source_row,mol_id,original_smiles,label,structure_status,standardized_smiles,identity,scaffold_group,removed_fragments,error,disposition,retained_identity_id,identity_split
0,TOX3021,CCOc1ccc2nc(S(N)(=O)=O)sc2c1,0.0,valid,CCOc1ccc2nc(S(N)(=O)=O)sc2c1,CCOc1ccc2nc(S(N)(=O)=O)sc2c1,c1ccc2scnc2c1,0,,included_representative,M_1fec2e6032a7893a,test
1,TOX3020,CCN1C(=O)NC(c2ccccc2)C1=O,0.0,valid,CCn1c(O)c(-c2ccccc2)[nH]c1=O,CCn1c(O)c(-c2ccccc2)[nH]c1=O,O=c1[nH]cc(-c2ccccc2)[nH]1,0,,included_representative,M_a50d3e78fd8a7747,calibration
2,TOX3024,CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C,,valid,CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C,CCC1(O)CCC2C3CCC4=CCCCC4C3CCC21C,C1=C2CCC3C4CCCC4CCC3C2CCC1,0,,missing_label,,
3,TOX3027,CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C,0.0,valid,CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C,CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C,c1ccccc1,0,,included_representative,M_631e5552f145334c,train
4,TOX20800,CC(O)(P(=O)(O)O)P(=O)(O)O,0.0,valid,CC(O)(P(=O)(O)O)P(=O)(O)O,CC(O)(P(=O)(O)O)P(=O)(O)O,__ACYCLIC__,0,,included_representative,M_f533e08745bad20b,train
5,TOX5110,CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C,0.0,valid,CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C,CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C,__ACYCLIC__,0,,included_representative,M_4b99793e26b884f3,train
6,TOX6619,O=S(=O)(Cl)c1ccccc1,0.0,valid,O=S(=O)(Cl)c1ccccc1,O=S(=O)(Cl)c1ccccc1,c1ccccc1,0,,included_representative,M_66a637c9bf28ff0f,train
7,TOX25232,O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1,0.0,valid,O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1,O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_fd047bcd77d5460f,train
8,TOX22514,OC[C@H](O)[C@@H](O)[C@H](O)CO,,valid,OC[C@@H](O)[C@H](O)[C@@H](O)CO,OCC(O)C(O)C(O)CO,__ACYCLIC__,0,,missing_label,M_61bd5442cd25567c,train
9,TOX22517,CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Zn+2],,multiple_carbon_fragments,,,,0,,missing_label,,
10,TOX25236,NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,,valid,NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,NC(=O)c1ccc[n+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C(O)C2O)c1,O=[PH](OCC1CCC(n2cnc3cncnc32)O1)O[PH](=O)OCC1CCC([n+]2ccccc2)O1,0,,missing_label,,
11,TOX25238,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I,0.0,valid,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,,included_representative,M_bb7db521275b5424,test
12,TOX6612,CC(C)COC(=O)C(C)C,0.0,valid,CC(C)COC(=O)C(C)C,CC(C)COC(=O)C(C)C,__ACYCLIC__,0,,included_representative,M_53b33481e3f75206,train
13,TOX6615,C=C(C)C(=O)OCCOC(=O)C(=C)C,0.0,valid,C=C(C)C(=O)OCCOC(=O)C(=C)C,C=C(C)C(=O)OCCOC(=O)C(=C)C,__ACYCLIC__,0,,included_representative,M_bd4cc5bbe947da1b,train
14,TOX15748,Cl/C=C\C[N+]12CN3CN(CN(C3)C1)C2,0.0,valid,Cl/C=C\C[N+]12CN3CN(CN(C3)C1)C2,ClC=CC[N+]12CN3CN(CN(C3)C1)C2,C1N2CN3CN1C[NH+](C2)C3,0,,included_representative,M_730ef100e1b6268a,train
15,TOX14833,O=C([O-])Cc1cccc2ccccc12,0.0,valid,O=C(O)Cc1cccc2ccccc12,O=C(O)Cc1cccc2ccccc12,c1ccc2ccccc2c1,0,,included_representative,M_83204d7da64e16fd,test
16,TOX26529,CCCCCCCCCCOCC(O)CN,,valid,CCCCCCCCCCOCC(O)CN,CCCCCCCCCCOCC(O)CN,__ACYCLIC__,0,,missing_label,,
17,TOX26524,CCN(CC)C(=O)c1cccnc1,0.0,valid,CCN(CC)C(=O)c1cccnc1,CCN(CC)C(=O)c1cccnc1,c1ccncc1,0,,included_representative,M_ef722fb05fe93948,train
18,TOX26525,COc1cc(O)cc(O)c1,0.0,valid,COc1cc(O)cc(O)c1,COc1cc(O)cc(O)c1,c1ccccc1,0,,included_representative,M_a89b46159154069f,train
19,TOX26526,CCOC(=O)c1cccnc1,,valid,CCOC(=O)c1cccnc1,CCOC(=O)c1cccnc1,c1ccncc1,0,,missing_label,,
20,TOX26521,CCOc1ccc(S(=O)(=O)O)c2cccnc12,0.0,valid,CCOc1ccc(S(=O)(=O)O)c2cccnc12,CCOc1ccc(S(=O)(=O)O)c2cccnc12,c1ccc2ncccc2c1,0,,included_representative,M_3992a98dc75f49c3,train
21,TOX26523,O=C(O)[C@H](O)c1ccccc1,0.0,valid,O=C(O)C(O)c1ccccc1,O=C(O)C(O)c1ccccc1,c1ccccc1,0,,included_representative,M_8e08b8e39fbc5abd,train
22,TOX4460,Nc1ccc(/N=N/c2ccccc2)cc1,,valid,Nc1ccc(N=Nc2ccccc2)cc1,Nc1ccc(N=Nc2ccccc2)cc1,c1ccc(N=Nc2ccccc2)cc1,0,,missing_label,,
23,TOX22631,CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,,valid,CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21,c1ccc(C2CCc3ccccc32)cc1,0,,missing_label,,
24,TOX22632,CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2,,valid,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2,CN1C2CCC1CC(OC(=O)c1cc(Cl)cc(Cl)c1)C2,O=C(OC1CC2CCC(C1)N2)c1ccccc1,0,,missing_label,,
25,TOX22633,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,,valid,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,c1ccc2c(c1)CCc1ccccc1N2,0,,missing_label,,
26,TOX1883,C#CCO,0.0,valid,C#CCO,C#CCO,__ACYCLIC__,0,,included_representative,M_ad92837b8413d7ff,train
27,TOX4463,Nc1ccccc1S(=O)(=O)O,,valid,Nc1ccccc1S(=O)(=O)O,Nc1ccccc1S(=O)(=O)O,c1ccccc1,0,,missing_label,,
28,TOX1885,CC(O)CC(C)(C)O,0.0,valid,CC(O)CC(C)(C)O,CC(O)CC(C)(C)O,__ACYCLIC__,0,,included_representative,M_059878f5d89a9c0d,train
29,TOX1886,CC(C)(C)CC(C)(C)N,0.0,valid,CC(C)(C)CC(C)(C)N,CC(C)(C)CC(C)(C)N,__ACYCLIC__,0,,included_representative,M_da0e6c4f46ea7903,train
30,TOX1889,CC(=O)CC(C)C,0.0,valid,CC(=O)CC(C)C,CC(=O)CC(C)C,__ACYCLIC__,0,,included_representative,M_54af572f4ab14f31,train
31,TOX1888,CCCC(C)=O,0.0,valid,CCCC(C)=O,CCCC(C)=O,__ACYCLIC__,0,,included_representative,M_48022b29c1cd04f7,train
32,TOX4465,Nc1nc2ccccc2[nH]1,0.0,valid,Nc1nc2ccccc2[nH]1,Nc1nc2ccccc2[nH]1,c1ccc2[nH]cnc2c1,0,,included_representative,M_02695ba9b892f5af,calibration
33,TOX1106,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,1.0,valid,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,c1ccccc1,0,,included_representative,M_cecc746ec1917270,train
34,TOX161,c1ccc(-c2ccccc2)cc1,0.0,valid,c1ccc(-c2ccccc2)cc1,c1ccc(-c2ccccc2)cc1,c1ccc(-c2ccccc2)cc1,0,,included_representative,M_27dacb226b18e24b,train
35,TOX22180,CNC(=O)Nc1ccc(Cl)c(Cl)c1,,valid,CNC(=O)Nc1ccc(Cl)c(Cl)c1,CNC(=O)Nc1ccc(Cl)c(Cl)c1,c1ccccc1,0,,missing_label,,
36,TOX22181,CC(=O)Nc1ccc(C)c(Cl)c1,,valid,CC(=O)Nc1ccc(C)c(Cl)c1,CC(=O)Nc1ccc(C)c(Cl)c1,c1ccccc1,0,,missing_label,,
37,TOX22187,CCCCNC(=S)NCCCC,0.0,valid,CCCCNC(=S)NCCCC,CCCCNC(=S)NCCCC,__ACYCLIC__,0,,included_representative,M_6aeeac11c878a50b,train
38,TOX22188,CCCCNC(=O)NCCCC,0.0,valid,CCCCNC(=O)NCCCC,CCCCNC(=O)NCCCC,__ACYCLIC__,0,,included_representative,M_f7412146bf67764c,train
39,TOX22189,CC(C)N(c1ccccc1)C(C)C,0.0,valid,CC(C)N(c1ccccc1)C(C)C,CC(C)N(c1ccccc1)C(C)C,c1ccccc1,0,,included_representative,M_11b792cdca835731,train
40,TOX7876,CCc1cccc(C)c1,0.0,valid,CCc1cccc(C)c1,CCc1cccc(C)c1,c1ccccc1,0,,included_representative,M_ed43a68816a398d0,train
41,TOX7877,CC(C)CCCCCCCOP(OCCCCCCCC(C)C)Oc1ccccc1,0.0,valid,CC(C)CCCCCCCOP(OCCCCCCCC(C)C)Oc1ccccc1,CC(C)CCCCCCCOP(OCCCCCCCC(C)C)Oc1ccccc1,c1ccccc1,0,,included_representative,M_f764c4adb70b8b7f,train
42,TOX7875,CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO,0.0,valid,CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO,CCCCCCCCC=CCCCCCCCC(=O)OC(CO)CO,__ACYCLIC__,0,,included_representative,M_2acb84f2e4e46dd7,train
43,TOX7870,CCCCCCCCCCC=CC1CC(=O)OC1=O,0.0,valid,CCCCCCCCCCC=Cc1cc(O)oc1O,CCCCCCCCCCC=Cc1cc(O)oc1O,c1ccoc1,0,,included_representative,M_83de8cffa4e2f709,calibration
44,TOX4110,CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,1.0,valid,CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,O=C(CNc1ccccc1)OCc1cccc(Oc2ccccc2)c1,0,,included_representative,M_7a997c50f61daed9,test
45,TOX4112,CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],0.0,valid,CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_3760c5e33c70bfa0,train
46,TOX4113,CCOP(=S)(CC)Sc1ccccc1,0.0,valid,CCOP(=S)(CC)Sc1ccccc1,CCOP(=S)(CC)Sc1ccccc1,c1ccccc1,0,,included_representative,M_af16704bdc7aa3ac,train
47,TOX27698,CC/C=C\CCCCO,0.0,valid,CC/C=C\CCCCO,CCC=CCCCCO,__ACYCLIC__,0,,included_representative,M_314f1eccba951f43,train
48,TOX27695,Nc1ccccc1C(=O)Oc1ccc2ccccc2c1,1.0,valid,Nc1ccccc1C(=O)Oc1ccc2ccccc2c1,Nc1ccccc1C(=O)Oc1ccc2ccccc2c1,O=C(Oc1ccc2ccccc2c1)c1ccccc1,0,,included_representative,M_855496726c34bd81,calibration
49,TOX24280,C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,0.0,valid,C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,c1ccc2c(CC3CC4CCN3CC4)ccnc2c1,0,,included_representative,M_aa531ec704ef17b4,test
50,TOX10138,CC(=O)CCC(C)=O,0.0,valid,CC(=O)CCC(C)=O,CC(=O)CCC(C)=O,__ACYCLIC__,0,,included_representative,M_132d3833ff053994,train
51,TOX21464,N#CCCNCCC#N,0.0,valid,N#CCCNCCC#N,N#CCCNCCC#N,__ACYCLIC__,0,,included_representative,M_a0dd1fbc5a0a6ffd,train
52,TOX21728,CCOc1ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1,,valid,CCOc1ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1,CCOc1ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1,C(=Cc1ccc(N=Nc2ccccc2)cc1)c1ccc(N=Nc2ccccc2)cc1,0,,missing_label,,
53,TOX21721,O=C1c2ccccc2C(=O)C1c1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2n1,,valid,O=C1c2ccccc2C(=O)C1c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2n1,O=C1c2ccccc2C(=O)C1c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2n1,O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1,0,,missing_label,,
54,TOX21726,O=C(Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3)c(S(=O)(=O)[O-])cc2c1)c1ccccc1,,valid,O=C(Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)O)cc4)cc3)c(S(=O)(=O)O)cc2c1)c1ccccc1,O=C(Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)O)cc4)cc3)c(S(=O)(=O)O)cc2c1)c1ccccc1,O=C(Nc1ccc2cc(N=Nc3ccc(N=Nc4ccccc4)cc3)ccc2c1)c1ccccc1,0,,missing_label,,
55,TOX24000,CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2,,valid,CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2,CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2,c1ccc2c(c1)CC(N1CCNCC1)c1ccccc1S2,0,,missing_label,,
56,TOX24002,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1,,valid,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1,COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1,c1ccccc1,0,,missing_label,,
57,TOX27071,Cc1ccccc1CCO,0.0,valid,Cc1ccccc1CCO,Cc1ccccc1CCO,c1ccccc1,0,,included_representative,M_e8aa14cd8b5f8255,train
58,TOX27070,Cc1nc(C)c(C)nc1C,0.0,valid,Cc1nc(C)c(C)nc1C,Cc1nc(C)c(C)nc1C,c1cnccn1,0,,included_representative,M_39cf590a3634ac2a,calibration
59,TOX27072,CC1=CC(O)CC(C)(C)C1,0.0,valid,CC1=CC(O)CC(C)(C)C1,CC1=CC(O)CC(C)(C)C1,C1=CCCCC1,0,,included_representative,M_2d7ebca6bcdb89c6,calibration
60,TOX27075,Cc1cnc(C)c(C)n1,0.0,valid,Cc1cnc(C)c(C)n1,Cc1cnc(C)c(C)n1,c1cnccn1,0,,included_representative,M_d590d5d5a601b35a,calibration
61,TOX27074,CC(C)COC(=O)c1ccccc1,0.0,valid,CC(C)COC(=O)c1ccccc1,CC(C)COC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_0af4deef56f97e07,train
62,TOX27078,C=C(C)[C@@H]1CC=C(C)CC1,0.0,valid,C=C(C)[C@@H]1CC=C(C)CC1,C=C(C)C1CC=C(C)CC1,C1=CCCCC1,0,,included_representative,M_2366461d4b7d229f,calibration
63,TOX19719,O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
64,TOX957,Nc1ccc(N)c([N+](=O)[O-])c1,1.0,valid,Nc1ccc(N)c([N+](=O)[O-])c1,Nc1ccc(N)c([N+](=O)[O-])c1,c1ccccc1,0,,included_representative,M_ce95524e5120b106,train
65,TOX24915,CC1COc2ccccc2N1,,valid,CC1COc2ccccc2N1,CC1COc2ccccc2N1,c1ccc2c(c1)NCCO2,0,,missing_label,,
66,TOX24914,O=C(O)c1cc(Cl)cc(Cl)c1O,,valid,O=C(O)c1cc(Cl)cc(Cl)c1O,O=C(O)c1cc(Cl)cc(Cl)c1O,c1ccccc1,0,,missing_label,,
67,TOX24913,CCCCCCCCCCCC(=O)NCCCN(C)C,,valid,CCCCCCCCCCCC(=O)NCCCN(C)C,CCCCCCCCCCCC(=O)NCCCN(C)C,__ACYCLIC__,0,,missing_label,,
68,TOX24911,CC(C)CCCCCOC(=O)CCS,0.0,valid,CC(C)CCCCCOC(=O)CCS,CC(C)CCCCCOC(=O)CCS,__ACYCLIC__,0,,included_representative,M_afd77d783e9aba5a,train
69,TOX956,O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O,0.0,unsupported_parent_element,,,,0,,unsupported_parent_element,,
70,TOX24919,CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS,0.0,valid,CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS,CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS,__ACYCLIC__,0,,included_representative,M_f38a5fec3421bf57,train
71,TOX24918,C=CCOc1c(Br)cc(Br)cc1Br,,valid,C=CCOc1c(Br)cc(Br)cc1Br,C=CCOc1c(Br)cc(Br)cc1Br,c1ccccc1,0,,missing_label,,
72,TOX9739,F[B-](F)(F)F.[H+],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
73,TOX9733,CC(C)[C@H]1CC[C@H](C)C[C@@H]1O,0.0,valid,CC(C)[C@H]1CC[C@H](C)C[C@@H]1O,CC1CCC(C(C)C)C(O)C1,C1CCCCC1,0,,included_representative,M_0fb1d6b86e8de272,calibration
74,TOX6050,C(=C/c1ccccc1)\c1ccccc1,,valid,C(=C\c1ccccc1)/c1ccccc1,C(=Cc1ccccc1)c1ccccc1,C(=Cc1ccccc1)c1ccccc1,0,,missing_label,M_4da888fa41838470,train
75,TOX5649,Cc1ccc2c(ccc3ccccc32)c1,,valid,Cc1ccc2c(ccc3ccccc32)c1,Cc1ccc2c(ccc3ccccc32)c1,c1ccc2c(c1)ccc1ccccc12,0,,missing_label,,
76,TOX2968,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,0.0,valid,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,O=c1[nH]c(=O)c2c(ncn2CC2OCCO2)[nH]1,0,,included_representative,M_78d3a31e126a3c92,train
77,TOX2967,C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O,0.0,valid,C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,,included_representative,M_d0e8d4e8c92f2ed9,test
78,TOX2614,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,,valid,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3,c1ccc2c(c1)CC1NCCc3cccc-2c31,0,,missing_label,,
79,TOX2617,COC(=O)C1=CCCN(C)C1,0.0,valid,COC(=O)C1=CCCN(C)C1,COC(=O)C1=CCCN(C)C1,C1=CCNCC1,0,,included_representative,M_f50474da123ecd19,test
80,TOX2611,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,,valid,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,O=C1c2ccccc2C(=O)C1c1ccccc1,0,,missing_label,,
81,TOX5642,Cc1ccc(C(=O)O)cc1[N+](=O)[O-],0.0,valid,Cc1ccc(C(=O)O)cc1[N+](=O)[O-],Cc1ccc(C(=O)O)cc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_87722bfe2ccb0dec,train
82,TOX5641,Cc1cc(C(=O)O)ccc1[N+](=O)[O-],0.0,valid,Cc1cc(C(=O)O)ccc1[N+](=O)[O-],Cc1cc(C(=O)O)ccc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_784ad5a983625d80,train
83,TOX2612,CCCC(CCC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C,0.0,valid,CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C,CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C,C1CC2CCC(C1)[NH2+]2,0,,included_representative,M_a43563234ec9f96c,calibration
84,TOX27158,CCCCCC(C)O,0.0,valid,CCCCCC(C)O,CCCCCC(C)O,__ACYCLIC__,0,,included_representative,M_2c52c344fd60bee3,train
85,TOX1708,O=C([O-])c1ccccc1O,,valid,O=C(O)c1ccccc1O,O=C(O)c1ccccc1O,c1ccccc1,0,,missing_label,M_659f55e41ad58b23,train
86,TOX1709,NC(=O)c1ccccc1,0.0,valid,NC(=O)c1ccccc1,NC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_938a783c4e867ddf,train
87,TOX25756,CCN1CCc2nc(N)oc2CC1,,valid,CCN1CCc2nc(N)oc2CC1,CCN1CCc2nc(N)oc2CC1,c1nc2c(o1)CCNCC2,0,,missing_label,,
88,TOX25757,CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1,,valid,CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1,CC(C)(C)C1(O)CCN2CC3c4ccccc4CCc4cccc(c43)C2C1,c1ccc2c(c1)CCc1cccc3c1C2CN1CCCCC31,0,,missing_label,,
89,TOX9559,O=C1C(N(CO)C(=O)NCO)N(CO)C(=O)N1CO,0.0,valid,O=C(NCO)N(CO)c1c(O)n(CO)c(=O)n1CO,O=C(NCO)N(CO)c1c(O)n(CO)c(=O)n1CO,O=c1[nH]cc[nH]1,0,,included_representative,M_e7af94b40fa526af,calibration
90,TOX25755,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,0.0,valid,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C=CBr,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,,included_representative,M_33c85ac5b7c5eefc,test
91,TOX25752,OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1,,valid,OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1,OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1,C1=Cc2ccccc2N(CCCN2CCNCC2)c2ccccc21,0,,missing_label,,
92,TOX25753,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,0.0,valid,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,c1ccccc1,0,,included_representative,M_f3defcbc31d4433b,train
93,TOX25750,CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0.0,valid,CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,c1ccc(C(CCCN2CCNCC2)c2ccccc2)cc1,0,,included_representative,M_8874294b389fe5a8,train
94,TOX958,Nc1ccc([N+](=O)[O-])cc1N,1.0,valid,Nc1ccc([N+](=O)[O-])cc1N,Nc1ccc([N+](=O)[O-])cc1N,c1ccccc1,0,,included_representative,M_c2384e9da973ff26,train
95,TOX14836,[I-].[K+],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
96,TOX4786,O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,0.0,valid,O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O,O=C(C=Cc1ccccc1)OC1CCCCC1,0,,included_representative,M_996a545962502739,calibration
97,TOX18317,Oc1nc(Cl)c(Cl)cc1Cl,1.0,valid,O=c1[nH]c(Cl)c(Cl)cc1Cl,O=c1[nH]c(Cl)c(Cl)cc1Cl,O=c1cccc[nH]1,0,,included_representative,M_24ad0cbe0d2b7651,train
98,TOX5391,C/C=C/C=C/C=O,0.0,valid,CC=CC=CC=O,CC=CC=CC=O,__ACYCLIC__,0,,included_representative,M_5c8a54201c4bc7d4,train
99,TOX4781,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl,,valid,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl,c1ccccc1,0,,missing_label,,
100,TOX5395,C[Si](C)(C)N[Si](C)(C)C,0.0,valid,C[Si](C)(C)N[Si](C)(C)C,C[Si](C)(C)N[Si](C)(C)C,__ACYCLIC__,0,,included_representative,M_5e21df8293e67571,train
101,TOX4783,C=CC(=O)OCCCl,0.0,valid,C=CC(=O)OCCCl,C=CC(=O)OCCCl,__ACYCLIC__,0,,included_representative,M_05ea1eb84a7c2028,train
102,TOX12376,COCC(C)N(C(=O)CCl)c1c(C)csc1C,,valid,COCC(C)N(C(=O)CCl)c1c(C)csc1C,COCC(C)N(C(=O)CCl)c1c(C)csc1C,c1ccsc1,0,,missing_label,,
103,TOX25538,CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1,0.0,valid,CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3csc(N)n3)[C@H]2SC1,CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3csc(N)n3)C2SC1,O=C(Cc1cscn1)NC1C(=O)N2C=C(CSc3nnn[nH]3)CSC12,0,,included_representative,M_9be51e2646887370,train
104,TOX12375,C/C(=N\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)[O-],0.0,valid,CC(=NNC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O,CC(=NNC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O,O=C(NN=Cc1ccccn1)Nc1ccccc1,0,,included_representative,M_367201e7959ca29f,test
105,TOX12372,CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1,,valid,CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1,CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1,c1ccc(Oc2ccc(C3(Cn4cncn4)OCCO3)cc2)cc1,0,,missing_label,,
106,TOX25533,CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1,0.0,valid,CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1,CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1,c1ccc2c(CCCC3CCCO3)cccc2c1,0,,included_representative,M_1dd4664c4c3a0f16,train
107,TOX25530,CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,0.0,valid,CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,CCNC1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,O=S1(=O)CCCc2ccsc21,0,,included_representative,M_2c945359903ab291,train
108,TOX25531,CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,0.0,valid,CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,CCNC1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,O=S1(=O)NCCc2ccsc21,0,,included_representative,M_8616188a20806b08,test
109,TOX25536,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,0.0,valid,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,c1ccc(Cc2ccccn2)cc1,0,,included_representative,M_da3c95e3b65c72c3,calibration
110,TOX25537,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2[C@H]5O)N3[C@@H]1O,,valid,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2[C@H]5O)N3[C@@H]1O,CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O,c1ccc2c(c1)NC1C3CC4CCN3C3CC21CC43,0,,missing_label,,
111,TOX25534,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,,valid,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,O=C1C=CC2C(=C1)CCC1C2CCC2C1CC1OCOC12,0,,missing_label,,
112,TOX12379,CSC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)SC)c1CC(C)C,,valid,CSC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)SC)c1CC(C)C,CSC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)SC)c1CC(C)C,c1ccncc1,0,,missing_label,,
113,TOX28632,O=C(O)/C=C(\CC(=O)O)C(=O)O,0.0,valid,O=C(O)C=C(CC(=O)O)C(=O)O,O=C(O)C=C(CC(=O)O)C(=O)O,__ACYCLIC__,0,,included_representative,M_88c39250da37c7cb,train
114,TOX28633,CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](OC(=O)CCCCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1,0.0,valid,CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](OC(=O)CCCCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1,CCCCCCCCCCCCCCCC(=O)OC1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CC(OC(=O)CCCCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1,C(=CC=CC=CC=CC=CC1=CCCCC1)C=CC=CC=CC=CC1=CCCCC1,0,,included_representative,M_e2bf80405787525c,calibration
115,TOX28630,O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO,,valid,O=C(C(O)CO)C(O)C(O)CO,O=C(C(O)CO)C(O)C(O)CO,__ACYCLIC__,0,,missing_label,,
116,TOX14792,CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,,valid,CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,O=C(Nc1ccccc1)C1=COCCS1(=O)=O,0,,missing_label,,
117,TOX28636,CNCC(=O)c1ccc(O)c(O)c1,,valid,CNCC(=O)c1ccc(O)c(O)c1,CNCC(=O)c1ccc(O)c(O)c1,c1ccccc1,0,,missing_label,,
118,TOX24394,CC(C)(C)C1CCC(=O)CC1,0.0,valid,CC(C)(C)C1CCC(=O)CC1,CC(C)(C)C1CCC(=O)CC1,O=C1CCCCC1,0,,included_representative,M_0c0040d4ebd87ab6,test
119,TOX3568,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3C[C@@H]12,0.0,valid,CN(C)C1C(=O)C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@@](C)(O)C3C[C@@H]12,CN(C)C1C(=O)C(C(=O)NCN2CCCC2)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3CC12,O=C1CC2CC3Cc4ccccc4C(=O)C3C(=O)C2C(=O)C1C(=O)NCN1CCCC1,0,,included_representative,M_5294a884892d202c,train
120,TOX28634,CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21,0.0,valid,CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21,CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21,c1ccc(C2=NCCNc3ccccc32)cc1,0,,included_representative,M_132f2cb30d194c0e,test
121,TOX3565,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12,0.0,valid,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12,c1ncn(Cc2ccc3[nH]ccc3c2)n1,0,,included_representative,M_6f29a19c33efe45e,train
122,TOX28635,CCCCC(=O)[O-],0.0,valid,CCCCC(=O)O,CCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_1f6e17f209ee6aef,train
123,TOX7019,CCCCCCCCCCCCCC(=O)OC,0.0,valid,CCCCCCCCCCCCCC(=O)OC,CCCCCCCCCCCCCC(=O)OC,__ACYCLIC__,0,,included_representative,M_4c5fdc6c3711c8f6,train
124,TOX26715,Nc1ccncc1N,,valid,Nc1ccncc1N,Nc1ccncc1N,c1ccncc1,0,,missing_label,,
125,TOX7014,CCCCCCC(C)O,0.0,valid,CCCCCCC(C)O,CCCCCCC(C)O,__ACYCLIC__,0,,included_representative,M_05f84c0bbdfc0ce2,train
126,TOX22494,CCC[Si](OC)(OC)OC,0.0,valid,CCC[Si](OC)(OC)OC,CCC[Si](OC)(OC)OC,__ACYCLIC__,0,,included_representative,M_f205082e7db34bae,train
127,TOX27088,CC1=C(CC=O)C(C)(C)CCC1,0.0,valid,CC1=C(CC=O)C(C)(C)CCC1,CC1=C(CC=O)C(C)(C)CCC1,C1=CCCCC1,0,,included_representative,M_8674242e2096f144,calibration
128,TOX3702,NCCNCCNCCN,0.0,valid,NCCNCCNCCN,NCCNCCNCCN,__ACYCLIC__,0,,included_representative,M_1a0f38aa9bcb8cc0,train
129,TOX3706,C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O,,valid,C[C@]12CC[C@H]3[C@@H](CC[C@@]45OC4C(=O)C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O,CC12CCC3C(CCC45OC4C(=O)C(C#N)CC35C)C1CCC2O,O=C1CCC2C3CCC4CCCC4C3CCC23OC13,0,,missing_label,,
130,TOX4280,CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,0.0,valid,CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,c1ccc(C2(Cn3cncn3)OCCO2)cc1,0,,included_representative,M_5909dec8e68d59b7,calibration
131,TOX4930,Cc1ccc(N)c(N)c1,,valid,Cc1ccc(N)c(N)c1,Cc1ccc(N)c(N)c1,c1ccccc1,0,,missing_label,,
132,TOX4931,CCCCCNCCCCC,0.0,valid,CCCCCNCCCCC,CCCCCNCCCCC,__ACYCLIC__,0,,included_representative,M_670cc18c70aed028,train
133,TOX4284,COCC(C)O,0.0,valid,COCC(C)O,COCC(C)O,__ACYCLIC__,0,,included_representative,M_43a652b0c3d383fe,train
134,TOX4937,c1ccc2c(c1)Oc1ccccc1S2,1.0,valid,c1ccc2c(c1)Oc1ccccc1S2,c1ccc2c(c1)Oc1ccccc1S2,c1ccc2c(c1)Oc1ccccc1S2,0,,included_representative,M_50b3a16a1a82b33f,calibration
135,TOX4286,CC1CN1,0.0,valid,CC1CN1,CC1CN1,C1CN1,0,,included_representative,M_9a7c15ad40f12eb3,test
136,TOX4287,CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,0.0,valid,CCc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1,CCc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1,O=C1CNC(c2ccccn2)=N1,0,,included_representative,M_e3a9041eb18e6d08,test
137,TOX25914,NCC(=O)CCC(=O)O,,valid,NCC(=O)CCC(=O)O,NCC(=O)CCC(=O)O,__ACYCLIC__,0,,missing_label,,
138,TOX25447,Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1,0.0,valid,Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1,Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1,c1ccc(COC(Cn2ccnc2)c2ccccc2)cc1,0,,included_representative,M_1d20f4a4bfa7cb44,test
139,TOX175,Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1,1.0,valid,Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1,Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1,c1ccc(Oc2ccc(Oc3ccccn3)cc2)nc1,0,,included_representative,M_d0ba2611b6e2b5de,calibration
140,TOX25916,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,1.0,valid,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,c1ccc(OCCNCCCOc2cccc3[nH]c4ccccc4c23)cc1,0,,included_representative,M_02a8dd3c9491e916,train
141,TOX173,ClCOCCl,0.0,valid,ClCOCCl,ClCOCCl,__ACYCLIC__,0,,included_representative,M_8f916a73cc33ddf0,train
142,TOX179,CC(O)CNCC(C)O,0.0,valid,CC(O)CNCC(C)O,CC(O)CNCC(C)O,__ACYCLIC__,0,,included_representative,M_e21e211754b1aeb2,train
143,TOX13979,C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O,0.0,valid,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,C1CCC2C(C1)CCC1C3CCCC3CCC21,0,,included_representative,M_46f12e930a795b55,train
144,TOX17262,CC(=O)[C@H]1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,0.0,valid,CC(=O)C1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,CC(=O)C1C(C#N)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C,C1=C2CCCCC2C2CCC3CCCC3C2C1,0,,included_representative,M_36d39449f8663a97,test
145,TOX25007,O=[N+]([O-])c1ccc([As](=O)(O)O)cc1,0.0,unsupported_parent_element,,,,0,,unsupported_parent_element,,
146,TOX5886,CCOC(=O)C1OC1c1ccccc1,0.0,valid,CCOC(=O)C1OC1c1ccccc1,CCOC(=O)C1OC1c1ccccc1,c1ccc(C2CO2)cc1,0,,included_representative,M_85bdee943bc503f1,calibration
147,TOX5889,ONc1ccccc1,,valid,ONc1ccccc1,ONc1ccccc1,c1ccccc1,0,,missing_label,,
148,TOX5888,O=CC(=O)c1ccccc1,0.0,valid,O=CC(=O)c1ccccc1,O=CC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_ebfee24e355bbf30,train
149,TOX21803,[Cu]I,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
150,TOX21530,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-],0.0,valid,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O,__ACYCLIC__,0,,included_representative,M_a9496f1543e11caf,train
151,TOX25005,ClCc1ccc(Cl)cc1Cl,,valid,ClCc1ccc(Cl)cc1Cl,ClCc1ccc(Cl)cc1Cl,c1ccccc1,0,,missing_label,,
152,TOX6867,O=C(O)CCCCCCCCC(=O)O,0.0,valid,O=C(O)CCCCCCCCC(=O)O,O=C(O)CCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_8156b20c31aad004,train
153,TOX6864,CCCCCCCC(=O)OC,0.0,valid,CCCCCCCC(=O)OC,CCCCCCCC(=O)OC,__ACYCLIC__,0,,included_representative,M_8fd5ae884616dce6,train
154,TOX6863,CC(O)COCC(C)O,0.0,valid,CC(O)COCC(C)O,CC(O)COCC(C)O,__ACYCLIC__,0,,included_representative,M_28ecef7a946ddfe9,train
155,TOX31626,Cc1ccc(C(=O)C(=O)[O-])cc1C,,valid,Cc1ccc(C(=O)C(=O)O)cc1C,Cc1ccc(C(=O)C(=O)O)cc1C,c1ccccc1,0,,missing_label,,
156,TOX26644,O=C([O-])COc1nn(Cc2ccccc2)c2ccccc12,0.0,valid,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,c1ccc(Cn2ncc3ccccc32)cc1,0,,included_representative,M_d73f38ac3ee399a0,calibration
157,TOX2107,Cc1ncc[nH]1,0.0,valid,Cc1ncc[nH]1,Cc1ncc[nH]1,c1c[nH]cn1,0,,included_representative,M_c69dec033446b4d0,test
158,TOX27268,COc1ccc2sc(C(=O)Nc3nnn[n-]3)c(OC(C)C)c2c1,,valid,COc1ccc2sc(C(=O)Nc3nn[nH]n3)c(OC(C)C)c2c1,COc1ccc2sc(C(=O)Nc3nn[nH]n3)c(OC(C)C)c2c1,O=C(Nc1nn[nH]n1)c1cc2ccccc2s1,0,,missing_label,,
159,TOX27264,Oc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(F)cc3)CC1)[C@H]2O,,valid,Oc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(F)cc3)CC1)[C@H]2O,Oc1ccc2c(c1)OCC(N1CCC(O)(c3ccc(F)cc3)CC1)C2O,c1ccc(C2CCN(C3COc4ccccc4C3)CC2)cc1,0,,missing_label,,
160,TOX27265,O=C(O)CCN(C1(C(=O)NO)CCCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1,,valid,O=C(O)CCN(C1(C(O)=NO)CCCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1,O=C(O)CCN(C1(C(O)=NO)CCCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1,O=S(=O)(NC1CCCC1)c1ccc(Oc2ccccc2)cc1,0,,missing_label,,
161,TOX27266,O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOCC1,0.0,valid,O=S(=O)(NC1(C(O)=NO)CCOCC1)c1ccc(Oc2ccc(F)cc2)cc1,O=S(=O)(NC1(C(O)=NO)CCOCC1)c1ccc(Oc2ccc(F)cc2)cc1,O=S(=O)(NC1CCOCC1)c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_6ff913ae05f6c81d,train
162,TOX27267,Cc1nc(C)nc(N2C[C@H](C)N(c3ccnc([C@@H](C)O)n3)[C@H](C)C2)n1,0.0,valid,Cc1nc(C)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1,Cc1nc(C)nc(N2CC(C)N(c3ccnc(C(C)O)n3)C(C)C2)n1,c1cc(N2CCN(c3ncncn3)CC2)ncn1,0,,included_representative,M_c8d5d91e6b89bf26,train
163,TOX27261,CC[C@H](C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,,valid,CC[C@H](C)C(C(=O)O)n1sc2ccccc2c1=O,CCC(C)C(C(=O)O)n1sc2ccccc2c1=O,O=c1[nH]sc2ccccc12,0,,missing_label,,
164,TOX27262,Cc1cc(SC2=C(O)C[C@@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO,0.0,valid,Cc1cc(SC2C(=O)C[C@@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO,Cc1cc(SC2C(=O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO,O=C1CC(CCc2ccccc2)OC(=O)C1Sc1ccccc1,0,,included_representative,M_ab34b42188631f07,test
165,TOX27263,CCn1nc(C)c2c1C(=O)NCC(c1ccc(O)cc1)=N2,0.0,valid,CCn1nc(C)c2c1C(=O)NCC(c1ccc(O)cc1)=N2,CCn1nc(C)c2c1C(=O)NCC(c1ccc(O)cc1)=N2,O=C1NCC(c2ccccc2)=Nc2cn[nH]c21,0,,included_representative,M_d203510713340f57,test
166,TOX26647,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-],0.0,valid,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,0,,included_representative,M_087b53a0a567ea22,test
167,TOX28974,CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1,,valid,CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1,CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1,c1ccc2c(c1)Oc1ccccc1C1CNCC21,0,,missing_label,,
168,TOX3721,CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@H]2C)O[C@@H](C)[C@@H]1OC(C)=O,0.0,valid,CO[C@H]1C[C@H](O[C@@H]2C(C)C(=O)O[C@H](C)[C@H](C)[C@H](OC(C)=O)C(C)C(=O)[C@@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@H]2C)O[C@@H](C)[C@@H]1OC(C)=O,COC1CC(OC2C(C)C(=O)OC(C)C(C)C(OC(C)=O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3OC(C)=O)C2C)OC(C)C1OC(C)=O,O=C1CC(OC2CCCCO2)CC(OC2CCCCO2)CCC2(CO2)C(=O)CCCCO1,0,,included_representative,M_1cc8b5b1216ed764,test
169,TOX22379,CO[Si](C)(C)OC,0.0,valid,CO[Si](C)(C)OC,CO[Si](C)(C)OC,__ACYCLIC__,0,,included_representative,M_8f7c4078dd4a71ee,train
170,TOX20283,CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,1.0,valid,CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_858b4a8a357db588,calibration
171,TOX20287,CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1,1.0,valid,CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1,CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_b4518f61796109bc,train
172,TOX20285,CC(=O)c1ccccc1O,0.0,valid,CC(=O)c1ccccc1O,CC(=O)c1ccccc1O,c1ccccc1,0,,included_representative,M_d29de9b2993364ed,train
173,TOX20284,O=C(O)Cc1c(Cl)ccc(Cl)c1Cl,0.0,valid,O=C(O)Cc1c(Cl)ccc(Cl)c1Cl,O=C(O)Cc1c(Cl)ccc(Cl)c1Cl,c1ccccc1,0,,included_representative,M_5cc1752eee86f9a8,train
174,TOX20289,O=C(O)c1cccc(Cl)n1,0.0,valid,O=C(O)c1cccc(Cl)n1,O=C(O)c1cccc(Cl)n1,c1ccncc1,0,,included_representative,M_c469def366502ecf,train
175,TOX1553,CCCCCCCCCC=O,0.0,valid,CCCCCCCCCC=O,CCCCCCCCCC=O,__ACYCLIC__,0,,included_representative,M_344de3e2c0e391cb,train
176,TOX4704,Cc1ccc(C(C)(C)C)cc1,0.0,valid,Cc1ccc(C(C)(C)C)cc1,Cc1ccc(C(C)(C)C)cc1,c1ccccc1,0,,included_representative,M_525c3e6cf97ebfc6,train
177,TOX1557,BrCBr,0.0,valid,BrCBr,BrCBr,__ACYCLIC__,0,,included_representative,M_d19090d43acaa699,train
178,TOX10307,Nc1cc(Cl)cc(Cl)c1,0.0,valid,Nc1cc(Cl)cc(Cl)c1,Nc1cc(Cl)cc(Cl)c1,c1ccccc1,0,,included_representative,M_4262a2e02f37d7e9,train
179,TOX1554,CCCCCCCCCC(=O)O,,valid,CCCCCCCCCC(=O)O,CCCCCCCCCC(=O)O,__ACYCLIC__,0,,missing_label,,
180,TOX1559,CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O,1.0,valid,CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O,CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O,c1ccccc1,0,,included_representative,M_6528f4a52810e589,train
181,TOX27484,O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Mg+2],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
182,TOX27487,CCCCCCCCCOS(=O)(=O)[O-],0.0,valid,CCCCCCCCCOS(=O)(=O)O,CCCCCCCCCOS(=O)(=O)O,__ACYCLIC__,0,,included_representative,M_5b0eb5248820b308,train
183,TOX7249,O=Cc1ccc(C(=O)O)cc1,0.0,valid,O=Cc1ccc(C(=O)O)cc1,O=Cc1ccc(C(=O)O)cc1,c1ccccc1,0,,included_representative,M_25e1330adbe7e7d7,train
184,TOX7244,CCC(Cl)CCl,0.0,valid,CCC(Cl)CCl,CCC(Cl)CCl,__ACYCLIC__,0,,included_representative,M_56677d3718b623b2,train
185,TOX7247,CC(C)(O)c1ccccc1,,valid,CC(C)(O)c1ccccc1,CC(C)(O)c1ccccc1,c1ccccc1,0,,missing_label,,
186,TOX7246,O=C1CCCN1,0.0,valid,O=C1CCCN1,O=C1CCCN1,O=C1CCCN1,0,,included_representative,M_fb7798f75f8e7a9d,test
187,TOX7241,ClCc1ccccc1Cl,,valid,ClCc1ccccc1Cl,ClCc1ccccc1Cl,c1ccccc1,0,,missing_label,,
188,TOX7240,Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1,,valid,Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1,Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1,c1ccccc1,0,,missing_label,,
189,TOX24613,N#CC1(N=NC2(C#N)CCCCC2)CCCCC1,0.0,valid,N#CC1(N=NC2(C#N)CCCCC2)CCCCC1,N#CC1(N=NC2(C#N)CCCCC2)CCCCC1,C1CCC(N=NC2CCCCC2)CC1,0,,included_representative,M_c72d8472ed2ea4a4,train
190,TOX24615,C=CC(=O)OCCOC(=O)C=C,0.0,valid,C=CC(=O)OCCOC(=O)C=C,C=CC(=O)OCCOC(=O)C=C,__ACYCLIC__,0,,included_representative,M_8314e5765635885d,train
191,TOX24616,CCCC[P+](CCCC)(CCCC)CCCC,0.0,valid,CCCC[P+](CCCC)(CCCC)CCCC,CCCC[P+](CCCC)(CCCC)CCCC,__ACYCLIC__,0,,included_representative,M_5f244278793e5b59,train
192,TOX24617,N#CCc1cccc(C(F)(F)F)c1,0.0,valid,N#CCc1cccc(C(F)(F)F)c1,N#CCc1cccc(C(F)(F)F)c1,c1ccccc1,0,,included_representative,M_b8e892d12252db5f,train
193,TOX24618,COc1cccc(Br)c1,0.0,valid,COc1cccc(Br)c1,COc1cccc(Br)c1,c1ccccc1,0,,included_representative,M_9be2b68187176cbb,train
194,TOX24619,CCCCCCCCNC,0.0,valid,CCCCCCCCNC,CCCCCCCCNC,__ACYCLIC__,0,,included_representative,M_82faf8d356b022b2,train
195,TOX21884,CCC1OCC(COc2ccc(Oc3ccccc3)cc2)O1,,valid,CCC1OCC(COc2ccc(Oc3ccccc3)cc2)O1,CCC1OCC(COc2ccc(Oc3ccccc3)cc2)O1,c1ccc(Oc2ccc(OCC3COCO3)cc2)cc1,0,,missing_label,,
196,TOX3951,CC1=C(C(=O)Nc2ccccc2)SCCO1,0.0,valid,CC1=C(C(=O)Nc2ccccc2)SCCO1,CC1=C(C(=O)Nc2ccccc2)SCCO1,O=C(Nc1ccccc1)C1=COCCS1,0,,included_representative,M_6efeaf3e8d41c303,train
197,TOX3950,CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,,valid,CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,c1ccc2c(c1)CCO2,0,,missing_label,,
198,TOX21880,Cc1cc(OC(=O)N(C)C)nn1C(=O)N(C)C,0.0,valid,Cc1cc(OC(=O)N(C)C)nn1C(=O)N(C)C,Cc1cc(OC(=O)N(C)C)nn1C(=O)N(C)C,c1cn[nH]c1,0,,included_representative,M_82e01dd4368adb40,test
199,TOX26235,Cc1ccc2c(Br)cc(Br)c(O)c2n1,1.0,valid,Cc1ccc2c(Br)cc(Br)c(O)c2n1,Cc1ccc2c(Br)cc(Br)c(O)c2n1,c1ccc2ncccc2c1,0,,included_representative,M_715f52bb07c60f0b,train
200,TOX768,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,1.0,valid,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,O=c1cc(-c2ccccc2)oc2ccccc12,0,,included_representative,M_3811f42d3c15ed32,train
201,TOX7312,CC(O)COc1ccccc1,0.0,valid,CC(O)COc1ccccc1,CC(O)COc1ccccc1,c1ccccc1,0,,included_representative,M_83377e909be9dfce,train
202,TOX760,O=P1(NCCCl)OCCCN1CCCl,0.0,valid,O=P1(NCCCl)OCCCN1CCCl,O=P1(NCCCl)OCCCN1CCCl,O=[PH]1NCCCO1,0,,included_representative,M_dba89c2f6ce6de6a,train
203,TOX761,C=CC(=C)C,0.0,valid,C=CC(=C)C,C=CC(=C)C,__ACYCLIC__,0,,included_representative,M_42afa455bb292a3f,train
204,TOX762,CC(C)O,0.0,valid,CC(C)O,CC(C)O,__ACYCLIC__,0,,included_representative,M_dbb1ac6e5de73597,train
205,TOX764,CC(C)OC(=O)Nc1cccc(Cl)c1,,valid,CC(C)OC(=O)Nc1cccc(Cl)c1,CC(C)OC(=O)Nc1cccc(Cl)c1,c1ccccc1,0,,missing_label,,
206,TOX766,CC(C)OC(=O)Nc1ccccc1,0.0,valid,CC(C)OC(=O)Nc1ccccc1,CC(C)OC(=O)Nc1ccccc1,c1ccccc1,0,,included_representative,M_10e21bac6900ecd2,train
207,TOX767,CC=Cc1ccc2c(c1)OCO2,0.0,valid,CC=Cc1ccc2c(c1)OCO2,CC=Cc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,,included_representative,M_236c497389fbafcb,test
208,TOX17072,CCCC(CCC)C(=O)[O-],0.0,valid,CCCC(CCC)C(=O)O,CCCC(CCC)C(=O)O,__ACYCLIC__,0,,included_representative,M_d104b6fa2b82b460,train
209,TOX21085,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0.0,valid,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,O=c1ccn2c3c(c(N4CCNCC4)ccc13)OCC2,0,,included_representative,M_5a58b7921bfacc7a,test
210,TOX26236,CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,,valid,CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,c1ccc2ccccc2c1,0,,missing_label,,
211,TOX21080,CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC,0.0,valid,CCN(Cc1ccc(Cl)nc1)C(C[N+](=O)[O-])=NC,CCN(Cc1ccc(Cl)nc1)C(C[N+](=O)[O-])=NC,c1ccncc1,0,,included_representative,M_91f236c2326b51d4,train
212,TOX27871,CC1CCC(C(C)C)C(OC(=O)c2ccccc2N)C1,1.0,valid,CC1CCC(C(C)C)C(OC(=O)c2ccccc2N)C1,CC1CCC(C(C)C)C(OC(=O)c2ccccc2N)C1,O=C(OC1CCCCC1)c1ccccc1,0,,included_representative,M_1028eac395c8b0c6,train
213,TOX27870,O=C(c1ccccc1)c1cc(Cl)ccc1O,1.0,valid,O=C(c1ccccc1)c1cc(Cl)ccc1O,O=C(c1ccccc1)c1cc(Cl)ccc1O,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_2d75d262c206e22e,test
214,TOX27873,OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O,0.0,valid,OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O,OCC1(O)OCC(O)C(O)C1O,C1CCOCC1,0,,included_representative,M_39073bf356e45656,calibration
215,TOX27872,Cc1ccc(C=C2C(=O)C3CCC2C3(C)C)cc1,1.0,valid,Cc1ccc(C=C2C(=O)C3CCC2C3(C)C)cc1,Cc1ccc(C=C2C(=O)C3CCC2C3(C)C)cc1,O=C1C(=Cc2ccccc2)C2CCC1C2,0,,included_representative,M_da4da44919038f4e,train
216,TOX27875,CC(C)C[P+](C)(CC(C)C)CC(C)C,0.0,valid,CC(C)C[P+](C)(CC(C)C)CC(C)C,CC(C)C[P+](C)(CC(C)C)CC(C)C,__ACYCLIC__,0,,included_representative,M_b5f7cfdb631d7d2c,train
217,TOX27874,C=C1C[C@]23CC[C@@H]4[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC[C@]4(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C3,0.0,valid,C=C1C[C@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C3,C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)CCCC4(C)C2CC(OC2OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C2OC2OC(CO)C(O)C(O)C2O)C1C3,C=C1CC23CCC4C(C(=O)OC5CCCCO5)CCCC4C2CC(OC2OCCC(OC4CCCCO4)C2OC2CCCCO2)C1C3,0,,included_representative,M_ceb413e9d0d5e72e,calibration
218,TOX27876,CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC,1.0,valid,CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC,CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC,__ACYCLIC__,0,,included_representative,M_2afcedefb4dc1f3e,train
219,TOX6265,CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1,0.0,valid,CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1,CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1,c1ccccc1,0,,included_representative,M_d3e3df8944c97149,train
220,TOX6266,O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO,0.0,valid,O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO,O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO,O=c1[nH]c(=O)[nH]c(=O)[nH]1,0,,included_representative,M_ac9c7652142449dc,test
221,TOX6267,Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1,,valid,Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1,Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,0,,missing_label,,
222,TOX6261,O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,,valid,O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,__ACYCLIC__,0,,missing_label,,
223,TOX6262,O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1,0.0,valid,O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1,O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1,O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1,0,,included_representative,M_cd03188759596b79,calibration
224,TOX6268,Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O,,valid,Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O,Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O,c1ccc2cc(N=Nc3ccc(-c4ccc(N=Nc5ccc6ccccc6c5)cc4)cc3)ccc2c1,0,,missing_label,,
225,TOX5074,O=C(O)c1ccc(O)cc1O,0.0,valid,O=C(O)c1ccc(O)cc1O,O=C(O)c1ccc(O)cc1O,c1ccccc1,0,,included_representative,M_10fa9f467d7eaad8,train
226,TOX5076,O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21,1.0,valid,O=c1ccc(=[N+]([O-])O)c2c(=O)c3c(=[N+]([O-])O)ccc(=O)c3c(=O)c12,O=c1ccc(=[N+]([O-])O)c2c(=O)c3c(=[N+]([O-])O)ccc(=O)c3c(=O)c12,[N+]=c1ccc(=O)c2c(=O)c3c(=O)ccc(=[N+])c3c(=O)c12,0,,included_representative,M_703864ed5a7500bb,calibration
227,TOX5070,CC1=CC(C)(C)Nc2ccccc21,1.0,valid,CC1=CC(C)(C)Nc2ccccc21,CC1=CC(C)(C)Nc2ccccc21,C1=Cc2ccccc2NC1,0,,included_representative,M_cf08e032282ef83b,test
228,TOX5078,Cc1cc(=O)oc2cc(O)cc(O)c12,1.0,valid,Cc1cc(=O)oc2cc(O)cc(O)c12,Cc1cc(=O)oc2cc(O)cc(O)c12,O=c1ccc2ccccc2o1,0,,included_representative,M_9187b3561cd026ae,test
229,TOX5079,CC(C)CNCC(C)C,0.0,valid,CC(C)CNCC(C)C,CC(C)CNCC(C)C,__ACYCLIC__,0,,included_representative,M_d4d91c72de0aa9c0,train
230,TOX3187,CNC1(c2ccccc2Cl)CCCCC1=O,0.0,valid,CNC1(c2ccccc2Cl)CCCCC1=O,CNC1(c2ccccc2Cl)CCCCC1=O,O=C1CCCCC1c1ccccc1,0,,included_representative,M_e00d9f33df0e463e,train
231,TOX26230,Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1,0.0,valid,Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1,Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1,c1ccc(OCCCNCCOc2ccccc2)cc1,0,,included_representative,M_c0fbd0b5fcf30c1a,test
232,TOX2399,O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12,1.0,valid,O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12,O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12,O=c1oc2ccccc2c2oc3ccccc3c12,0,,included_representative,M_03c22ddfbd09877f,train
233,TOX2394,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1,,valid,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1,O=c1c(-c2ccccc2)coc2ccccc12,0,,missing_label,,
234,TOX2396,O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,1.0,valid,O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,O=c1cc(-c2ccccc2)oc2ccccc12,0,,included_representative,M_0966702016c5bc7f,train
235,TOX2391,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,1.0,valid,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,O=c1cc(-c2ccccc2)oc2ccccc12,0,,included_representative,M_0dd55e4f408730d4,train
236,TOX2393,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O,1.0,valid,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O,O=C(CCc1ccccc1)c1ccccc1,0,,included_representative,M_4b3b7293be6611de,train
237,TOX3049,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,0.0,valid,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1,0,,included_representative,M_100b848b82ac183c,train
238,TOX3043,O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,,valid,O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,c1ccc(-c2ccccc2)cc1,0,,missing_label,,
239,TOX3042,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,,valid,CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl,CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl,C1=CC(c2ccccc2)CC=N1,0,,missing_label,,
240,TOX3041,NC(=O)OCC(COC(N)=O)c1ccccc1,0.0,valid,NC(=O)OCC(COC(N)=O)c1ccccc1,NC(=O)OCC(COC(N)=O)c1ccccc1,c1ccccc1,0,,included_representative,M_45942dc02313c903,train
241,TOX3044,CCNC(C)Cc1cccc(C(F)(F)F)c1,,valid,CCNC(C)Cc1cccc(C(F)(F)F)c1,CCNC(C)Cc1cccc(C(F)(F)F)c1,c1ccccc1,0,,missing_label,M_d290530043b6f115,train
242,TOX12412,COC(=O)c1ccc(C)cc1C1=NC(=O)C(C)(C(C)C)N1,0.0,valid,COC(=O)c1ccc(C)cc1C1=NC(=O)C(C)(C(C)C)N1,COC(=O)c1ccc(C)cc1C1=NC(=O)C(C)(C(C)C)N1,O=C1CNC(c2ccccc2)=N1,0,,included_representative,M_bedb0e144fed8a8c,calibration
243,TOX12417,CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,,valid,CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,c1ccccc1,0,,missing_label,,
244,TOX12416,CSc1nc(NC2CC2)nc(NC(C)(C)C)n1,1.0,valid,CSc1nc(NC2CC2)nc(NC(C)(C)C)n1,CSc1nc(NC2CC2)nc(NC(C)(C)C)n1,c1ncnc(NC2CC2)n1,0,,included_representative,M_b31c431c3d8a94b7,calibration
245,TOX25254,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO,0.0,valid,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)CO)CC[C@@H]12,CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)CO)CCC12,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,0,,included_representative,M_3a00b8613b55b22b,test
246,TOX25252,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,,valid,CN(C)C1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)ccc(Cl)c4C(O)C3CC12,O=C1CC(=O)C2C(=O)C3C(=O)c4ccccc4CC3CC2C1,0,,missing_label,,
247,TOX25250,CCC1(C)CC(=O)NC(=O)C1,0.0,valid,CCC1(C)CC(=O)NC(=O)C1,CCC1(C)CC(=O)NC(=O)C1,O=C1CCCC(=O)N1,0,,included_representative,M_e008fd7a03ff240f,train
248,TOX22579,O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2,1.0,valid,O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2,O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2,O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccccc1)CC2,0,,included_representative,M_784b9e303f61f4be,test
249,TOX545,NC(=S)NNC(N)=S,0.0,valid,NC(=S)NNC(N)=S,NC(=S)NNC(N)=S,__ACYCLIC__,0,,included_representative,M_9c3a67922b68869e,train
250,TOX546,NC(=S)C(N)=S,0.0,valid,NC(=S)C(N)=S,NC(=S)C(N)=S,__ACYCLIC__,0,,included_representative,M_61a08a9cc2df0bd2,train
251,TOX815,CC1CN1P(=O)(N1CC1C)N1CC1C,0.0,valid,CC1CN1P(=O)(N1CC1C)N1CC1C,CC1CN1P(=O)(N1CC1C)N1CC1C,O=P(N1CC1)(N1CC1)N1CC1,0,,included_representative,M_24cd4af1b868ed71,test
252,TOX540,O=C(Oc1ccccc1)Oc1ccccc1,0.0,valid,O=C(Oc1ccccc1)Oc1ccccc1,O=C(Oc1ccccc1)Oc1ccccc1,O=C(Oc1ccccc1)Oc1ccccc1,0,,included_representative,M_a8d1f3da14ad6005,test
253,TOX813,C[Hg]Cl,,unsupported_parent_element,,,,0,,missing_label,,
254,TOX810,S=c1[nH]cnc2[nH]cnc12,0.0,valid,S=c1[nH]cnc2[nH]cnc12,S=c1[nH]cnc2[nH]cnc12,S=c1[nH]cnc2[nH]cnc12,0,,included_representative,M_8e8ec6a247a18131,test
255,TOX811,[Hg+2],,no_carbon_parent,,,,0,,missing_label,,
256,TOX548,CCCCCCCCCCCCNC(=N)N,,valid,CCCCCCCCCCCCN=C(N)N,CCCCCCCCCCCCN=C(N)N,__ACYCLIC__,0,,missing_label,,
257,TOX818,CN(C)CCN(Cc1cccs1)c1ccccn1,0.0,valid,CN(C)CCN(Cc1cccs1)c1ccccn1,CN(C)CCN(Cc1cccs1)c1ccccn1,c1ccc(NCc2cccs2)nc1,0,,included_representative,M_fedafadede303ee5,train
258,TOX819,COc1nn(CSP(=S)(OC)OC)c(=O)s1,0.0,valid,COc1nn(CSP(=S)(OC)OC)c(=O)s1,COc1nn(CSP(=S)(OC)OC)c(=O)s1,O=c1[nH]ncs1,0,,included_representative,M_9e66153791dc88b5,calibration
259,TOX26502,NC1=NCC2c3ccccc3Cc3ccccc3N12,0.0,valid,NC1=NCC2c3ccccc3Cc3ccccc3N12,NC1=NCC2c3ccccc3Cc3ccccc3N12,C1=NCC2c3ccccc3Cc3ccccc3N12,0,,included_representative,M_1b22bb96f0cebe2d,calibration
260,TOX26503,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0,valid,CC(=O)C1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C,CC(=O)C1CCC2C3CCC4CC(C)(O)CCC4(C)C3CCC12C,C1CCC2C(C1)CCC1C3CCCC3CCC21,0,,included_representative,M_423f74f1f730e9fa,train
261,TOX26500,O=C([O-])CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1,,valid,O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O,O=C(O)CCCC=CCC1C(O)CC(O)C1C=CC(O)COc1cccc(Cl)c1,C(=CC1CCCC1)CCOc1ccccc1,0,,missing_label,,
262,TOX26501,O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1,0.0,valid,O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1,O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1,O=S(=O)(NCCc1ccccc1)c1ccccc1,0,,included_representative,M_0d89d94532ad49fc,test
263,TOX26506,NC(=O)c1cn(Cc2c(F)cccc2F)nn1,0.0,valid,NC(=O)c1cn(Cc2c(F)cccc2F)nn1,NC(=O)c1cn(Cc2c(F)cccc2F)nn1,c1ccc(Cn2ccnn2)cc1,0,,included_representative,M_d107362c2f05cc05,train
264,TOX26055,COc1ccc(C=CC(=O)OCCC(C)C)cc1,0.0,valid,COc1ccc(C=CC(=O)OCCC(C)C)cc1,COc1ccc(C=CC(=O)OCCC(C)C)cc1,c1ccccc1,0,,included_representative,M_cce6c97621b98bd0,train
265,TOX26504,O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1,0.0,valid,O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1,O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1,O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1,0,,included_representative,M_8f8c96c2ff82d420,test
266,TOX29089,CCn1cc[n+](C)c1C.O=S(=O)([O-])C(F)(F)F,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
267,TOX29086,Clc1ccc2cc3ccccc3cc2c1,,valid,Clc1ccc2cc3ccccc3cc2c1,Clc1ccc2cc3ccccc3cc2c1,c1ccc2cc3ccccc3cc2c1,0,,missing_label,,
268,TOX29087,CCCCn1cc[n+](C)c1.F[B-](F)(F)F,0.0,valid,CCCCn1cc[n+](C)c1,CCCCn1cc[n+](C)c1,c1c[nH+]c[nH]1,1,,included_representative,M_895382b9647f1825,test
269,TOX26508,F/C(COc1ccc2c(c1)[nH]c1ccccc12)=C1/CN2CCC1CC2,,valid,F/C(COc1ccc2c(c1)[nH]c1ccccc12)=C1/CN2CCC1CC2,FC(COc1ccc2c(c1)[nH]c1ccccc12)=C1CN2CCC1CC2,C(COc1ccc2c(c1)[nH]c1ccccc12)=C1CN2CCC1CC2,0,,missing_label,,
270,TOX26509,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1,0.0,valid,CC(C)Cc1ccc(C(C)C(=O)NS(C)(=O)=O)cc1,CC(C)Cc1ccc(C(C)C(=O)NS(C)(=O)=O)cc1,c1ccccc1,0,,included_representative,M_a93c4d01bfd02f6a,train
271,TOX29082,CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC,,valid,CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC,CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC,__ACYCLIC__,0,,missing_label,,
272,TOX29083,CCC[n+]1ccn(C)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,,multiple_carbon_fragments,,,,0,,missing_label,,
273,TOX29080,Brc1c2ccccc2cc2ccccc12,,valid,Brc1c2ccccc2cc2ccccc12,Brc1c2ccccc2cc2ccccc12,c1ccc2cc3ccccc3cc2c1,0,,missing_label,,
274,TOX29081,CCO/C=C1\N=C(c2ccccc2)OC1=O,0.0,valid,CCO/C=C1\N=C(c2ccccc2)OC1=O,CCOC=C1N=C(c2ccccc2)OC1=O,C=C1N=C(c2ccccc2)OC1=O,0,,included_representative,M_5739f61cc7d468e7,train
275,TOX22612,CNc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)[C@H]2C)cc1Cl,0.0,valid,CNc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)[C@H]2C)cc1Cl,CNc1cc(OC)c(C(=O)NC2CCN(Cc3ccccc3)C2C)cc1Cl,O=C(NC1CCN(Cc2ccccc2)C1)c1ccccc1,0,,included_representative,M_7eb81cb695de7782,calibration
276,TOX22613,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,0.0,valid,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,O=C(NCC1CCCN1)c1ccccc1,0,,included_representative,M_08d922d318677af8,train
277,TOX22614,COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2,,valid,COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2,COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2,O=C1CCN2CCc3ccccc3C2C1,0,,missing_label,,
278,TOX22618,Cc1cc(C)cc(C(=O)OC2C[C@@H]3CC[C@H](C2)N3C)c1,0.0,valid,Cc1cc(C)cc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)c1,Cc1cc(C)cc(C(=O)OC2CC3CCC(C2)N3C)c1,O=C(OC1CC2CCC(C1)N2)c1ccccc1,0,,included_representative,M_e988bbd41f52bfc8,train
279,TOX29331,CC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
280,TOX14818,COP(=O)(OC)SCn1c(=O)oc2cc(Cl)cnc21,,valid,COP(=O)(OC)SCn1c(=O)oc2cc(Cl)cnc21,COP(=O)(OC)SCn1c(=O)oc2cc(Cl)cnc21,O=c1[nH]c2ncccc2o1,0,,missing_label,,
281,TOX14816,CNC(=O)/C=C(\C)OP(=O)(OC)OC,0.0,valid,CNC(=O)/C=C(\C)OP(=O)(OC)OC,CNC(=O)C=C(C)OP(=O)(OC)OC,__ACYCLIC__,0,,included_representative,M_7b03a0e1c37a50b7,train
282,TOX27673,Cc1occc1SSc1ccoc1C,0.0,valid,Cc1occc1SSc1ccoc1C,Cc1occc1SSc1ccoc1C,c1cc(SSc2ccoc2)co1,0,,included_representative,M_00ed3a979111b18d,calibration
283,TOX27672,Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O,1.0,valid,Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O,Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O,O=C(Nc1ccccc1)c1ccccc1,0,,included_representative,M_39abbb486ceabce6,test
284,TOX27670,CC=CC(=O)CC,0.0,valid,CC=CC(=O)CC,CC=CC(=O)CC,__ACYCLIC__,0,,included_representative,M_4364ec585e7a5174,train
285,TOX27677,CC1OCCC1=O,0.0,valid,CC1OCCC1=O,CC1OCCC1=O,O=C1CCOC1,0,,included_representative,M_7a60201c12a9f84e,train
286,TOX27675,CC1CCCC(=O)C1=O,0.0,valid,CC1CCCC(=O)C1=O,CC1CCCC(=O)C1=O,O=C1CCCCC1=O,0,,included_representative,M_fd720ae35583a532,test
287,TOX27674,CC1=C(O)C(=O)OC1C,0.0,valid,CC1OC(=O)C(=O)C1C,CC1OC(=O)C(=O)C1C,O=C1CCOC1=O,0,,included_representative,M_3b237019c51ae4ac,train
288,TOX27679,CCCCCc1ccco1,1.0,valid,CCCCCc1ccco1,CCCCCc1ccco1,c1ccoc1,0,,included_representative,M_b2da3b8f0c8598f0,calibration
289,TOX27678,c1cnc2c(n1)CCCC2,0.0,valid,c1cnc2c(n1)CCCC2,c1cnc2c(n1)CCCC2,c1cnc2c(n1)CCCC2,0,,included_representative,M_66c90c2d6526db4a,test
290,TOX21703,CCCCc1ccc2cccc(S(=O)(=O)[O-])c2c1,0.0,valid,CCCCc1ccc2cccc(S(=O)(=O)O)c2c1,CCCCc1ccc2cccc(S(=O)(=O)O)c2c1,c1ccc2ccccc2c1,0,,included_representative,M_a82ab7e906b02e6c,test
291,TOX21709,Cc1cc(S(=O)(=O)[O-])ccc1/N=N/c1c(O)ccc2ccccc12,,valid,Cc1cc(S(=O)(=O)O)ccc1N=Nc1c(O)ccc2ccccc12,Cc1cc(S(=O)(=O)O)ccc1N=Nc1c(O)ccc2ccccc12,c1ccc(N=Nc2cccc3ccccc23)cc1,0,,missing_label,,
292,TOX21708,Cc1ccc(N=Nc2c(O)ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)c2O)c(C)c1,,valid,Cc1ccc(NN=c2c(=O)ccc(=NNc3ccc(S(=O)(=O)O)cc3)c2=O)c(C)c1,Cc1ccc(NN=c2c(=O)ccc(=NNc3ccc(S(=O)(=O)O)cc3)c2=O)c(C)c1,O=c1ccc(=NNc2ccccc2)c(=O)c1=NNc1ccccc1,0,,missing_label,,
293,TOX117,Nc1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,,valid,Nc1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,Nc1cnn(C2OC(CO)C(O)C2O)c(=O)n1,O=c1nccnn1C1CCCO1,0,,missing_label,,
294,TOX7608,CCNc1nc(Cl)nc(NC(C)(C)C)n1,,valid,CCNc1nc(Cl)nc(NC(C)(C)C)n1,CCNc1nc(Cl)nc(NC(C)(C)C)n1,c1ncncn1,0,,missing_label,,
295,TOX2800,NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,0.0,valid,NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,O=S1(=O)NC=Nc2ccccc21,0,,included_representative,M_e4306a05b1e08d6e,test
296,TOX2801,Oc1c(Cl)cc(Cl)c2cccnc12,1.0,valid,Oc1c(Cl)cc(Cl)c2cccnc12,Oc1c(Cl)cc(Cl)c2cccnc12,c1ccc2ncccc2c1,0,,included_representative,M_405fba9a7fc6ba05,train
297,TOX2803,NC(=O)OCC(O)COc1ccc(Cl)cc1,0.0,valid,NC(=O)OCC(O)COc1ccc(Cl)cc1,NC(=O)OCC(O)COc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_d77cf3f7fb6a5c92,train
298,TOX2808,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,,valid,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,c1ccc2c(c1)Nc1ccccc1S2,0,,missing_label,,
299,TOX29085,CCCCCCCCCCCCCCn1cc[n+](C)c1,1.0,valid,CCCCCCCCCCCCCCn1cc[n+](C)c1,CCCCCCCCCCCCCCn1cc[n+](C)c1,c1c[nH+]c[nH]1,0,,included_representative,M_57a4b2b2c34e85e4,test
300,TOX5948,O=[Cr](=O)([O-])O[Cr](=O)(=O)[O-],,no_carbon_parent,,,,0,,missing_label,,
301,TOX9710,O=P(Cl)(Cl)Cl,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
302,TOX671,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1,0.0,valid,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1,C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1,0,,included_representative,M_eea236861ce0a721,calibration
303,TOX6074,CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl,,valid,CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl,CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl,c1ccccc1,0,,missing_label,,
304,TOX6076,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,1.0,valid,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,O=C(OCC1OC(OC(=O)c2cccc(OC(=O)c3ccccc3)c2)C(OC(=O)c2cccc(OC(=O)c3ccccc3)c2)C(OC(=O)c2cccc(OC(=O)c3ccccc3)c2)C1OC(=O)c1cccc(OC(=O)c2ccccc2)c1)c1cccc(OC(=O)c2ccccc2)c1,0,,included_representative,M_0b662fd81a187bd9,test
305,TOX537,CN(C)CCOC(c1ccccc1)c1ccccc1,0.0,valid,CN(C)CCOC(c1ccccc1)c1ccccc1,CN(C)CCOC(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_477295b5e8203a3b,calibration
306,TOX5668,COC(=O)c1ccc(C)cc1,0.0,valid,COC(=O)c1ccc(C)cc1,COC(=O)c1ccc(C)cc1,c1ccccc1,0,,included_representative,M_10889c001808f998,train
307,TOX2941,CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc21,,valid,CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc21,CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc21,c1ccc2c(c1)Cc1ccccc1N2,0,,missing_label,,
308,TOX2940,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,0.0,valid,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1,COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1,O=C1CC(c2ccccc2)Sc2ccccc2N1,0,,included_representative,M_b28b1c7406d2de12,test
309,TOX5662,CC(=O)C=Cc1ccccc1,0.0,valid,CC(=O)C=Cc1ccccc1,CC(=O)C=Cc1ccccc1,c1ccccc1,0,,included_representative,M_641f567b19ba2b21,train
310,TOX5665,Cc1c[nH]c(=S)[nH]c1=O,0.0,valid,Cc1c[nH]c(=S)[nH]c1=O,Cc1c[nH]c(=S)[nH]c1=O,O=c1cc[nH]c(=S)[nH]1,0,,included_representative,M_741c46cec57a6d01,test
311,TOX2944,COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3,0.0,valid,COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3,COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)C3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1C(C2)[N+](C)(C)CC3,c1cc2cc(c1)Oc1ccc3c(c1)C(Cc1ccc(cc1)Oc1cccc4c1C(C2)[NH2+]CC4)[NH2+]CC3,0,,included_representative,M_4327769254185e74,train
312,TOX2947,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,0.0,valid,CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)O)C(=O)C[C@H]1O,CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O,O=C1CCCC1,0,,included_representative,M_6f6c8c1c4158112c,test
313,TOX2946,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O,0.0,valid,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O,C1CCCC1,0,,included_representative,M_fd3234e6f7250cb5,test
314,TOX616,CC12CCC(CC1)C(C)(C)O2,0.0,valid,CC12CCC(CC1)C(C)(C)O2,CC12CCC(CC1)C(C)(C)O2,C1CC2CCC1CO2,0,,included_representative,M_110f15223a8bcde3,calibration
315,TOX9575,C=COCC1CCC(CO)CC1,0.0,valid,C=COCC1CCC(CO)CC1,C=COCC1CCC(CO)CC1,C1CCCCC1,0,,included_representative,M_6827e655616e3e70,calibration
316,TOX1769,CC(=O)/C=C/C1=C(C)CCCC1(C)C,0.0,valid,CC(=O)C=CC1=C(C)CCCC1(C)C,CC(=O)C=CC1=C(C)CCCC1(C)C,C1=CCCCC1,0,,included_representative,M_27ed8e9fd9dac4ce,calibration
317,TOX25888,CC(=O)NC1CCSC1=O,0.0,valid,CC(=O)NC1CCSC1=O,CC(=O)NC1CCSC1=O,O=C1CCCS1,0,,included_representative,M_c2e3f498c009ea56,test
318,TOX25889,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,1.0,valid,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_82801ab33418a16a,calibration
319,TOX9572,CC1COc2ccccc2N1C(=O)C(Cl)Cl,0.0,valid,CC1COc2ccccc2N1C(=O)C(Cl)Cl,CC1COc2ccccc2N1C(=O)C(Cl)Cl,c1ccc2c(c1)NCCO2,0,,included_representative,M_1bf4a7808a9d5fb3,train
320,TOX1761,CC(N)CN,0.0,valid,CC(N)CN,CC(N)CN,__ACYCLIC__,0,,included_representative,M_cca82c1e8f43f7ed,train
321,TOX1762,CCC(C)O,0.0,valid,CCC(C)O,CCC(C)O,__ACYCLIC__,0,,included_representative,M_6c20e777b174e2ea,train
322,TOX25881,CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC,,valid,CCCCC(CC)CN=C(N)N=C(N)NCCCCCCN=C(N)N=C(N)NCC(CC)CCCC,CCCCC(CC)CN=C(N)N=C(N)NCCCCCCN=C(N)N=C(N)NCC(CC)CCCC,__ACYCLIC__,0,,missing_label,,
323,TOX1764,CC(O)CN,0.0,valid,CC(O)CN,CC(O)CN,__ACYCLIC__,0,,included_representative,M_428b5983d0f6750d,train
324,TOX25887,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1,0.0,valid,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(N)n1,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CSC12)c1csc(N)n1,N=C(C(=O)NC1C(=O)N2C=C(CSc3nc(=O)c(=O)[nH][nH]3)CSC12)c1cscn1,0,,included_representative,M_bdcc82727c8fb2d1,train
325,TOX25885,O=c1oc2cc(O)ccc2s1,0.0,valid,O=c1oc2cc(O)ccc2s1,O=c1oc2cc(O)ccc2s1,O=c1oc2ccccc2s1,0,,included_representative,M_6d273dae49983c3f,test
326,TOX617,C=CCc1ccc(O)c(OC)c1,0.0,valid,C=CCc1ccc(O)c(OC)c1,C=CCc1ccc(O)c(OC)c1,c1ccccc1,0,,included_representative,M_a6cae4d7379e7c24,train
327,TOX20540,COC(=O)[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-],0.0,valid,COC(=O)C(N)CCCN=C(N)N[N+](=O)[O-],COC(=O)C(N)CCCN=C(N)N[N+](=O)[O-],__ACYCLIC__,0,,included_representative,M_bf6d302dbe80828a,train
328,TOX20547,CC1(S(=O)(=O)[O-])CC(=O)c2ccccc2C1=O,,valid,CC1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O,CC1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O,O=C1CCC(=O)c2ccccc21,0,,missing_label,,
329,TOX28900,Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2,,valid,Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2,Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2,O=C(CCc1cc2c(s1)-n1cnnc1CN=C2c1ccccc1)N1CCOCC1,0,,missing_label,,
330,TOX28901,C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,0.0,valid,CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O,CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O,O=C(CNCCCc1ccccc1)N1CCCC1,0,,included_representative,M_e1257663397f4099,calibration
331,TOX28903,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,1.0,valid,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=CC(C(=O)O1)[C@]34O)O2,CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(NC(C)=O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2,O=C1OC2CC(CC=CC(OC3CCC(OC4CCCCO4)CO3)CC=CC=C3COC4CC=CC1C34)OC1(C=CCCO1)C2,0,,included_representative,M_f3a305594c6489f1,train
332,TOX24939,COc1c(Br)cc(Br)c(C)c1Br,,valid,COc1c(Br)cc(Br)c(C)c1Br,COc1c(Br)cc(Br)c(C)c1Br,c1ccccc1,0,,missing_label,,
333,TOX28905,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
334,TOX24289,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12,0.0,valid,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12,O=S(=O)(Cc1ccc2[nH]ccc2c1)N1CCCC1,0,,included_representative,M_ae5f0b7df441d6a4,test
335,TOX24288,O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21,0.0,valid,O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21,O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21,O=C1C(c2cc3ccccc3[nH]2)=Nc2ccccc21,0,,included_representative,M_db4560344000ec20,calibration
336,TOX24935,CC(=O)O[Cr](O)OC(C)=O.CC(=O)O[Cr](O)OC(C)=O.CC(=O)O[Cr](OC(C)=O)OC(C)=O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
337,TOX28909,CO[C@H]1CC(O[C@H]2C[C@H]([C@H]3O[C@](C)(O)[C@H](C)C[C@@H]3C)O[C@H]2[C@]2(C)CC[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H]5O[C@](O)(CC(=O)[O-])[C@@H](C)[C@H](OC)[C@H]5OC)O4)O3)O2)O[C@@H](C)[C@@H]1OC,,valid,CO[C@@H]1[C@@H](OC)[C@H](C)[C@@](O)(CC(=O)O)O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4OC4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C,COC1CC(OC2CC(C3OC(C)(O)C(C)CC3C)OC2C2(C)CCC(C3(C)CCC4(CC(O)C(C)C(C(C)C5OC(O)(CC(=O)O)C(C)C(OC)C5OC)O4)O3)O2)OC(C)C1OC,C1CCC(CC2CCCC3(CCC(C4CCC(C5OC(C6CCCCO6)CC5OC5CCCCO5)O4)O3)O2)OC1,0,,missing_label,,
338,TOX24936,C=CC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCOC(=O)C=C)c1=O,0.0,valid,C=CC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCOC(=O)C=C)c1=O,C=CC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCOC(=O)C=C)c1=O,O=c1[nH]c(=O)[nH]c(=O)[nH]1,0,,included_representative,M_71207c4dbc9a424e,test
339,TOX24931,C=C(C)C(=O)OCCNC(C)(C)C,0.0,valid,C=C(C)C(=O)OCCNC(C)(C)C,C=C(C)C(=O)OCCNC(C)(C)C,__ACYCLIC__,0,,included_representative,M_6a67490953fb0e73,train
340,TOX24930,NS(=O)(=O)c1ccccc1OC(F)(F)F,0.0,valid,NS(=O)(=O)c1ccccc1OC(F)(F)F,NS(=O)(=O)c1ccccc1OC(F)(F)F,c1ccccc1,0,,included_representative,M_2fa14bece1fb81a6,train
341,TOX24933,O=C=NCC1CCCC(CN=C=O)C1,0.0,valid,O=C=NCC1CCCC(CN=C=O)C1,O=C=NCC1CCCC(CN=C=O)C1,C1CCCCC1,0,,included_representative,M_2152c92617d8fc85,calibration
342,TOX25082,C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,,valid,C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12,c1ccc2c(CC3CC4CCN3CC4)ccnc2c1,0,,missing_label,,
343,TOX25083,Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1,,valid,Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1,Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1,O=C(Nc1ccc2ncccc2c1)Nc1ccc2ncccc2c1,0,,missing_label,,
344,TOX25081,O=C(O)c1ccccc1O.Oc1cccc2cccnc12,,multiple_carbon_fragments,,,,0,,missing_label,,
345,TOX25086,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O,0.0,valid,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O,CC12CCC3c4ccc(O)cc4CCC3C1CCC2OP(=O)(O)O,c1ccc2c(c1)CCC1C2CCC2CCCC21,0,,included_representative,M_635951ad76e1d186,calibration
346,TOX25084,O=C(O)[C@@H](S)[C@H](S)C(=O)O,0.0,valid,O=C(O)C(S)C(S)C(=O)O,O=C(O)C(S)C(S)C(=O)O,__ACYCLIC__,0,,included_representative,M_447fdbc314fc08ff,train
347,TOX25085,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,,valid,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1,0,,missing_label,,
348,TOX25088,Cc1ncc(CO)c(CN)c1O,,valid,Cc1ncc(CO)c(CN)c1O,Cc1ncc(CO)c(CN)c1O,c1ccncc1,0,,missing_label,,
349,TOX25089,NS(=O)(=O)c1ccc(C(=O)O)cc1,0.0,valid,NS(=O)(=O)c1ccc(C(=O)O)cc1,NS(=O)(=O)c1ccc(C(=O)O)cc1,c1ccccc1,0,,included_representative,M_c83047efa13f9cbb,train
350,TOX24728,O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS,,valid,O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS,O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS,__ACYCLIC__,0,,missing_label,,
351,TOX26652,C[C@@H]1NC(=O)[C@@H](N)CNC(=O)[C@H]([C@@H]2CCNC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC1=O,,valid,CC1NC(=O)C(N)CNC(=O)C([C@@H]2CCNC(N)=N2)NC(=O)C(C=NC(N)=O)NC(=O)C(CNC(=O)C[C@@H](N)CCCN)NC1=O,CC1NC(=O)C(N)CNC(=O)C(C2CCNC(N)=N2)NC(=O)C(C=NC(N)=O)NC(=O)C(CNC(=O)CC(N)CCCN)NC1=O,O=C1CCNC(=O)C(C2CCNC=N2)NC(=O)CNC(=O)CNC(=O)CN1,0,,missing_label,,
352,TOX3546,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,,valid,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1S2,0,,missing_label,,
353,TOX3545,Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)[O-])cc3ccccc23)c1O,1.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
354,TOX3542,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,1.0,valid,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,c1ccc(CNc2ccccn2)cc1,0,,included_representative,M_b349a4b5ab354ac8,train
355,TOX3540,CN(C)C(=O)Oc1ccc[n+](C)c1,0.0,valid,CN(C)C(=O)Oc1ccc[n+](C)c1,CN(C)C(=O)Oc1ccc[n+](C)c1,c1cc[nH+]cc1,0,,included_representative,M_bce5f4a412d352bd,train
356,TOX10780,Cc1ncc(CO)c(CO)c1O,0.0,valid,Cc1ncc(CO)c(CO)c1O,Cc1ncc(CO)c(CO)c1O,c1ccncc1,0,,included_representative,M_62a0865f4969b8b1,train
357,TOX3548,CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,,valid,CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,O=C1NCNc2ccccc21,0,,missing_label,,
358,TOX3549,C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,,valid,C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,c1ccc2c(CC3CC4CCN3CC4)ccnc2c1,0,,missing_label,M_aa531ec704ef17b4,test
359,TOX29277,Brc1cc2ccccc2c2ccccc12,,valid,Brc1cc2ccccc2c2ccccc12,Brc1cc2ccccc2c2ccccc12,c1ccc2c(c1)ccc1ccccc12,0,,missing_label,,
360,TOX7032,CC(C)(N)CO,0.0,valid,CC(C)(N)CO,CC(C)(N)CO,__ACYCLIC__,0,,included_representative,M_2eec3ab47c7ff5f2,train
361,TOX7036,CC(C)(CO)CO,0.0,valid,CC(C)(CO)CO,CC(C)(CO)CO,__ACYCLIC__,0,,included_representative,M_38a3bef446e9488e,train
362,TOX7037,O=S1(=O)CCCC1,0.0,valid,O=S1(=O)CCCC1,O=S1(=O)CCCC1,O=S1(=O)CCCC1,0,,included_representative,M_7cc6ecfc4117e273,test
363,TOX7034,O=[N+]([O-])C(CO)(CO)CO,0.0,valid,O=[N+]([O-])C(CO)(CO)CO,O=[N+]([O-])C(CO)(CO)CO,__ACYCLIC__,0,,included_representative,M_4866f47fe52defd4,train
364,TOX7039,OCC(CO)(CO)COCC(CO)(CO)CO,,valid,OCC(CO)(CO)COCC(CO)(CO)CO,OCC(CO)(CO)COCC(CO)(CO)CO,__ACYCLIC__,0,,missing_label,,
365,TOX3722,O=[N+]([O-])OCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-],0.0,valid,O=[N+]([O-])OCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-],O=[N+]([O-])OCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-],__ACYCLIC__,0,,included_representative,M_1f4d0c841fbc8488,train
366,TOX3723,NC(CO)(CO)CO,0.0,valid,NC(CO)(CO)CO,NC(CO)(CO)CO,__ACYCLIC__,0,,included_representative,M_0f7224070dd66649,train
367,TOX24429,O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1,0.0,valid,O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1,O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1,c1ccccc1,0,,included_representative,M_6eeb46736cecae02,train
368,TOX24428,CO[Si](CCCS)(OC)OC,0.0,valid,CO[Si](CCCS)(OC)OC,CO[Si](CCCS)(OC)OC,__ACYCLIC__,0,,included_representative,M_f431acfc0a2d0c7f,train
369,TOX3727,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C,0.0,valid,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C,COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C,c1cc2cc(c1)Oc1ccc3c(c1)C(Cc1ccc(cc1)Oc1cccc4c1C(C2)[NH2+]CC4)NCC3,0,,included_representative,M_1b7223c084cb85dd,test
370,TOX3724,O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1,0.0,valid,O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1,O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1,O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(c1ccccc1)c1ccccc1,0,,included_representative,M_2205e0a6fce2c064,calibration
371,TOX3725,COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC,0.0,valid,COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC,COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC,O=C(NC1CCCNC1)c1ccccc1,0,,included_representative,M_2cc0fbc708716e5a,calibration
372,TOX24423,C[N+](C)=CCl,0.0,valid,C[N+](C)=CCl,C[N+](C)=CCl,__ACYCLIC__,0,,included_representative,M_b630d5529918bed4,train
373,TOX24421,CC(=O)c1cccnc1,0.0,valid,CC(=O)c1cccnc1,CC(=O)c1cccnc1,c1ccncc1,0,,included_representative,M_74968503caaffa25,train
374,TOX24420,O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21,,valid,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,O=S1(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc21,0,,missing_label,M_90f380b99d5d4419,train
375,TOX24427,O=CN1CCOCC1,0.0,valid,O=CN1CCOCC1,O=CN1CCOCC1,C1COCCN1,0,,included_representative,M_4df6d51c6e2e9507,train
376,TOX24425,COC(=O)CCC(=O)O,0.0,valid,COC(=O)CCC(=O)O,COC(=O)CCC(=O)O,__ACYCLIC__,0,,included_representative,M_d6f213baa94a981e,train
377,TOX24424,NCc1cccnc1,0.0,valid,NCc1cccnc1,NCc1cccnc1,c1ccncc1,0,,included_representative,M_b9de2ce737a7907d,train
378,TOX12315,CCCCCCCCn1sc(Cl)c(Cl)c1=O,,valid,CCCCCCCCn1sc(Cl)c(Cl)c1=O,CCCCCCCCn1sc(Cl)c(Cl)c1=O,O=c1ccs[nH]1,0,,missing_label,,
379,TOX12316,Cc1cc(O)cc(C)c1Cl,1.0,valid,Cc1cc(O)cc(C)c1Cl,Cc1cc(O)cc(C)c1Cl,c1ccccc1,0,,included_representative,M_c0de9eba324133c6,train
380,TOX29361,O=[Zr](Cl)Cl,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
381,TOX3656,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,,valid,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,c1ccc2c(c1)Sc1ccccc1N2CCC1CCCCN1,0,,missing_label,,
382,TOX29367,c1ccc2cnncc2c1,0.0,valid,c1ccc2cnncc2c1,c1ccc2cnncc2c1,c1ccc2cnncc2c1,0,,included_representative,M_8eb276ceb9ae3906,train
383,TOX29366,COC(=O)c1ccc(CBr)cc1,0.0,valid,COC(=O)c1ccc(CBr)cc1,COC(=O)c1ccc(CBr)cc1,c1ccccc1,0,,included_representative,M_a7e2c1f058336a4c,train
384,TOX23814,CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21,,valid,CN1CCc2cc(Cl)c(O)cc2C2c3ccccc3CC[C@@H]21,CN1CCc2cc(Cl)c(O)cc2C2c3ccccc3CCC21,c1ccc2c(c1)CCNC1CCc3ccccc3C21,0,,missing_label,,
385,TOX13402,O=P(O)(OCc1ccccc1)OCc1ccccc1,0.0,valid,O=P(O)(OCc1ccccc1)OCc1ccccc1,O=P(O)(OCc1ccccc1)OCc1ccccc1,O=[PH](OCc1ccccc1)OCc1ccccc1,0,,included_representative,M_ce88fec6f579e2a6,calibration
386,TOX155,S=C=NCc1ccccc1,1.0,valid,S=C=NCc1ccccc1,S=C=NCc1ccccc1,c1ccccc1,0,,included_representative,M_5c79ee66f568e97a,train
387,TOX154,Oc1ccc(Cl)cc1Cc1ccccc1,1.0,valid,Oc1ccc(Cl)cc1Cc1ccccc1,Oc1ccc(Cl)cc1Cc1ccccc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_d93198a79519c710,calibration
388,TOX153,ClCc1ccccc1,0.0,valid,ClCc1ccccc1,ClCc1ccccc1,c1ccccc1,0,,included_representative,M_188a599d74416a70,train
389,TOX152,OCc1ccccc1,0.0,valid,OCc1ccccc1,OCc1ccccc1,c1ccccc1,0,,included_representative,M_3f5d5a797945beb3,train
390,TOX151,CC(=O)OCc1ccccc1,0.0,valid,CC(=O)OCc1ccccc1,CC(=O)OCc1ccccc1,c1ccccc1,0,,included_representative,M_10ce1c6816c15bb8,train
391,TOX17248,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
392,TOX3270,CN(C)C(=N)NC(=N)N,0.0,valid,CN(C)C(N)=NC(=N)N,CN(C)C(N)=NC(=N)N,__ACYCLIC__,0,,included_representative,M_ccb76213a3c63fd1,train
393,TOX419,CCCC[Sn](CCCC)(OC(C)=O)OC(C)=O,1.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
394,TOX5866,C[NH+](C)CCC(c1ccccc1)c1cccc[nH+]1,0.0,valid,CN(C)CCC(c1ccccc1)c1ccccn1,CN(C)CCC(c1ccccc1)c1ccccn1,c1ccc(Cc2ccccn2)cc1,0,,included_representative,M_7b7fdfd556c73451,calibration
395,TOX5864,CCOc1ccc(N)cc1,0.0,valid,CCOc1ccc(N)cc1,CCOc1ccc(N)cc1,c1ccccc1,0,,included_representative,M_8f2e183d6fbd70f0,train
396,TOX21550,CC(C)=CCC[C@H](C)CCO,0.0,valid,CC(C)=CCC[C@H](C)CCO,CC(C)=CCCC(C)CCO,__ACYCLIC__,0,,included_representative,M_a1f707f82387b083,train
397,TOX5862,CCOc1cccc(N)c1,0.0,valid,CCOc1cccc(N)c1,CCOc1cccc(N)c1,c1ccccc1,0,,included_representative,M_663b9dcdcd49cdf9,train
398,TOX5861,Nc1ccccc1C(=O)OCCc1ccccc1,,valid,Nc1ccccc1C(=O)OCCc1ccccc1,Nc1ccccc1C(=O)OCCc1ccccc1,O=C(OCCc1ccccc1)c1ccccc1,0,,missing_label,,
399,TOX6802,CC(C)CC(O)CC(C)C,0.0,valid,CC(C)CC(O)CC(C)C,CC(C)CC(O)CC(C)C,__ACYCLIC__,0,,included_representative,M_b2bace2633f5fbf0,train
400,TOX24916,C=C(C)C(=O)OCCOP(=O)(O)OCCOC(=O)C(=C)C,0.0,valid,C=C(C)C(=O)OCCOP(=O)(O)OCCOC(=O)C(=C)C,C=C(C)C(=O)OCCOP(=O)(O)OCCOC(=O)C(=C)C,__ACYCLIC__,0,,included_representative,M_e0e0eb08de7f6d45,train
401,TOX11497,CC(C)OS(C)(=O)=O,,valid,CC(C)OS(C)(=O)=O,CC(C)OS(C)(=O)=O,__ACYCLIC__,0,,missing_label,,
402,TOX26269,c1ccc2c(c1)OCC(CN1CCCCC1)O2,0.0,valid,c1ccc2c(c1)OCC(CN1CCCCC1)O2,c1ccc2c(c1)OCC(CN1CCCCC1)O2,c1ccc2c(c1)OCC(CN1CCCCC1)O2,0,,included_representative,M_137b29f82c79b722,test
403,TOX26268,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC,0.0,valid,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC,O=C(NCC1CCCN1)c1ccccc1,0,,included_representative,M_13d0612a3c55fd00,train
404,TOX11492,C=C(C)OC(C)=O,0.0,valid,C=C(C)OC(C)=O,C=C(C)OC(C)=O,__ACYCLIC__,0,,included_representative,M_c81985d667bb4e97,train
405,TOX26263,Cc1cc(O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2,0.0,valid,Cc1cc(O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2,Cc1cc(O)cc2c1OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2,c1ccc2c(c1)CCCO2,0,,included_representative,M_6af0d04de4c250f2,test
406,TOX26262,Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1,0.0,valid,Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1,Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1,c1ncc(C[n+]2ccsc2)cn1,0,,included_representative,M_7062359cf76f8d1c,test
407,TOX26261,NC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,valid,NC(=O)C1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,NC(=O)C1OC(O)C(O)C(O)C1O,C1CCOCC1,0,,included_representative,M_be64a1d527e0696a,calibration
408,TOX26260,O=C1CC[C@@H](C(=O)O)N1,0.0,valid,O=C1CCC(C(=O)O)N1,O=C1CCC(C(=O)O)N1,O=C1CCCN1,0,,included_representative,M_63d332965c1659ae,test
409,TOX26267,CN1C(=S)CN=C(c2ccccc2)c2cc(Cl)ccc21,,valid,CN1C(=S)CN=C(c2ccccc2)c2cc(Cl)ccc21,CN1C(=S)CN=C(c2ccccc2)c2cc(Cl)ccc21,S=C1CN=C(c2ccccc2)c2ccccc2N1,0,,missing_label,,
410,TOX26266,CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2,0.0,valid,CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2,CC(C)(C)OC(=O)c1ncn2c1C1CCCN1C(=O)c1c(Br)cccc1-2,O=C1c2ccccc2-n2cncc2C2CCCN12,0,,included_representative,M_b9de3e38361200e1,calibration
411,TOX26265,CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)O,,valid,CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)O,CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)O,c1ccccc1,0,,missing_label,,
412,TOX26264,CCOc1cc(NC(C)=O)ccc1C(=O)OC,0.0,valid,CCOc1cc(NC(C)=O)ccc1C(=O)OC,CCOc1cc(NC(C)=O)ccc1C(=O)OC,c1ccccc1,0,,included_representative,M_3f071c205f5b7d73,train
413,TOX24910,CC(O)C#CC(C)O,,valid,CC(O)C#CC(C)O,CC(O)C#CC(C)O,__ACYCLIC__,0,,missing_label,,
414,TOX27242,COc1ccc(N)cc1N,1.0,valid,COc1ccc(N)cc1N,COc1ccc(N)cc1N,c1ccccc1,0,,included_representative,M_c18d019b55b35de4,train
415,TOX27243,CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,0.0,valid,CC1(C)[C@@H](O[C@H]2OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)C3C(=O)C=C4C5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,O=C1C=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C12,0,,included_representative,M_846e0d7519012516,calibration
416,TOX27241,O=C1NC(=O)C(=O)C(=O)N1,0.0,valid,O=C1NC(=O)C(=O)C(=O)N1,O=C1NC(=O)C(=O)C(=O)N1,O=C1NC(=O)C(=O)C(=O)N1,0,,included_representative,M_d81f6a8e21ccab3a,calibration
417,TOX27246,CC(C)(C)c1cc(/C=C2\SC(=N)NC2=O)cc(C(C)(C)C)c1O,1.0,valid,CC(C)(C)c1cc(C=C2SC(=N)NC2=O)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(C=C2SC(=N)NC2=O)cc(C(C)(C)C)c1O,N=C1NC(=O)C(=Cc2ccccc2)S1,0,,included_representative,M_7309bb7495f2d2c3,test
418,TOX27244,OCCCC1CCCCC1,0.0,valid,OCCCC1CCCCC1,OCCCC1CCCCC1,C1CCCCC1,0,,included_representative,M_23872b70091d0d03,calibration
419,TOX27248,Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccncc1)C(=O)N3CC2,0.0,valid,Cc1cc2c3c(c1)C(c1ccccc1)=NC(NC(=O)c1ccncc1)C(=O)N3CC2,Cc1cc2c3c(c1)C(c1ccccc1)=NC(NC(=O)c1ccncc1)C(=O)N3CC2,O=C(NC1N=C(c2ccccc2)c2cccc3c2N(CC3)C1=O)c1ccncc1,0,,included_representative,M_6f41954e67ddbe21,calibration
420,TOX27249,CCc1cc(C2=C(C(=O)[O-])N(c3ccccc3C(F)(F)F)S(=O)(=O)c3ccccc32)cc2c1OCO2,1.0,valid,CCc1cc(C2=C(C(=O)O)N(c3ccccc3C(F)(F)F)S(=O)(=O)c3ccccc32)cc2c1OCO2,CCc1cc(C2=C(C(=O)O)N(c3ccccc3C(F)(F)F)S(=O)(=O)c3ccccc32)cc2c1OCO2,O=S1(=O)c2ccccc2C(c2ccc3c(c2)OCO3)=CN1c1ccccc1,0,,included_representative,M_a6ee443f062e1c8a,train
421,TOX1232,O=S(=O)([O-])c1ccc2c(/N=N\c3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)c(S(=O)(=O)[O-])cc2c1,0.0,valid,O=S(=O)(O)c1ccc2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1ccc2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1,c1ccc2c(N=Nc3cccc4ccccc34)cccc2c1,0,,included_representative,M_90490e490f658b23,train
422,TOX20732,O=C=Nc1ccc(Cl)cc1,1.0,valid,O=C=Nc1ccc(Cl)cc1,O=C=Nc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_32d1123edfc7198a,train
423,TOX20731,CC(C)OC(=O)c1ccccc1C(=O)OC(C)C,0.0,valid,CC(C)OC(=O)c1ccccc1C(=O)OC(C)C,CC(C)OC(=O)c1ccccc1C(=O)OC(C)C,c1ccccc1,0,,included_representative,M_5c53bff0dab03ced,train
424,TOX20736,CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CO2,0.0,valid,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,COC1C(OC(=O)C=CC=CC=CC=CC(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C,C1CCC2(CO2)C(C2CO2)C1,0,,included_representative,M_2fd6580f92c4bd32,test
425,TOX20735,C1CCC2(CCCCO2)OC1,0.0,valid,C1CCC2(CCCCO2)OC1,C1CCC2(CCCCO2)OC1,C1CCC2(CCCCO2)OC1,0,,included_representative,M_706ebf3b5654dda0,calibration
426,TOX20734,CCCCC(CC)COC(=O)c1ccccc1O,,valid,CCCCC(CC)COC(=O)c1ccccc1O,CCCCC(CC)COC(=O)c1ccccc1O,c1ccccc1,0,,missing_label,,
427,TOX20739,C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O,0.0,valid,C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](N)C[C@@H]1N=C(N)C(=O)O,CC1OC(OC2C(O)C(O)C(O)C(O)C2O)C(N)CC1N=C(N)C(=O)O,C1CCC(OC2CCCCO2)CC1,0,,included_representative,M_85dde799322878fb,test
428,TOX20738,CN(C)CCCN1c2ccccc2CCc2ccccc21,,valid,CN(C)CCCN1c2ccccc2CCc2ccccc21,CN(C)CCCN1c2ccccc2CCc2ccccc21,c1ccc2c(c1)CCc1ccccc1N2,0,,missing_label,,
429,TOX4097,CCCCOCCO,0.0,valid,CCCCOCCO,CCCCOCCO,__ACYCLIC__,0,,included_representative,M_00d461195d46fe69,train
430,TOX22390,[O-][n+]1ccccc1[S-],1.0,valid,On1ccccc1=S,On1ccccc1=S,S=c1cccc[nH]1,0,,included_representative,M_10f959b19321a10e,train
431,TOX4091,CCCN(CCC)C(=O)SCC,0.0,valid,CCCN(CCC)C(=O)SCC,CCCN(CCC)C(=O)SCC,__ACYCLIC__,0,,included_representative,M_921f0a77b2051d27,train
432,TOX22394,O=S(=O)([O-])c1cccc2ccccc12,0.0,valid,O=S(=O)(O)c1cccc2ccccc12,O=S(=O)(O)c1cccc2ccccc12,c1ccc2ccccc2c1,0,,included_representative,M_4220f9321b078de2,test
433,TOX22399,CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@H]2CC1,,valid,CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1,CC(C)C1=CC2=CCC3C(C)(C(=O)O)CCCC3(C)C2CC1,C1=CC2=CCC3CCCCC3C2CC1,0,,missing_label,M_38e22245402cfe92,calibration
434,TOX894,CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1,1.0,valid,CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1,CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_a938193467b83794,test
435,TOX6059,N#CCCC#N,0.0,valid,N#CCCC#N,N#CCCC#N,__ACYCLIC__,0,,included_representative,M_73c26d65a26a0591,train
436,TOX892,Cc1ncc([N+](=O)[O-])n1CCO,0.0,valid,Cc1ncc([N+](=O)[O-])n1CCO,Cc1ncc([N+](=O)[O-])n1CCO,c1c[nH]cn1,0,,included_representative,M_60dc8c5e293285a9,test
437,TOX28584,Nc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1,0.0,valid,Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1,Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_5db9a53767344c66,test
438,TOX25103,C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2,0.0,valid,C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2,C[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,O=C(Cc1ccccc1)OC1CC2CCC(C1)[NH2+]2,0,,included_representative,M_4f8873aa7f834e16,test
439,TOX1575,CC(Cl)(Cl)C(=O)O,0.0,valid,CC(Cl)(Cl)C(=O)O,CC(Cl)(Cl)C(=O)O,__ACYCLIC__,0,,included_representative,M_2284ab2d6683f1f6,train
440,TOX6053,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
441,TOX1577,O=C(CCl)CCl,,valid,O=C(CCl)CCl,O=C(CCl)CCl,__ACYCLIC__,0,,missing_label,,
442,TOX1576,CC(=O)C(Cl)Cl,0.0,valid,CC(=O)C(Cl)Cl,CC(=O)C(Cl)Cl,__ACYCLIC__,0,,included_representative,M_0a2fa56bbbe5e352,train
443,TOX2536,CC(C)(c1ccccc1)c1ccc(O)cc1,1.0,valid,CC(C)(c1ccccc1)c1ccc(O)cc1,CC(C)(c1ccccc1)c1ccc(O)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_64deb0c55399c8b9,calibration
444,TOX28597,Cc1cc(O)c2c(O)c3c(O)cccc3cc2c1,1.0,valid,Cc1cc(O)c2c(O)c3c(O)cccc3cc2c1,Cc1cc(O)c2c(O)c3c(O)cccc3cc2c1,c1ccc2cc3ccccc3cc2c1,0,,included_representative,M_90fb0b18746bbeaf,train
445,TOX28596,CCC(=O)[N-]S(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,0.0,valid,CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,c1ccc(-c2conc2-c2ccccc2)cc1,0,,included_representative,M_98e6196ecad07f45,test
446,TOX28595,Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1,0.0,valid,Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1,Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1,c1ccc(N2CCN(CCc3nnc4n3CCCC4)CC2)cc1,0,,included_representative,M_765834aad4d0d875,calibration
447,TOX24635,C=Cc1ccc(S(=O)(=O)[O-])cc1,,valid,C=Cc1ccc(S(=O)(=O)O)cc1,C=Cc1ccc(S(=O)(=O)O)cc1,c1ccccc1,0,,missing_label,,
448,TOX28593,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O,0.0,valid,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O,CC12CCC3c4ccc(OC(=O)N(CCCl)CCCl)cc4CCC3C1CCC2OP(=O)(O)O,c1ccc2c(c1)CCC1C2CCC2CCCC21,0,,included_representative,M_0936831db000e5aa,calibration
449,TOX24633,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0.0,valid,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,O=C(NN1CCc2ccccc21)c1ccccc1,0,,included_representative,M_2f765c3305216845,train
450,TOX28591,CC(=O)OC(C)C(=O)OCC[N+](C)(C)C.CC(=O)OC(C)C(=O)OCC[N+](C)(C)C.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
451,TOX24631,CC(=O)CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0.0,valid,CC(=O)CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,CC(=O)CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,O=c1[nH]c2ccccc2[nH]1,0,,included_representative,M_cf26a17c1bae111b,calibration
452,TOX24638,CCO[Si](C)(CCCOCC1CO1)OCC,0.0,valid,CCO[Si](C)(CCCOCC1CO1)OCC,CCO[Si](C)(CCCOCC1CO1)OCC,C1CO1,0,,included_representative,M_638bf314b9242f71,test
453,TOX24639,O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Cl,,valid,O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Cl,O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Cl,c1ccccc1,0,,missing_label,,
454,TOX1520,CCCCOCCOCCOCCO,0.0,valid,CCCCOCCOCCOCCO,CCCCOCCOCCOCCO,__ACYCLIC__,0,,included_representative,M_a455b828ed6fc0a1,train
455,TOX31685,CCCCCCCC/C=C/C(=O)[O-].CCCCCCCC/C=C/C(=O)[O-],,multiple_carbon_fragments,,,,0,,missing_label,,
456,TOX31681,Nc1cc(C(F)(F)F)ccc1S,,valid,Nc1cc(C(F)(F)F)ccc1S,Nc1cc(C(F)(F)F)ccc1S,c1ccccc1,0,,missing_label,,
457,TOX28587,Cc1cccc(Cc2c[nH]cn2)c1C,0.0,valid,Cc1cccc(Cc2c[nH]cn2)c1C,Cc1cccc(Cc2c[nH]cn2)c1C,c1ccc(Cc2c[nH]cn2)cc1,0,,included_representative,M_32db284cf9ee9fc2,train
458,TOX1863,CCOC(=O)CC(=O)OCC,0.0,valid,CCOC(=O)CC(=O)OCC,CCOC(=O)CC(=O)OCC,__ACYCLIC__,0,,included_representative,M_3ec46d9ec2fff7f7,train
459,TOX28739,COc1ccc(CNCC(O)COc2ccc3[nH]c(=O)ccc3c2)cc1OC,0.0,valid,COc1ccc(CNCC(O)COc2ccc3[nH]c(=O)ccc3c2)cc1OC,COc1ccc(CNCC(O)COc2ccc3[nH]c(=O)ccc3c2)cc1OC,O=c1ccc2cc(OCCCNCc3ccccc3)ccc2[nH]1,0,,included_representative,M_13bebe9dd611430c,test
460,TOX28738,COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl,,valid,COC(=O)C1=C(C)N=C(COC(N)=O)C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl,COC(=O)C1=C(C)N=C(COC(N)=O)C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl,C1=CC(c2ccccc2)CC=N1,0,,missing_label,,
461,TOX28732,CCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1,0.0,valid,CCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1,CCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1,c1ccc(CN2CCCCC2)cc1,0,,included_representative,M_42dfa6592395b026,calibration
462,TOX28731,CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O,0.0,valid,CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O,CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O,c1ccccc1,0,,included_representative,M_426cc39cd89204c8,train
463,TOX28730,CCOC(=O)Cn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1,0.0,valid,CCOC(=O)Cn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1,CCOC(=O)Cn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1,c1ccc(-c2nc(-c3ccc[nH]3)sc2-c2ccccc2)cc1,0,,included_representative,M_02fd638fd1395c5d,train
464,TOX28737,O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2CSc2ccccc21,,valid,O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2CSc2ccccc21,O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2CSc2ccccc21,O=C(CCCN1CCN(c2ccccc2)CC1)NC1c2ccccc2CSc2ccccc21,0,,missing_label,,
465,TOX28736,CC(C)(C)NC[C@H](O)c1ccc(O)cc1Cl,0.0,valid,CC(C)(C)NC[C@H](O)c1ccc(O)cc1Cl,CC(C)(C)NCC(O)c1ccc(O)cc1Cl,c1ccccc1,0,,included_representative,M_567c729d99fb6216,train
466,TOX28735,CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C)c1ccccc1,0.0,valid,CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C)c1ccccc1,CCCCCC=CCC=CCCCCCCCC(=O)NC(C)c1ccccc1,c1ccccc1,0,,included_representative,M_1c7c0d74aa105b3a,train
467,TOX28734,CC(NN)c1ccccc1,0.0,valid,CC(NN)c1ccccc1,CC(NN)c1ccccc1,c1ccccc1,0,,included_representative,M_7eb414577b7c5602,train
468,TOX1860,O=Cc1ccc(Cl)cc1,,valid,O=Cc1ccc(Cl)cc1,O=Cc1ccc(Cl)cc1,c1ccccc1,0,,missing_label,,
469,TOX27818,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1,0.0,valid,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1,CCN(C)C(=O)Oc1cccc(C(C)N(C)C)c1,c1ccccc1,0,,included_representative,M_8a4b3aca89aa6911,train
470,TOX27817,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,1.0,valid,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,O=C(Nc1ccccc1)Nc1ccc(Oc2ccncc2)cc1,0,,included_representative,M_714d8abb0e50edc4,train
471,TOX27816,CCN(CC)C(C)C(=O)c1ccccc1,0.0,valid,CCN(CC)C(C)C(=O)c1ccccc1,CCN(CC)C(C)C(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_285f1e2492368939,train
472,TOX27815,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O,0.0,valid,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O,O=C1NCC(CCN2CCOCC2)C1(c1ccccc1)c1ccccc1,0,,included_representative,M_5427d41ce55da3d3,calibration
473,TOX5640,Cc1cccc(C(=O)O)c1[N+](=O)[O-],0.0,valid,Cc1cccc(C(=O)O)c1[N+](=O)[O-],Cc1cccc(C(=O)O)c1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_40f39f1e0f0ae305,train
474,TOX27811,CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1.CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1.O=S(=O)(O)CCS(=O)(=O)O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
475,TOX4810,Clc1ccccn1,0.0,valid,Clc1ccccn1,Clc1ccccn1,c1ccncc1,0,,included_representative,M_875f626ad0cd5ba6,train
476,TOX6240,CCC(=O)/C=C/C1C(C)=CCCC1(C)C,0.0,valid,CCC(=O)C=CC1=C(C)CCCC1(C)C,CCC(=O)C=CC1=C(C)CCCC1(C)C,C1=CCCCC1,0,,included_representative,M_1423c24623b5372b,calibration
477,TOX6241,CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1,0.0,valid,CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1,CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1,O=C(OC1CCCCC1)c1ccccc1,0,,included_representative,M_a2b07f78bfb8b4fb,train
478,TOX2008,CCCCCCCCCO,0.0,valid,CCCCCCCCCO,CCCCCCCCCO,__ACYCLIC__,0,,included_representative,M_abe6a8eadb8a9d64,train
479,TOX2009,CCCCCCNCCCCCC,0.0,valid,CCCCCCNCCCCCC,CCCCCCNCCCCCC,__ACYCLIC__,0,,included_representative,M_da70315b1f6968c6,train
480,TOX5058,CCN(CC)c1ccc(N)cc1,1.0,valid,CCN(CC)c1ccc(N)cc1,CCN(CC)c1ccc(N)cc1,c1ccccc1,0,,included_representative,M_90b580cc034e55e9,train
481,TOX2004,ClCCCCl,0.0,valid,ClCCCCl,ClCCCCl,__ACYCLIC__,0,,included_representative,M_1768fd8ddc6c82fd,train
482,TOX2006,CCCCCCOC(C)=O,0.0,valid,CCCCCCOC(C)=O,CCCCCCOC(C)=O,__ACYCLIC__,0,,included_representative,M_10b091be48f37ff5,train
483,TOX5055,CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC,0.0,valid,CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC,CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC,__ACYCLIC__,0,,included_representative,M_baae960eed4e457d,train
484,TOX2001,CCOC(C)=O,,valid,CCOC(C)=O,CCOC(C)=O,__ACYCLIC__,0,,missing_label,,
485,TOX5050,NCCNCCN,0.0,valid,NCCNCCN,NCCNCCN,__ACYCLIC__,0,,included_representative,M_907c5669df359115,train
486,TOX5051,CCOP(=O)(CC)OCC,,valid,CCOP(=O)(CC)OCC,CCOP(=O)(CC)OCC,__ACYCLIC__,0,,missing_label,,
487,TOX31,Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O,,valid,Cc1ccc(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)O[C@@H]2C)c2c1Oc1c(C)c(O)c(N)c(=C(O)N=C3C(=O)NC(C(C)C)C(=O)N4CCCC4C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)O[C@@H]3C)c1=N2,Cc1ccc(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c2c1Oc1c(C)c(O)c(N)c(=C(O)N=C3C(=O)NC(C(C)C)C(=O)N4CCCC4C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC3C)c1=N2,O=C1CNC(=O)C2CCCN2C(=O)CNC(=O)C(=NC=c2cccc3c2=Nc2c(cccc2C(=O)NC2COC(=O)CNC(=O)CNC(=O)C4CCCN4C(=O)CNC2=O)O3)COC(=O)CN1,0,,missing_label,,
488,TOX32,NC(=O)CCCCC(N)=O,0.0,valid,NC(=O)CCCCC(N)=O,NC(=O)CCCCC(N)=O,__ACYCLIC__,0,,included_representative,M_b91fe9e9e58e7001,train
489,TOX39,CNC(=O)ON=CC(C)(C)SC,0.0,valid,CNC(=O)ON=CC(C)(C)SC,CNC(=O)ON=CC(C)(C)SC,__ACYCLIC__,0,,included_representative,M_27e968e3ea94a7ab,train
490,TOX38,C=CCOc1ccc(CC(=O)O)cc1Cl,0.0,valid,C=CCOc1ccc(CC(=O)O)cc1Cl,C=CCOc1ccc(CC(=O)O)cc1Cl,c1ccccc1,0,,included_representative,M_56ddc0a3c0c46c2f,train
491,TOX703,NN,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
492,TOX700,N[C@@H](Cc1cnc[nH]1)C(=O)O,0.0,valid,NC(Cc1c[nH]cn1)C(=O)O,NC(Cc1c[nH]cn1)C(=O)O,c1c[nH]cn1,0,,included_representative,M_fb673c9edbc2f6c5,test
493,TOX707,NNc1nc(-c2ccccc2)cs1,1.0,valid,NNc1nc(-c2ccccc2)cs1,NNc1nc(-c2ccccc2)cs1,c1ccc(-c2cscn2)cc1,0,,included_representative,M_75a3b262495b1918,train
494,TOX704,NNc1nc(-c2ccc(N)cc2)cs1,1.0,valid,NNc1nc(-c2ccc(N)cc2)cs1,NNc1nc(-c2ccc(N)cc2)cs1,c1ccc(-c2cscn2)cc1,0,,included_representative,M_6f1f10892d8245af,train
495,TOX14456,Cc1ccccc1CO[C@H]1C[C@]2(C(C)C)CC[C@@]1(C)O2,0.0,valid,Cc1ccccc1CO[C@H]1C[C@]2(C(C)C)CC[C@@]1(C)O2,Cc1ccccc1COC1CC2(C(C)C)CCC1(C)O2,c1ccc(COC2CC3CCC2O3)cc1,0,,included_representative,M_ada2cb9996ac4a02,test
496,TOX708,NNc1ccc(C(=O)O)cc1,0.0,valid,NNc1ccc(C(=O)O)cc1,NNc1ccc(C(=O)O)cc1,c1ccccc1,0,,included_representative,M_48cd04837d9e15fd,train
497,TOX18924,CCCCCCOc1ccccc1C(=O)O,0.0,valid,CCCCCCOc1ccccc1C(=O)O,CCCCCCOc1ccccc1C(=O)O,c1ccccc1,0,,included_representative,M_a64a232a02ba60bc,train
498,TOX18926,O=C(OCc1ccccc1)C(=O)OCc1ccccc1,0.0,valid,O=C(OCc1ccccc1)C(=O)OCc1ccccc1,O=C(OCc1ccccc1)C(=O)OCc1ccccc1,O=C(OCc1ccccc1)C(=O)OCc1ccccc1,0,,included_representative,M_261cf9339778b10c,calibration
499,TOX2563,CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1,1.0,valid,CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1,CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1,c1ccc2[nH]cnc2c1,0,,included_representative,M_990ec687284f7c7d,calibration
500,TOX12431,CCc1cccc(C)c1N(C(=O)CCl)[C@@H](C)COC,,valid,CCc1cccc(C)c1N(C(=O)CCl)[C@@H](C)COC,CCc1cccc(C)c1N(C(=O)CCl)C(C)COC,c1ccccc1,0,,missing_label,M_fafe3c57380cbc54,train
501,TOX12437,O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12,,valid,O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12,O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12,O=C(Nc1cccc2ccccc12)c1ccccc1,0,,missing_label,,
502,TOX28847,CCC(=O)OC1(c2ccccc2)CCN(C)CC1,0.0,valid,CCC(=O)OC1(c2ccccc2)CCN(C)CC1,CCC(=O)OC1(c2ccccc2)CCN(C)CC1,c1ccc(C2CCNCC2)cc1,0,,included_representative,M_95adc300202115f5,calibration
503,TOX22559,COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F,0.0,valid,COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F,COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F,O=c1ccc(-c2ccccc2)n[nH]1,0,,included_representative,M_303f22af0618f0a5,calibration
504,TOX6655,CCOc1ccc([N+](=O)[O-])cc1,1.0,valid,CCOc1ccc([N+](=O)[O-])cc1,CCOc1ccc([N+](=O)[O-])cc1,c1ccccc1,0,,included_representative,M_2455a10763d1e021,train
505,TOX25300,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,0.0,valid,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,c1ccccc1,0,,included_representative,M_73a6c176e4f8f4dc,train
506,TOX25271,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,,valid,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,c1ccc2ncccc2c1,0,,missing_label,,
507,TOX12129,CC(C)(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1,0.0,valid,CC(C)(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1,CC(C)(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_b7e9958b3f530ca2,calibration
508,TOX6652,CC(C)c1ccc(C(C)C)cc1,0.0,valid,CC(C)c1ccc(C(C)C)cc1,CC(C)c1ccc(C(C)C)cc1,c1ccccc1,0,,included_representative,M_bf60968d3a093c21,train
509,TOX830,COc1c2occc2cc2ccc(=O)oc12,0.0,valid,COc1c2occc2cc2ccc(=O)oc12,COc1c2occc2cc2ccc(=O)oc12,O=c1ccc2cc3ccoc3cc2o1,0,,included_representative,M_b0ee9477e392ec9b,train
510,TOX833,COC(C)(C)C,0.0,valid,COC(C)(C)C,COC(C)(C)C,__ACYCLIC__,0,,included_representative,M_b58632b336170bd8,train
511,TOX834,COC(N)=O,0.0,valid,COC(N)=O,COC(N)=O,__ACYCLIC__,0,,included_representative,M_594ee09488265dd5,train
512,TOX835,COC(=O)NN,,valid,COC(=O)NN,COC(=O)NN,__ACYCLIC__,0,,missing_label,,
513,TOX838,Cc1cccc(/N=N/c2ccc(N(C)C)cc2)c1,1.0,valid,Cc1cccc(/N=N/c2ccc(N(C)C)cc2)c1,Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1,c1ccc(N=Nc2ccccc2)cc1,0,,included_representative,M_be3764eada541d45,test
514,TOX26076,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O,,multiple_carbon_fragments,,,,0,,missing_label,,
515,TOX26073,O=C(O)CNC(=O)c1ccccc1,0.0,valid,O=C(O)CNC(=O)c1ccccc1,O=C(O)CNC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_199dbe57ef4cefbe,train
516,TOX26071,CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,,valid,CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C,CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C,O=C(Nc1ccccc1)C1CCCCN1,0,,missing_label,,
517,TOX29098,CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)O,0.0,valid,CC(C)(C)OC(=O)N1C[C@@H](F)CC1C(=O)O,CC(C)(C)OC(=O)N1CC(F)CC1C(=O)O,C1CCNC1,0,,included_representative,M_3043bfefbf82c739,calibration
518,TOX26078,CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C,0.0,valid,CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C,CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C,c1ccccc1,0,,included_representative,M_de50a2e7ac45b23f,train
519,TOX4875,O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1,0.0,valid,O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1,O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1,O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1,0,,included_representative,M_cf8bb123433d161c,test
520,TOX4873,Oc1nc(O)nc(O)n1,0.0,valid,O=c1[nH]c(=O)[nH]c(=O)[nH]1,O=c1[nH]c(=O)[nH]c(=O)[nH]1,O=c1[nH]c(=O)[nH]c(=O)[nH]1,0,,included_representative,M_8da1e65c62277f6e,test
521,TOX4878,N#CC1(O)CCCCC1,0.0,valid,N#CC1(O)CCCCC1,N#CC1(O)CCCCC1,C1CCCCC1,0,,included_representative,M_c9679f05a71b9c08,calibration
522,TOX3064,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,0.0,valid,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,O=C1NCc2cncn2-c2ccccc21,0,,included_representative,M_0e51f6835a74fcd2,train
523,TOX3067,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,,valid,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,c1ccc(COc2ccccc2)cc1,0,,missing_label,,
524,TOX3061,C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,0.0,valid,C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,CC12CCC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,0,,included_representative,M_c0458770db818adc,test
525,TOX8956,CCCCCCCCCCCCCCCCCCOCC(O)CO,0.0,valid,CCCCCCCCCCCCCCCCCCOCC(O)CO,CCCCCCCCCCCCCCCCCCOCC(O)CO,__ACYCLIC__,0,,included_representative,M_962877a008092020,train
526,TOX3068,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,,valid,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1,0,,missing_label,,
527,TOX7528,CSCCC=O,0.0,valid,CSCCC=O,CSCCC=O,__ACYCLIC__,0,,included_representative,M_efa1cb504ebb1b8e,train
528,TOX7529,CC(C)(C)C(=O)Cl,0.0,valid,CC(C)(C)C(=O)Cl,CC(C)(C)C(=O)Cl,__ACYCLIC__,0,,included_representative,M_86b776717e8750fc,train
529,TOX7832,CCCCC(CC)COC(=O)Cl,0.0,valid,CCCCC(CC)COC(=O)Cl,CCCCC(CC)COC(=O)Cl,__ACYCLIC__,0,,included_representative,M_3fb732184eefaf8b,train
530,TOX7525,CCCCC(CC)C(=O)[O-],0.0,valid,CCCCC(CC)C(=O)O,CCCCC(CC)C(=O)O,__ACYCLIC__,0,,included_representative,M_a5d999932529d58e,train
531,TOX7527,BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br,1.0,valid,BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br,BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br,C1CCCCCCCCCCC1,0,,included_representative,M_eaaa3d4bbf8770f1,calibration
532,TOX7520,COCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1,0.0,valid,COCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1,COCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1,c1ncncn1,0,,included_representative,M_b72cccfd9cc11d37,train
533,TOX7521,O=Cc1cccc(Br)c1,0.0,valid,O=Cc1cccc(Br)c1,O=Cc1cccc(Br)c1,c1ccccc1,0,,included_representative,M_51bdd8e44e20a95b,train
534,TOX7522,CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1,1.0,valid,CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1,CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1,c1ccc(-n2nc3ccccc3n2)cc1,0,,included_representative,M_ac18bd0cfc60600c,calibration
535,TOX7835,C/C=C/C=C/C(=O)[O-],0.0,valid,CC=CC=CC(=O)O,CC=CC=CC(=O)O,__ACYCLIC__,0,,included_representative,M_7ba418a1d7908cb0,train
536,TOX14877,Cc1cc(C)nc(Nc2ccccc2)n1,0.0,valid,Cc1cc(C)nc(Nc2ccccc2)n1,Cc1cc(C)nc(Nc2ccccc2)n1,c1ccc(Nc2ncccn2)cc1,0,,included_representative,M_a2ae9b9177ddd101,train
537,TOX25759,CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O,0.0,valid,CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O,CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O,c1ccccc1,0,,included_representative,M_60a59d438da934f1,train
538,TOX14872,Nc1cnn(-c2ccccc2)c(=O)c1Cl,0.0,valid,Nc1cnn(-c2ccccc2)c(=O)c1Cl,Nc1cnn(-c2ccccc2)c(=O)c1Cl,O=c1cccnn1-c1ccccc1,0,,included_representative,M_f4e5bd9cddec9d0b,train
539,TOX14871,CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl,,valid,CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl,CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl,c1ccc(-c2cc[nH]n2)cc1,0,,missing_label,,
540,TOX27659,CCCCCC=CCC(=O)OC,0.0,valid,CCCCCC=CCC(=O)OC,CCCCCC=CCC(=O)OC,__ACYCLIC__,0,,included_representative,M_a37f90e4091b9b9e,train
541,TOX26257,S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1,1.0,valid,S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1,S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1,S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1,0,,included_representative,M_9b7e5637bf8522bb,calibration
542,TOX27651,CCCCCCCCC(=O)OCC,0.0,valid,CCCCCCCCC(=O)OCC,CCCCCCCCC(=O)OCC,__ACYCLIC__,0,,included_representative,M_2a264c290b6c238d,train
543,TOX27655,CCCCCCCC#N,0.0,valid,CCCCCCCC#N,CCCCCCCC#N,__ACYCLIC__,0,,included_representative,M_7d5bc0e5e1e2a5b4,train
544,TOX27654,CCCCCCCCCCCCCC(=O)OCC,0.0,valid,CCCCCCCCCCCCCC(=O)OCC,CCCCCCCCCCCCCC(=O)OCC,__ACYCLIC__,0,,included_representative,M_4aba5e18899bcbd7,train
545,TOX27657,CCCCCCC(O)CCOC(C)=O,0.0,valid,CCCCCCC(O)CCOC(C)=O,CCCCCCC(O)CCOC(C)=O,__ACYCLIC__,0,,included_representative,M_a400da01dbef528f,train
546,TOX27656,C=CCCCCCCCCO,0.0,valid,C=CCCCCCCCCO,C=CCCCCCCCCO,__ACYCLIC__,0,,included_representative,M_f1a0b280b076b52c,train
547,TOX27387,CC(=O)NC1(c2cccc(F)c2)CCN(CC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(c3ccccc3)C(=O)CO2)CC1.O=C(O)CCC(=O)O,,multiple_carbon_fragments,,,,0,,missing_label,,
548,TOX27385,COCCOc1cc2cc(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cn3)c2cn1,0.0,valid,COCCOc1cc2cc(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cn3)c2cn1,COCCOc1cc2cc(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cn3)c2cn1,O=C(Cn1c(C(=O)NC2CCNCC2)cc2ccncc21)Nc1ccccn1,0,,included_representative,M_788867ba7027134a,test
549,TOX27383,O=C([O-])c1ccc2c(c1)nc(C(=O)NC1CCN(C3CC3)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1,,valid,O=C(O)c1ccc2c(c1)nc(C(=O)NC1CCN(C3CC3)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1,O=C(O)c1ccc2c(c1)nc(C(=O)NC1CCN(C3CC3)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1,O=C(NC1CCN(C2CC2)CC1)c1nc2ccccc2n1Cc1cc(-c2cccs2)on1,0,,missing_label,,
550,TOX27381,CCCOc1sc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c(C)c1Br,,valid,CCCOc1sc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c(C)c1Br,CCCOc1sc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c(C)c1Br,O=C(c1cccs1)N1CCC(c2ccccc2)CC1,0,,missing_label,,
551,TOX27389,CCOC(=O)c1ccc([C@H]2CC[C@H](NC[C@H](O)COc3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1,,valid,CCOC(=O)c1ccc(C2CCC(NC[C@H](O)COc3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1,CCOC(=O)c1ccc(C2CCC(NCC(O)COc3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1,c1ccc(OCCCNC2CCC(c3ccccc3)CC2)cc1,0,,missing_label,,
552,TOX26388,Nc1nc(N)c(-c2ccccc2)s1,0.0,valid,Nc1nc(N)c(-c2ccccc2)s1,Nc1nc(N)c(-c2ccccc2)s1,c1ccc(-c2cncs2)cc1,0,,included_representative,M_19ab030d9f70cf2c,train
553,TOX26389,Cc1cccc(C)c1NC(=O)CN(CC(=O)O)CC(=O)O,0.0,valid,Cc1cccc(C)c1NC(=O)CN(CC(=O)O)CC(=O)O,Cc1cccc(C)c1NC(=O)CN(CC(=O)O)CC(=O)O,c1ccccc1,0,,included_representative,M_ad0698c174d43577,train
554,TOX13307,CCCCCCCCCCCCCCCC[n+]1ccccc1,,valid,CCCCCCCCCCCCCCCC[n+]1ccccc1,CCCCCCCCCCCCCCCC[n+]1ccccc1,c1cc[nH+]cc1,0,,missing_label,,
555,TOX5390,CCCCCCCCCCCCCCCCN,,valid,CCCCCCCCCCCCCCCCN,CCCCCCCCCCCCCCCCN,__ACYCLIC__,0,,missing_label,,
556,TOX26384,COc1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1,0.0,valid,COc1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1,COc1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1,O=C(CN1CCN(C(=O)c2ccccc2)CC1)N1CCOCC1,0,,included_representative,M_8d5bc7f296df85bc,train
557,TOX26385,Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCCN(C)C)cc12,,valid,Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCCN(C)C)cc12,Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCCN(C)C)cc12,c1ccc2[nH]ccc2c1,0,,missing_label,,
558,TOX26386,COc1cc(C=C2CCCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O,1.0,valid,COc1cc(C=C2CCCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O,COc1cc(C=C2CCCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O,O=C1C(=Cc2ccccc2)CCCC1=Cc1ccccc1,0,,included_representative,M_091a408cee2743d2,test
559,TOX26383,CNC(=O)NC(O)C(Cl)(Cl)Cl,,valid,CNC(=O)NC(O)C(Cl)(Cl)Cl,CNC(=O)NC(O)C(Cl)(Cl)Cl,__ACYCLIC__,0,,missing_label,,
560,TOX27039,CCNC(=O)C1CC(C)CCC1C(C)C,0.0,valid,CCNC(=O)C1CC(C)CCC1C(C)C,CCNC(=O)C1CC(C)CCC1C(C)C,C1CCCCC1,0,,included_representative,M_e296d41c54afef55,calibration
561,TOX27038,CCc1ccc(O)c(OC)c1,0.0,valid,CCc1ccc(O)c(OC)c1,CCc1ccc(O)c(OC)c1,c1ccccc1,0,,included_representative,M_26e60eaf2e06db6a,train
562,TOX27035,CCCCCCC/C=C/C=O,0.0,valid,CCCCCCC/C=C/C=O,CCCCCCCC=CC=O,__ACYCLIC__,0,,included_representative,M_868412a41d750609,train
563,TOX27034,CC/C=C\CC/C=C/C(OCC)OCC,,valid,CC/C=C\CC/C=C/C(OCC)OCC,CCC=CCCC=CC(OCC)OCC,__ACYCLIC__,0,,missing_label,,
564,TOX27037,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F,0.0,valid,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F,O=C1CCCC(=O)C1C(=O)c1ccccc1,0,,included_representative,M_8cab4f8b47e30ae0,calibration
565,TOX27036,CN(C)C1CSSSC1,0.0,valid,CN(C)C1CSSSC1,CN(C)C1CSSSC1,C1CSSSC1,0,,included_representative,M_b351ad47ee42490e,test
566,TOX27031,c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1,,valid,c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1,c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1,c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1,0,,missing_label,,
567,TOX27030,C[C@@H](O)C(=O)O,0.0,valid,CC(O)C(=O)O,CC(O)C(=O)O,__ACYCLIC__,0,,included_representative,M_524d12ecf06875ac,train
568,TOX27033,OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O,0.0,valid,OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO,OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,C1CC2OCC1OC1CCC(CO1)OC1CCC(CO1)OC1CCC(CO1)OC1CCC(CO1)OC1CCC(CO1)OC1CCC(CO1)OC1CCC(CO1)O2,0,,included_representative,M_7e652627835eabb9,calibration
569,TOX27032,CC1=CC[C@@]23CC1C(C)(C)[C@@H]2CC[C@H]3C,0.0,valid,CC1=CC[C@@]23CC1C(C)(C)[C@@H]2CC[C@H]3C,CC1=CCC23CC1C(C)(C)C2CCC3C,C1=CC2CC3CCCC3(C1)C2,0,,included_representative,M_fa6e380a8f6fa7df,calibration
570,TOX27538,O=C(OCCCCCOC(=O)c1ccccc1)c1ccccc1,0.0,valid,O=C(OCCCCCOC(=O)c1ccccc1)c1ccccc1,O=C(OCCCCCOC(=O)c1ccccc1)c1ccccc1,O=C(OCCCCCOC(=O)c1ccccc1)c1ccccc1,0,,included_representative,M_693edef83e7d31f2,calibration
571,TOX4674,CCCCOCCOCCSC#N,0.0,valid,CCCCOCCOCCSC#N,CCCCOCCOCCSC#N,__ACYCLIC__,0,,included_representative,M_d90051f76ab1947d,train
572,TOX27285,O=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)OCCO2,0.0,valid,O=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)OCCO2,O=C(NC1CN2CCC1CC2)c1ccc2c(c1)OCCO2,O=C(NC1CN2CCC1CC2)c1ccc2c(c1)OCCO2,0,,included_representative,M_6d7aff5a59bbd1f5,calibration
573,TOX2828,Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,0.0,valid,Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)O1,c1ncc2ncn(C3CCCO3)c2n1,0,,included_representative,M_eb3a03fe178865e3,test
574,TOX2829,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,0.0,valid,CC[C@H]1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)CC(C)C(=O)C(C)[C@@H](O)[C@]1(C)O,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,O=C1CCCCOC(=O)CC(OC2CCCCO2)CC(OC2CCCCO2)CCC1,0,,included_representative,M_5a1551e3c86a32a4,train
575,TOX2825,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC,,valid,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC,O=C(NC1CCN(CCCOc2ccccc2)CC1)c1ccccc1,0,,missing_label,,
576,TOX2822,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,0.0,valid,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,O=c1cn[nH]c2cc3c(cc12)OCO3,0,,included_representative,M_8422f4b85e43b1d3,train
577,TOX2821,C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0.0,valid,C(=C\c1ccccc1)/CN1CCN(C(c2ccccc2)c2ccccc2)CC1,C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,,included_representative,M_acf044b15ce16b4a,calibration
578,TOX1902,BrCCCBr,0.0,valid,BrCCCBr,BrCCCBr,__ACYCLIC__,0,,included_representative,M_225f15929c81667b,train
579,TOX1299,COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,1.0,valid,COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,C(=C(c1ccccc1)c1ccccc1)c1ccccc1,0,,included_representative,M_65633b64a7c04dfd,train
580,TOX9776,CCCCCCCCCCCCCOS(=O)(=O)[O-],,valid,CCCCCCCCCCCCCOS(=O)(=O)O,CCCCCCCCCCCCCOS(=O)(=O)O,__ACYCLIC__,0,,missing_label,,
581,TOX1290,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,0.0,valid,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,O=S(=O)(Nc1ncccn1)c1ccccc1,0,,included_representative,M_b70a5f6fdf0c8d71,calibration
582,TOX1291,O=S(=O)([O-])[O-].[Na+].[Na+],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
583,TOX1292,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,0.0,valid,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,O=S(=O)(Nc1ccno1)c1ccccc1,0,,included_representative,M_19bde7944f48eb53,test
584,TOX6018,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,,valid,COc1cc([C@H]2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3O[C@@H]2CO)ccc1O,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O,O=C1CC(c2ccc3c(c2)OC(c2ccccc2)CO3)Oc2ccccc21,0,,missing_label,,
585,TOX1294,O=S1(=O)CC=CC1,0.0,valid,O=S1(=O)CC=CC1,O=S1(=O)CC=CC1,O=S1(=O)CC=CC1,0,,included_representative,M_52052cc78187a61c,test
586,TOX1296,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0.0,valid,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,O=C1CC(=O)N(c2ccccc2)N1c1ccccc1,0,,included_representative,M_ebee02af874e044b,train
587,TOX5603,CNCCO,0.0,valid,CNCCO,CNCCO,__ACYCLIC__,0,,included_representative,M_5b8a353f922279ef,train
588,TOX2922,NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,0.0,valid,NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,c1ccccc1,0,,included_representative,M_c402a4f69a26a14c,train
589,TOX3296,CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1,1.0,valid,CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1,CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1,c1ccc2[s+]c3ccccc3nc2c1,0,,included_representative,M_ab99e763c249dbbf,train
590,TOX5607,C=CCc1ccc(OC)c(OC)c1,0.0,valid,C=CCc1ccc(OC)c(OC)c1,C=CCc1ccc(OC)c(OC)c1,c1ccccc1,0,,included_representative,M_d9bd03cc379a5ac3,train
591,TOX2926,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,,valid,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,C1CCC(C2CCCCC2)CC1,0,,missing_label,,
592,TOX5604,CCOC(C)(C)C,,valid,CCOC(C)(C)C,CCOC(C)(C)C,__ACYCLIC__,0,,missing_label,,
593,TOX5609,COC=O,,valid,COC=O,COC=O,__ACYCLIC__,0,,missing_label,,
594,TOX26921,CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12)c1ccc(O)cc1,0.0,valid,CNC(=O)CC(N)C(=O)NC(C(=O)NC1C(=O)N2C(C(=O)O)C(C)(C)S[C@H]12)c1ccc(O)cc1,CNC(=O)CC(N)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccc(O)cc1,O=C(Cc1ccccc1)NC1C(=O)N2CCSC12,0,,included_representative,M_1f6690da2be0fc43,calibration
595,TOX26922,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,,valid,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=NO)CC[C@@H]4[C@H]3CC[C@@]21CC,C#CC1(OC(C)=O)CCC2C3CCC4=CC(=NO)CCC4C3CCC21CC,N=C1C=C2CCC3C4CCCC4CCC3C2CC1,0,,missing_label,,
596,TOX26923,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3)C(C)(C)CCC1,0.0,valid,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3)C(C)(C)CCC1,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,O=C(C=CC=CC=CC=CC1=CCCCC1)Oc1ccc2c(c1)CCCO2,0,,included_representative,M_dc01a387cb3e1b36,calibration
597,TOX26924,COC(=O)CCC[N+](C)(C)C,0.0,valid,COC(=O)CCC[N+](C)(C)C,COC(=O)CCC[N+](C)(C)C,__ACYCLIC__,0,,included_representative,M_c2d70d53fb049a87,train
598,TOX26925,C[N+]1(CC2COC(c3ccccc3)(C3CCCCC3)O2)CCCCC1,0.0,valid,C[N+]1(CC2COC(c3ccccc3)(C3CCCCC3)O2)CCCCC1,C[N+]1(CC2COC(c3ccccc3)(C3CCCCC3)O2)CCCCC1,c1ccc(C2(C3CCCCC3)OCC(C[NH+]3CCCCC3)O2)cc1,0,,included_representative,M_151d3510cab0a9f9,train
599,TOX26926,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O,0.0,valid,CC[C@H](C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C1CCC(=O)N1)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(N)=O,CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C1CCC(=O)N1)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(N)=O,O=C(CNC(=O)CNC(=O)CNC(=O)CNC(=O)C1CCCN1C(=O)C1CCC(=O)N1)NCCc1ccccc1,0,,included_representative,M_058893d538a1c9a5,calibration
600,TOX22232,CC(CC=O)CCCC(C)(C)O,0.0,valid,CC(CC=O)CCCC(C)(C)O,CC(CC=O)CCCC(C)(C)O,__ACYCLIC__,0,,included_representative,M_ec8137cfb82e4a19,train
601,TOX22234,CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,,valid,CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CCCCCCCCOC1OC(CO)C(O)C(O)C1O,C1CCOCC1,0,,missing_label,,
602,TOX25860,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,1.0,valid,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,c1ccc(CNCCC(c2ccccc2)c2ccccc2)cc1,0,,included_representative,M_3aa7b391169acd43,train
603,TOX25861,COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1,,valid,COc1ccc(CC(N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1,COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1,O=C(CCc1ccccc1)NC1COC(n2cnc3cncnc32)C1,0,,missing_label,,
604,TOX25862,CCN(CC)CCNC(=O)COc1ccc(OC)cc1,0.0,valid,CCN(CC)CCNC(=O)COc1ccc(OC)cc1,CCN(CC)CCNC(=O)COc1ccc(OC)cc1,c1ccccc1,0,,included_representative,M_6737d103003489e0,train
605,TOX25711,COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1,0.0,valid,COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1,COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1,O=C(CCCN1CCN(c2ccccc2)CC1)c1ccccc1,0,,included_representative,M_0374c682c6ffe3d6,test
606,TOX25864,Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1,0.0,valid,Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1,Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1,c1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1,0,,included_representative,M_45b4e3fb71aa28b3,test
607,TOX25865,CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1,,valid,CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1,CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1,O=C(Oc1ccccc1)c1ccccc1,0,,missing_label,,
608,TOX25867,CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,1.0,valid,CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(O)CCC12,c1ccc2c(c1)CCC1C2CCC2CCCC21,0,,included_representative,M_9bb0f76e331e67cf,calibration
609,TOX25868,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1,0.0,valid,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1,O=C(CCN1CCCCC1)c1ccccc1,0,,included_representative,M_145e3f718d0bf748,calibration
610,TOX16690,CC(C)COC(=O)CCCCC(=O)OCC(C)C,0.0,valid,CC(C)COC(=O)CCCCC(=O)OCC(C)C,CC(C)COC(=O)CCCCC(=O)OCC(C)C,__ACYCLIC__,0,,included_representative,M_f128b36d57e41698,train
611,TOX12374,O=c1sc2ccccc2c(O)c1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21,,valid,O=c1c(C2CC(c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)c(O)sc2ccccc12,O=c1c(C2CC(c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)c(O)sc2ccccc12,O=c1c(C2CC(c3ccc(-c4ccccc4)cc3)Cc3ccccc32)csc2ccccc12,0,,missing_label,,
612,TOX7542,O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1,0.0,valid,O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1,O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1,C(=Cc1ccccc1)c1ccccc1,0,,included_representative,M_549ebd7115a73ff2,train
613,TOX25539,CCNC1(c2cccs2)CCCCC1=O,0.0,valid,CCNC1(c2cccs2)CCCCC1=O,CCNC1(c2cccs2)CCCCC1=O,O=C1CCCCC1c1cccs1,0,,included_representative,M_5ad5e38ab6c5cb13,test
614,TOX7543,CCN(O)CC,0.0,valid,CCN(O)CC,CCN(O)CC,__ACYCLIC__,0,,included_representative,M_d18311a51b429b6d,train
615,TOX28926,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,0.0,valid,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,O=C1CN=C(c2ccccc2)c2ccccc2N1,0,,included_representative,M_8733fcc2c53c7d37,train
616,TOX28927,COc1cc(CC(C)N)c(OC)cc1Br,0.0,valid,COc1cc(CC(C)N)c(OC)cc1Br,COc1cc(CC(C)N)c(OC)cc1Br,c1ccccc1,0,,included_representative,M_7874cac2a4dd7514,train
617,TOX28924,Cc1ccc2c(Cl)cc(Cl)c(O)c2n1,1.0,valid,Cc1ccc2c(Cl)cc(Cl)c(O)c2n1,Cc1ccc2c(Cl)cc(Cl)c(O)c2n1,c1ccc2ncccc2c1,0,,included_representative,M_f55f275de31bf636,train
618,TOX28925,CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1,0.0,valid,CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1,CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1,O=C(Oc1ccccc1)c1ccco1,0,,included_representative,M_4fe58d8c4af6af7c,test
619,TOX28922,CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2,1.0,valid,CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2,CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2,c1ccc2c(c1)COc1ccccc1-2,0,,included_representative,M_8961d5f44aa2c88e,test
620,TOX28923,CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13,0.0,valid,CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13,CN1CCC23CCCCC2C1Cc1ccc(O)cc13,c1ccc2c(c1)CC1NCCC23CCCCC13,0,,included_representative,M_6bd360e424f65525,train
621,TOX28921,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21,0.0,valid,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21,COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC21,O=C(Cc1cccs1)NC1C(=O)N2C=CCSC12,0,,included_representative,M_483919ccfc225a7d,test
622,TOX28928,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12,,valid,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C(C(=O)O)C(C)(C)S[C@H]12,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,O=C(NC1C(=O)N2CCSC12)c1conc1-c1ccccc1,0,,missing_label,,
623,TOX28929,COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1,0.0,valid,COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1,COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1,c1ccccc1,0,,included_representative,M_61ae95a8abb0cc26,train
624,TOX13754,C=CC(=O)NC(C)C,0.0,valid,C=CC(=O)NC(C)C,C=CC(=O)NC(C)C,__ACYCLIC__,0,,included_representative,M_676b9e847c61965f,train
625,TOX21629,O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1,1.0,valid,O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1,O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1,O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1,0,,included_representative,M_d1dc6708cf489d13,train
626,TOX12378,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1,,valid,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1,0,,missing_label,,
627,TOX25535,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl,0.0,valid,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl,CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC21C,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,0,,included_representative,M_e5e737eeb654b1f2,test
628,TOX3523,CC(C)c1cccc(C(C)C)c1O,1.0,valid,CC(C)c1cccc(C(C)C)c1O,CC(C)c1cccc(C(C)C)c1O,c1ccccc1,0,,included_representative,M_10bb24efdf4ce649,train
629,TOX3526,CNC(C)CC1CCCCC1,0.0,valid,CNC(C)CC1CCCCC1,CNC(C)CC1CCCCC1,C1CCCCC1,0,,included_representative,M_ec678363ab12288e,calibration
630,TOX3529,Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C,0.0,valid,Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C,Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C,O=c1cc[nH]n1-c1ccccc1,0,,included_representative,M_8bdf7fbc9f6825c0,train
631,TOX27003,[O-][Cl+3]([O-])([O-])[O-],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
632,TOX1036,CCN(C)N=O,,valid,CCN(C)N=O,CCN(C)N=O,__ACYCLIC__,0,,missing_label,,
633,TOX1741,CCCCCO,,valid,CCCCCO,CCCCCO,__ACYCLIC__,0,,missing_label,,
634,TOX1030,O=NN(c1ccccc1)c1ccccc1,0.0,valid,O=NN(c1ccccc1)c1ccccc1,O=NN(c1ccccc1)c1ccccc1,c1ccc(Nc2ccccc2)cc1,0,,included_representative,M_993366bce4e17d09,calibration
635,TOX1031,O=Nc1ccc(Nc2ccccc2)cc1,1.0,valid,O=Nc1ccc(Nc2ccccc2)cc1,O=Nc1ccc(Nc2ccccc2)cc1,c1ccc(Nc2ccccc2)cc1,0,,included_representative,M_99a00c6e2fba83ca,calibration
636,TOX1032,CCCN(CCC)N=O,0.0,valid,CCCN(CCC)N=O,CCCN(CCC)N=O,__ACYCLIC__,0,,included_representative,M_08c6ce441be6a883,train
637,TOX9108,C[N+](C)(C)C,0.0,valid,C[N+](C)(C)C,C[N+](C)(C)C,__ACYCLIC__,0,,included_representative,M_4e668a15dbfb99ce,train
638,TOX1039,O=NN1CCCCCCC1,0.0,valid,O=NN1CCCCCCC1,O=NN1CCCCCCC1,C1CCCNCCC1,0,,included_representative,M_a25310c7027dba6a,train
639,TOX2217,COc1cc(OC)c(OC)cc1C=O,0.0,valid,COc1cc(OC)c(OC)cc1C=O,COc1cc(OC)c(OC)cc1C=O,c1ccccc1,0,,included_representative,M_30329acf5d1e81e8,train
640,TOX2218,C=C(C)C(=O)OC(C)C,,valid,C=C(C)C(=O)OC(C)C,C=C(C)C(=O)OC(C)C,__ACYCLIC__,0,,missing_label,,
641,TOX24401,N=C(N)c1ccccc1,0.0,valid,N=C(N)c1ccccc1,N=C(N)c1ccccc1,c1ccccc1,0,,included_representative,M_aae0ab0ae404760e,train
642,TOX24400,CCCC[N+](CCCC)(CCCC)CCCC,0.0,valid,CCCC[N+](CCCC)(CCCC)CCCC,CCCC[N+](CCCC)(CCCC)CCCC,__ACYCLIC__,0,,included_representative,M_30f06103298539cd,train
643,TOX3298,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,0.0,valid,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,O=C(CCCN1CCCCC1)c1ccccc1,0,,included_representative,M_d444a6291092dc8d,test
644,TOX24402,CC(=O)CC(=O)OC(C)(C)C,0.0,valid,CC(=O)CC(=O)OC(C)(C)C,CC(=O)CC(=O)OC(C)(C)C,__ACYCLIC__,0,,included_representative,M_8cc0fb0dfec46a0d,train
645,TOX24405,N=C(N)NN,0.0,valid,N=C(N)NN,N=C(N)NN,__ACYCLIC__,0,,included_representative,M_39540f42f16b164a,train
646,TOX24404,OCCSSCCO,0.0,valid,OCCSSCCO,OCCSSCCO,__ACYCLIC__,0,,included_representative,M_65bdcf59ad42d5c2,train
647,TOX24407,Cc1ccc(C(N)=O)cc1N,0.0,valid,Cc1ccc(C(N)=O)cc1N,Cc1ccc(C(N)=O)cc1N,c1ccccc1,0,,included_representative,M_cb1d70666e2c2f11,train
648,TOX24409,ClCCCCCCCl,0.0,valid,ClCCCCCCCl,ClCCCCCCCl,__ACYCLIC__,0,,included_representative,M_231769177ee8b7f1,train
649,TOX3293,CN1C(=O)CC(C)(c2ccccc2)C1=O,0.0,valid,CN1C(=O)CC(C)(c2ccccc2)C1=O,CN1C(=O)CC(C)(c2ccccc2)C1=O,O=C1CC(c2ccccc2)C(=O)N1,0,,included_representative,M_763051b4ed814c18,train
650,TOX3294,CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C,1.0,valid,CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C,COC1C(O)CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC1C,O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1,0,,included_representative,M_3c63fbb7edfac8c0,train
651,TOX3295,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,0.0,valid,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,CC(N)(Cc1ccc(O)c(O)c1)C(=O)O,c1ccccc1,0,,included_representative,M_ef2fcf81f9f28f74,train
652,TOX12337,CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-],,valid,CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-],CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-],c1ccccc1,0,,missing_label,,
653,TOX23839,C[C@H]1CCC[C@@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1,,valid,C[C@@H]1CCC[C@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1,CC1CCCC(C)N1CCCC(O)(c1ccccc1)c1ccccn1,c1ccc(C(CCCN2CCCCC2)c2ccccn2)cc1,0,,missing_label,,
654,TOX25227,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O,,multiple_carbon_fragments,,,,0,,missing_label,,
655,TOX24743,Nc1ccc2cc(S(=O)(=O)O)ccc2c1,0.0,valid,Nc1ccc2cc(S(=O)(=O)O)ccc2c1,Nc1ccc2cc(S(=O)(=O)O)ccc2c1,c1ccc2ccccc2c1,0,,included_representative,M_ec4bc4de3bd635f4,test
656,TOX139,c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34,,valid,c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34,c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34,c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34,0,,missing_label,,
657,TOX137,Nc1ccc(-c2ccc(N)cc2)cc1,1.0,valid,Nc1ccc(-c2ccc(N)cc2)cc1,Nc1ccc(-c2ccc(N)cc2)cc1,c1ccc(-c2ccccc2)cc1,0,,included_representative,M_900961b259ed72be,train
658,TOX12548,N#CC(CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1,,valid,N#CC(CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1,N#CC(CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1,c1ccc(CCC(Cn2cncn2)c2ccccc2)cc1,0,,missing_label,,
659,TOX131,[Ba+2],1.0,no_carbon_parent,,,,0,,no_carbon_parent,,
660,TOX135,c1ccccc1,,valid,c1ccccc1,c1ccccc1,c1ccccc1,0,,missing_label,,
661,TOX134,O=Cc1ccccc1,0.0,valid,O=Cc1ccccc1,O=Cc1ccccc1,c1ccccc1,0,,included_representative,M_8c15a1ca83578e93,train
662,TOX5849,C=CCCC,0.0,valid,C=CCCC,C=CCCC,__ACYCLIC__,0,,included_representative,M_8499c70302e71646,train
663,TOX21573,CCOC(=O)CP(=O)(OCC)OCC,0.0,valid,CCOC(=O)CP(=O)(OCC)OCC,CCOC(=O)CP(=O)(OCC)OCC,__ACYCLIC__,0,,included_representative,M_7efff1b14b8d9e54,train
664,TOX27868,CC(C)(c1ccccc1)c1ccccc1,,valid,CC(C)(c1ccccc1)c1ccccc1,CC(C)(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,,missing_label,,
665,TOX21575,O=C(O)COCC(=O)O,0.0,valid,O=C(O)COCC(=O)O,O=C(O)COCC(=O)O,__ACYCLIC__,0,,included_representative,M_715f503599d2ace0,train
666,TOX5840,Clc1ccc(C(Cl)(Cl)Cl)cc1Cl,,valid,Clc1ccc(C(Cl)(Cl)Cl)cc1Cl,Clc1ccc(C(Cl)(Cl)Cl)cc1Cl,c1ccccc1,0,,missing_label,,
667,TOX5846,CCCCC,,valid,CCCCC,CCCCC,__ACYCLIC__,0,,missing_label,,
668,TOX29385,N#CC(C#N)=C(C#N)C#N,,valid,N#CC(C#N)=C(C#N)C#N,N#CC(C#N)=C(C#N)C#N,__ACYCLIC__,0,,missing_label,,
669,TOX29384,C1CCC2=NCCCN2CC1,0.0,valid,C1CCC2=NCCCN2CC1,C1CCC2=NCCCN2CC1,C1CCC2=NCCCN2CC1,0,,included_representative,M_cd48717d1210bed4,train
670,TOX29387,O=C(O)c1c2ccccc2cc2ccccc12,0.0,valid,O=C(O)c1c2ccccc2cc2ccccc12,O=C(O)c1c2ccccc2cc2ccccc12,c1ccc2cc3ccccc3cc2c1,0,,included_representative,M_b28b4cedd6f6e4fb,train
671,TOX29386,O=C(CBr)c1ccccc1,0.0,valid,O=C(CBr)c1ccccc1,O=C(CBr)c1ccccc1,c1ccccc1,0,,included_representative,M_79b00c02f4b940ef,train
672,TOX2666,C[N+](C)(C)CC(=O)[O-],0.0,valid,C[N+](C)(C)CC(=O)[O-],C[N+](C)(C)CC(=O)[O-],__ACYCLIC__,0,,included_representative,M_cdf9a85ca5915222,train
673,TOX29380,Nc1nc(Cl)cc(Cl)n1,0.0,valid,Nc1nc(Cl)cc(Cl)n1,Nc1nc(Cl)cc(Cl)n1,c1cncnc1,0,,included_representative,M_b22b522de61c3f67,test
674,TOX29383,COc1ccc(C=O)cc1O,,valid,COc1ccc(C=O)cc1O,COc1ccc(C=O)cc1O,c1ccccc1,0,,missing_label,,
675,TOX29382,CCN(CC)CCNC(=O)c1ccc(N)cc1,0.0,valid,CCN(CC)CCNC(=O)c1ccc(N)cc1,CCN(CC)CCNC(=O)c1ccc(N)cc1,c1ccccc1,0,,included_representative,M_16fcd0a1e9ba9dc6,train
676,TOX29389,O=c1c(=O)c2cccc3cccc1c32,,valid,O=C1C(=O)c2cccc3cccc1c23,O=C1C(=O)c2cccc3cccc1c23,O=C1C(=O)c2cccc3cccc1c23,0,,missing_label,,
677,TOX29388,O=c1[nH][nH]c2ccccc12,0.0,valid,O=c1[nH][nH]c2ccccc12,O=c1[nH][nH]c2ccccc12,O=c1[nH][nH]c2ccccc12,0,,included_representative,M_02e516f5a6f36c57,calibration
678,TOX12591,CC1(C)C(=O)N(Cl)C(=O)N1Br,0.0,valid,CC1(C)C(=O)N(Cl)C(=O)N1Br,CC1(C)C(=O)N(Cl)C(=O)N1Br,O=C1CNC(=O)N1,0,,included_representative,M_d365ea3d05e796bb,test
679,TOX26768,O=C1C(I)=CC(=C(c2cc(I)c([O-])c(I)c2)c2ccccc2C(=O)[O-])C=C1I,1.0,valid,O=C1C(I)=CC(=C(c2cc(I)c(O)c(I)c2)c2ccccc2C(=O)O)C=C1I,O=C1C(I)=CC(=C(c2cc(I)c(O)c(I)c2)c2ccccc2C(=O)O)C=C1I,O=C1C=CC(=C(c2ccccc2)c2ccccc2)C=C1,0,,included_representative,M_4189ecbdc2c73e34,calibration
680,TOX3569,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,1.0,valid,CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1,CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1,O=c1[nH]cc(Cc2ccc(OCCNc3ccccn3)cc2)s1,0,,included_representative,M_64048eabf396d932,train
681,TOX5593,CNC(=O)N(c1ccccc1)c1ccccc1,0.0,valid,CNC(=O)N(c1ccccc1)c1ccccc1,CNC(=O)N(c1ccccc1)c1ccccc1,c1ccc(Nc2ccccc2)cc1,0,,included_representative,M_2fc7209f4cdc43d2,calibration
682,TOX5591,CN(CCO)CCO,,valid,CN(CCO)CCO,CN(CCO)CCO,__ACYCLIC__,0,,missing_label,,
683,TOX5590,CC1CCCC1,,valid,CC1CCCC1,CC1CCCC1,C1CCCC1,0,,missing_label,,
684,TOX5595,C=CC(=O)NCNC(=O)C=C,0.0,valid,C=CC(=O)NCNC(=O)C=C,C=CC(=O)NCNC(=O)C=C,__ACYCLIC__,0,,included_representative,M_67a34385622c0c26,train
685,TOX28844,C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1,0.0,valid,C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1,CC(CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1,O=C(N1CCCC1)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1,0,,included_representative,M_f7f3c707a39a6e78,train
686,TOX5599,N#CSCSC#N,,valid,N#CSCSC#N,N#CSCSC#N,__ACYCLIC__,0,,missing_label,,
687,TOX10189,Nc1ccccc1-c1ccccc1,0.0,valid,Nc1ccccc1-c1ccccc1,Nc1ccccc1-c1ccccc1,c1ccc(-c2ccccc2)cc1,0,,included_representative,M_ee277cabea2cd7dd,train
688,TOX17741,Cc1ccc(C(=O)c2ccccc2)cc1,0.0,valid,Cc1ccc(C(=O)c2ccccc2)cc1,Cc1ccc(C(=O)c2ccccc2)cc1,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_e165383ae143c8fc,test
689,TOX14997,CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC,1.0,valid,CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC,CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC,__ACYCLIC__,0,,included_representative,M_45c597abad2c019e,train
690,TOX1311,CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,1.0,valid,CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,c1ccccc1,0,,included_representative,M_1aa1ca021de45314,train
691,TOX3567,CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,0.0,valid,CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,O=C1OCC(c2ccccc2)=C1c1ccccc1,0,,included_representative,M_d6d8ed63edfab07d,train
692,TOX28843,CC[C@@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1,,valid,CC[C@@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1,CCC(O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,,missing_label,,
693,TOX6824,CCCCS,0.0,valid,CCCCS,CCCCS,__ACYCLIC__,0,,included_representative,M_d80727959931315b,train
694,TOX28842,CC[C@H](O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1,,valid,CC[C@H](O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1,CCC(O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,,missing_label,,
695,TOX25221,Brc1c(NC2=NCCN2)ccc2nccnc12,,valid,Brc1c(NC2=NCCN2)ccc2nccnc12,Brc1c(NC2=NCCN2)ccc2nccnc12,c1cnc2cc(NC3=NCCN3)ccc2n1,0,,missing_label,,
696,TOX14192,C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O,0.0,valid,C[C@]12C=CC3=C(CC=C4CC(=O)CCC43)[C@@H]1CC[C@@H]2O,CC12C=CC3=C(CC=C4CC(=O)CCC43)C1CCC2O,O=C1CCC2C(=CCC3=C2C=CC2CCCC32)C1,0,,included_representative,M_93164f61103d508d,test
697,TOX26713,C[S+](C)CCC(N)C(=O)O,0.0,valid,C[S+](C)CCC(N)C(=O)O,C[S+](C)CCC(N)C(=O)O,__ACYCLIC__,0,,included_representative,M_b8da512e84889281,train
698,TOX26712,NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N\OCC(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-],0.0,valid,NC(=O)OC[C@@H]1C(=NC(=O)C(NOCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,NC(=O)OCC1C(=NC(=O)C(NOCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,O=C(Cc1cscn1)N=C1CNC1=O,0,,included_representative,M_d2c5ea1cdadf4bed,test
699,TOX26243,Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1,0.0,valid,Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1,Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_de4af25b1ec0abd8,calibration
700,TOX26242,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,0.0,valid,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_19161b6398f88cce,test
701,TOX26245,CCCCCCOC(=O)c1cccnc1,0.0,valid,CCCCCCOC(=O)c1cccnc1,CCCCCCOC(=O)c1cccnc1,c1ccncc1,0,,included_representative,M_0e72649b9a0345e2,train
702,TOX26716,COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1,,valid,COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1,COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1,c1ccc(-c2conc2-c2ccccc2)cc1,0,,missing_label,,
703,TOX26247,C/C(=N\Cc1ccccc1)c1ccccc1O,0.0,valid,CC(=NCc1ccccc1)c1ccccc1O,CC(=NCc1ccccc1)c1ccccc1O,C(=NCc1ccccc1)c1ccccc1,0,,included_representative,M_4aff775f0c11e10f,test
704,TOX26246,CCCC(C)(COC(N)=O)COC(=O)NC1CC1,0.0,valid,CCCC(C)(COC(N)=O)COC(=O)NC1CC1,CCCC(C)(COC(N)=O)COC(=O)NC1CC1,C1CC1,0,,included_representative,M_c9a865c7ae67d09a,train
705,TOX26249,CN1C(=O)CN2CCc3ccccc3C2c2cc(Cl)ccc21,0.0,valid,CN1C(=O)CN2CCc3ccccc3C2c2cc(Cl)ccc21,CN1C(=O)CN2CCc3ccccc3C2c2cc(Cl)ccc21,O=C1CN2CCc3ccccc3C2c2ccccc2N1,0,,included_representative,M_a2105432c6e55c26,train
706,TOX1359,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0.0,valid,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,c1ccccc1,0,,included_representative,M_356aff16676a881c,train
707,TOX22007,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(O)CO,0.0,valid,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(O)CO,CCCCCCC(O)CC=CCCCCCCCC(=O)OCC(O)CO,__ACYCLIC__,0,,included_representative,M_e833643005ca8fe9,train
708,TOX22006,CCCCCCCC(=O)OCC(O)CO,0.0,valid,CCCCCCCC(=O)OCC(O)CO,CCCCCCCC(=O)OCC(O)CO,__ACYCLIC__,0,,included_representative,M_7a984a63405d44eb,train
709,TOX22005,CCCCCCCCCCCCCC(=O)OCC(O)CO,,valid,CCCCCCCCCCCCCC(=O)OCC(O)CO,CCCCCCCCCCCCCC(=O)OCC(O)CO,__ACYCLIC__,0,,missing_label,,
710,TOX1358,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,0.0,valid,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,O=C(NN1CCCCCC1)NS(=O)(=O)c1ccccc1,0,,included_representative,M_ab729505b74c0db8,train
711,TOX7997,C=CCN(CC=C)C(=O)C(Cl)Cl,0.0,valid,C=CCN(CC=C)C(=O)C(Cl)Cl,C=CCN(CC=C)C(=O)C(Cl)Cl,__ACYCLIC__,0,,included_representative,M_645c03b52bd89803,train
712,TOX7991,CCCCCCCCCCCCCCCCO,0.0,valid,CCCCCCCCCCCCCCCCO,CCCCCCCCCCCCCCCCO,__ACYCLIC__,0,,included_representative,M_c1136ae42dbd4374,train
713,TOX575,C=CCc1ccc(OC)cc1,0.0,valid,C=CCc1ccc(OC)cc1,C=CCc1ccc(OC)cc1,c1ccccc1,0,,included_representative,M_e19aaabc9d0157fb,train
714,TOX4183,C=CC(=O)OC,,valid,C=CC(=O)OC,C=CC(=O)OC,__ACYCLIC__,0,,missing_label,,
715,TOX10695,O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21,1.0,valid,O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21,O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21,O=C1c2ccccc2C(=O)c2ccccc21,0,,included_representative,M_efbf2a0765f356e5,test
716,TOX4077,C1CSCCS1,0.0,valid,C1CSCCS1,C1CSCCS1,C1CSCCS1,0,,included_representative,M_42745fb2fa4ceab3,train
717,TOX4072,CN(C)C(=O)C(c1ccccc1)c1ccccc1,0.0,valid,CN(C)C(=O)C(c1ccccc1)c1ccccc1,CN(C)C(=O)C(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_354bb116e465a321,calibration
718,TOX10698,OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O,0.0,valid,OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO,OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,C1CC2OCC1OC1CCC(CO1)OC1CCC(CO1)OC1CCC(CO1)OC1CCC(CO1)OC1CCC(CO1)O2,0,,included_representative,M_eb9db586b6a629ac,test
719,TOX9169,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC,,valid,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC,CCCCCCC(O)CC=CCCCCCCCC(=O)OC,__ACYCLIC__,0,,missing_label,,
720,TOX10432,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,0.0,valid,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,Nc1ncn(C2CC(O)C(CO)O2)c(=O)n1,O=c1ncncn1C1CCCO1,0,,included_representative,M_97df6318d37dbefe,train
721,TOX31528,COC(=O)c1ccc(NC(C)=O)cc1OC,,valid,COC(=O)c1ccc(NC(C)=O)cc1OC,COC(=O)c1ccc(NC(C)=O)cc1OC,c1ccccc1,0,,missing_label,,
722,TOX31529,COC(=O)c1cc(Cl)c(NC(C)=O)cc1OC,,valid,COC(=O)c1cc(Cl)c(NC(C)=O)cc1OC,COC(=O)c1cc(Cl)c(NC(C)=O)cc1OC,c1ccccc1,0,,missing_label,,
723,TOX31520,Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,,valid,Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,c1ccccc1,0,,missing_label,,
724,TOX31521,CCOC(=O)c1ccc(O)c(O)c1,,valid,CCOC(=O)c1ccc(O)c(O)c1,CCOC(=O)c1ccc(O)c(O)c1,c1ccccc1,0,,missing_label,,
725,TOX31522,OC1(c2ccc(Cl)cc2)CCNCC1,,valid,OC1(c2ccc(Cl)cc2)CCNCC1,OC1(c2ccc(Cl)cc2)CCNCC1,c1ccc(C2CCNCC2)cc1,0,,missing_label,,
726,TOX31523,Clc1ccccc1N1CCNCC1,,valid,Clc1ccccc1N1CCNCC1,Clc1ccccc1N1CCNCC1,c1ccc(N2CCNCC2)cc1,0,,missing_label,,
727,TOX31524,O=C(c1ccco1)N1CCNCC1,,valid,O=C(c1ccco1)N1CCNCC1,O=C(c1ccco1)N1CCNCC1,O=C(c1ccco1)N1CCNCC1,0,,missing_label,,
728,TOX31525,CC(=O)c1ccc(O)c(C(N)=O)c1,,valid,CC(=O)c1ccc(O)c(C(N)=O)c1,CC(=O)c1ccc(O)c(C(N)=O)c1,c1ccccc1,0,,missing_label,,
729,TOX31526,CCCC(=O)Nc1ccc(O)c(C(C)=O)c1,,valid,CCCC(=O)Nc1ccc(O)c(C(C)=O)c1,CCCC(=O)Nc1ccc(O)c(C(C)=O)c1,c1ccccc1,0,,missing_label,,
730,TOX31527,OC1(c2ccccc2)CCNCC1,,valid,OC1(c2ccccc2)CCNCC1,OC1(c2ccccc2)CCNCC1,c1ccc(C2CCNCC2)cc1,0,,missing_label,,
731,TOX20719,CC(=O)CC(=O)Nc1ccc(C)cc1C,,valid,CC(=O)CC(=O)Nc1ccc(C)cc1C,CC(=O)CC(=O)Nc1ccc(C)cc1C,c1ccccc1,0,,missing_label,,
732,TOX20718,COc1cc(Cl)c(OC)cc1N,0.0,valid,COc1cc(Cl)c(OC)cc1N,COc1cc(Cl)c(OC)cc1N,c1ccccc1,0,,included_representative,M_8642f121ab45c935,train
733,TOX20711,CCOC(=O)c1ccccc1C,0.0,valid,CCOC(=O)c1ccccc1C,CCOC(=O)c1ccccc1C,c1ccccc1,0,,included_representative,M_51f0f97fd95828a8,train
734,TOX20710,C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,,valid,C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,__ACYCLIC__,0,,missing_label,,
735,TOX20713,CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,,valid,CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,c1ccccc1,0,,missing_label,,
736,TOX20712,CC[Sn](Br)(CC)CC,1.0,unsupported_parent_element,,,,0,,unsupported_parent_element,,
737,TOX20715,C=CC(=O)OCCOc1ccccc1,,valid,C=CC(=O)OCCOc1ccccc1,C=CC(=O)OCCOc1ccccc1,c1ccccc1,0,,missing_label,,
738,TOX20714,Cc1cc(C)c(N)c(Cl)c1,0.0,valid,Cc1cc(C)c(N)c(Cl)c1,Cc1cc(C)c(N)c(Cl)c1,c1ccccc1,0,,included_representative,M_ca5d797ef70692b1,train
739,TOX20716,CCC(C)(C)C1CCC(O)CC1,0.0,valid,CCC(C)(C)C1CCC(O)CC1,CCC(C)(C)C1CCC(O)CC1,C1CCCCC1,0,,included_representative,M_b560dcb00caab482,calibration
740,TOX24878,CCCOC(=O)c1ccccc1,0.0,valid,CCCOC(=O)c1ccccc1,CCCOC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_dd2f6c7d28684932,train
741,TOX24879,CCC(CO)(CO)COCC(CC)(CO)CO,0.0,valid,CCC(CO)(CO)COCC(CC)(CO)CO,CCC(CO)(CO)COCC(CC)(CO)CO,__ACYCLIC__,0,,included_representative,M_8072a3dfa4d01268,train
742,TOX24658,N=C1NC(=N)c2ccccc21,,valid,N=C1N=C(N)c2ccccc21,N=C1N=C(N)c2ccccc21,N=C1N=Cc2ccccc21,0,,missing_label,,
743,TOX24870,C=C(C)C(=O)OCCCCOC(=O)C(=C)C,0.0,valid,C=C(C)C(=O)OCCCCOC(=O)C(=C)C,C=C(C)C(=O)OCCCCOC(=O)C(=C)C,__ACYCLIC__,0,,included_representative,M_d20b799c5b5eb6f8,train
744,TOX24655,CCCCCCCCCCCC(=O)N(CC)CC,0.0,valid,CCCCCCCCCCCC(=O)N(CC)CC,CCCCCCCCCCCC(=O)N(CC)CC,__ACYCLIC__,0,,included_representative,M_a46083e4ee90df79,train
745,TOX24656,N#CCCOCCOCCC#N,,valid,N#CCCOCCOCCC#N,N#CCCOCCOCCC#N,__ACYCLIC__,0,,missing_label,,
746,TOX24873,C=CC(=O)OCCCCCCCCCC,0.0,valid,C=CC(=O)OCCCCCCCCCC,C=CC(=O)OCCCCCCCCCC,__ACYCLIC__,0,,included_representative,M_2bc3683f55bd9480,train
747,TOX24650,Cc1ccc(N(CCO)CCO)cc1,0.0,valid,Cc1ccc(N(CCO)CCO)cc1,Cc1ccc(N(CCO)CCO)cc1,c1ccccc1,0,,included_representative,M_e63e7709eea0cc05,train
748,TOX24875,CN(C)CCN(C)CCO,0.0,valid,CN(C)CCN(C)CCO,CN(C)CCN(C)CCO,__ACYCLIC__,0,,included_representative,M_a31839a5777291a1,train
749,TOX24876,C(COCC1CO1)OCC1CO1,0.0,valid,C(COCC1CO1)OCC1CO1,C(COCC1CO1)OCC1CO1,C(COCC1CO1)OCC1CO1,0,,included_representative,M_2e0d4c9cd2077e66,calibration
750,TOX24877,CCC(=O)Nc1cccc(N)c1,0.0,valid,CCC(=O)Nc1cccc(N)c1,CCC(=O)Nc1cccc(N)c1,c1ccccc1,0,,included_representative,M_dc20a7a48cb3ea65,train
751,TOX6139,S=C(Nc1ccccc1)Nc1ccccc1,,valid,S=C(Nc1ccccc1)Nc1ccccc1,S=C(Nc1ccccc1)Nc1ccccc1,S=C(Nc1ccccc1)Nc1ccccc1,0,,missing_label,,
752,TOX28711,O=C(N[C@H]1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1,0.0,valid,O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1,O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1,O=C(NC1N=C(c2ccccc2)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1,0,,conflicting_identity_labels,,
753,TOX28710,CCOC(=O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(-c4cccc(CC(=O)OCC)c4)c3)ccc2O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c1,0.0,valid,CCOC(=O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(-c4cccc(CC(=O)OCC)c4)c3)ccc2O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c1,CCOC(=O)Cc1cccc(-c2cc(CCCCCCc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(-c4cccc(CC(=O)OCC)c4)c3)ccc2OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c1,c1ccc(-c2cc(CCCCCCc3ccc(OC4CCCCO4)c(-c4ccccc4)c3)ccc2OC2CCCCO2)cc1,0,,included_representative,M_ad25e6784ceb9d24,test
754,TOX28713,CCc1cc(S(=O)(=O)[O-])c2cc(C(C)C)cccc1-2,0.0,valid,CCc1cc(S(=O)(=O)O)c2cc(C(C)C)cccc1-2,CCc1cc(S(=O)(=O)O)c2cc(C(C)C)cccc1-2,c1ccc2cccc-2cc1,0,,included_representative,M_3221e44d4c83844a,test
755,TOX28712,O=C(N[C@@H]1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1,1.0,valid,O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1,O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1,O=C(NC1N=C(c2ccccc2)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1,0,,conflicting_identity_labels,,
756,TOX28715,CCC(C(=O)NC(=O)NC(C)=O)c1ccccc1,0.0,valid,CCC(C(=O)NC(=O)NC(C)=O)c1ccccc1,CCC(C(=O)NC(=O)NC(C)=O)c1ccccc1,c1ccccc1,0,,included_representative,M_a24b9377982343b2,train
757,TOX28714,O=C(O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1,0.0,valid,O=C(O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1,O=C(O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_afe5e67d3b34eea0,train
758,TOX28717,Nc1ccn(C2CO[C@H](CO)O2)c(=O)n1,0.0,valid,Nc1ccn(C2CO[C@H](CO)O2)c(=O)n1,Nc1ccn(C2COC(CO)O2)c(=O)n1,O=c1ncccn1C1COCO1,0,,included_representative,M_e30cd5758f6fc2bc,test
759,TOX28716,CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1,0.0,valid,CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1,CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1,c1ccc(-c2cc(N3CCNCC3)nc3c2CCCCCC3)cc1,0,,included_representative,M_e33f1d1a7dc248ef,test
760,TOX28719,CCOC(=O)OCC/C(SC(=O)OCC)=C(\C)N(C=O)Cc1cnc(C)nc1N,0.0,valid,CCOC(=O)OCC/C(SC(=O)OCC)=C(\C)N(C=O)Cc1cnc(C)nc1N,CCOC(=O)OCCC(SC(=O)OCC)=C(C)N(C=O)Cc1cnc(C)nc1N,c1cncnc1,0,,included_representative,M_829a4cb4468bf909,test
761,TOX27831,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,1.0,valid,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1,C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24,0,,included_representative,M_d37be8791e7583a7,train
762,TOX27830,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,,valid,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1,0,,missing_label,,
763,TOX27832,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,0.0,valid,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,C1=CC2CC1CC2C(CCN1CCCCC1)c1ccccc1,0,,included_representative,M_db4ef98e0cdd1357,calibration
764,TOX6228,CCOP(=O)(OCC)OCC,0.0,valid,CCOP(=O)(OCC)OCC,CCOP(=O)(OCC)OCC,__ACYCLIC__,0,,included_representative,M_b2e6f8808028fa24,train
765,TOX2027,Nc1ccc(F)cc1,,valid,Nc1ccc(F)cc1,Nc1ccc(F)cc1,c1ccccc1,0,,missing_label,,
766,TOX6137,Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O,1.0,valid,Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O,Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O,c1ccc(Sc2ccccc2)cc1,0,,included_representative,M_4372f7a7c206c91f,test
767,TOX2020,CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O,0.0,valid,CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O,CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O,O=c1cc[nH]c(=O)[nH]1,0,,included_representative,M_83b91ea22e0f72ca,calibration
768,TOX6220,CCOc1cc(OCC)c(C(C)=O)cc1OCC,,valid,CCOc1cc(OCC)c(C(C)=O)cc1OCC,CCOc1cc(OCC)c(C(C)=O)cc1OCC,c1ccccc1,0,,missing_label,,
769,TOX6223,CC(=O)OCCOCCOCCOC(C)=O,0.0,valid,CC(=O)OCCOCCOCCOC(C)=O,CC(=O)OCCOCCOCCOC(C)=O,__ACYCLIC__,0,,included_representative,M_e5d183c2c89e19e4,train
770,TOX9904,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,valid,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,__ACYCLIC__,0,,included_representative,M_8769c386a45189c5,train
771,TOX6132,Cn1cnc2c1c(=O)[nH]c(=O)n2C,0.0,valid,Cn1cnc2c1c(=O)[nH]c(=O)n2C,Cn1cnc2c1c(=O)[nH]c(=O)n2C,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,0,,included_representative,M_44a207722077852e,train
772,TOX5035,CCN(CC)c1ccc2c(C)cc(=O)oc2c1,,valid,CCN(CC)c1ccc2c(C)cc(=O)oc2c1,CCN(CC)c1ccc2c(C)cc(=O)oc2c1,O=c1ccc2ccccc2o1,0,,missing_label,,
773,TOX5037,CCN(CC)c1cccc(O)c1,,valid,CCN(CC)c1cccc(O)c1,CCN(CC)c1cccc(O)c1,c1ccccc1,0,,missing_label,,
774,TOX1135,Oc1ccc2ccccc2c1/N=N/c1ccccc1,1.0,valid,Oc1ccc2ccccc2c1N=Nc1ccccc1,Oc1ccc2ccccc2c1N=Nc1ccccc1,c1ccc(N=Nc2cccc3ccccc23)cc1,0,,included_representative,M_38e78c92cd542041,calibration
775,TOX1134,NC(=S)Nc1ccccc1,0.0,valid,NC(=S)Nc1ccccc1,NC(=S)Nc1ccccc1,c1ccccc1,0,,included_representative,M_c6b64b5a019a3981,train
776,TOX4457,Nc1c2ccccc2nc2ccccc12,1.0,valid,Nc1c2ccccc2nc2ccccc12,Nc1c2ccccc2nc2ccccc12,c1ccc2nc3ccccc3cc2c1,0,,included_representative,M_4b7a039b276c315b,calibration
777,TOX3701,CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1,0.0,valid,CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1,CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1,c1ccc(CC2CCCCC2)cc1,0,,included_representative,M_32120c6b0e2d7c89,test
778,TOX17515,CNP(=O)(OC)Oc1ccc(C(C)(C)C)cc1Cl,0.0,valid,CNP(=O)(OC)Oc1ccc(C(C)(C)C)cc1Cl,CNP(=O)(OC)Oc1ccc(C(C)(C)C)cc1Cl,c1ccccc1,0,,included_representative,M_c5cd699135f27184,train
779,TOX15,CC(=O)NNc1ccccc1,0.0,valid,CC(=O)NNc1ccccc1,CC(=O)NNc1ccccc1,c1ccccc1,0,,included_representative,M_4f8825d3fe972b98,train
780,TOX14,CC(=O)C1C(=O)C=C(C)OC1=O,0.0,valid,CC(=O)c1c(O)cc(C)oc1=O,CC(=O)c1c(O)cc(C)oc1=O,O=c1cccco1,0,,included_representative,M_a8d92e098fbbe0cc,test
781,TOX5895,Nc1ccc(Nc2ccccc2)cc1,0.0,valid,Nc1ccc(Nc2ccccc2)cc1,Nc1ccc(Nc2ccccc2)cc1,c1ccc(Nc2ccccc2)cc1,0,,included_representative,M_926ce497f4684fba,calibration
782,TOX2382,C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1,1.0,valid,CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1,CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1,[CH]=C(C(=C)c1ccccc1)c1ccccc1,0,,included_representative,M_ee527dc67c01bc72,train
783,TOX728,NNCCO,0.0,valid,NNCCO,NNCCO,__ACYCLIC__,0,,included_representative,M_388624d42a5a29bc,train
784,TOX18762,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1,0.0,valid,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1,c1ncc(C[n+]2ccsc2)cn1,0,,included_representative,M_21970e31a373f137,test
785,TOX721,CCOc1ccc(NC(=O)CC(C)O)cc1,0.0,valid,CCOc1ccc(NC(=O)CC(C)O)cc1,CCOc1ccc(NC(=O)CC(C)O)cc1,c1ccccc1,0,,included_representative,M_15737ded6bb706ac,train
786,TOX12459,CCOP(=S)(OCC)SCSCC,0.0,valid,CCOP(=S)(OCC)SCSCC,CCOP(=S)(OCC)SCSCC,__ACYCLIC__,0,,included_representative,M_f3e9d0872f22020b,train
787,TOX5100,C=CC(=O)OCCN(C)C,0.0,valid,C=CC(=O)OCCN(C)C,C=CC(=O)OCCN(C)C,__ACYCLIC__,0,,included_representative,M_0839204b1b9a5102,train
788,TOX4458,Nc1ccc2cc3ccccc3cc2c1,1.0,valid,Nc1ccc2cc3ccccc3cc2c1,Nc1ccc2cc3ccccc3cc2c1,c1ccc2cc3ccccc3cc2c1,0,,included_representative,M_71b7b84717404168,train
789,TOX25293,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,0.0,valid,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,c1ccc(Cn2ncc3ccccc32)cc1,0,,included_representative,M_0fbcc87ba67e0ae5,calibration
790,TOX25292,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,,valid,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,O=C(OC1CCCNC1)C(c1ccccc1)c1ccccc1,0,,missing_label,,
791,TOX25291,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,0.0,valid,CCCCc1c(O)n(-c2ccc(O)cc2)n(-c2ccccc2)c1=O,CCCCc1c(O)n(-c2ccc(O)cc2)n(-c2ccccc2)c1=O,O=c1ccn(-c2ccccc2)n1-c1ccccc1,0,,included_representative,M_f63b7de1e7f7a0d5,calibration
792,TOX4283,CCOCC(C)O,,valid,CCOCC(C)O,CCOCC(C)O,__ACYCLIC__,0,,missing_label,,
793,TOX25297,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,,valid,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,C1CNCNC1,0,,missing_label,,
794,TOX5102,CN(C)CCCN,0.0,valid,CN(C)CCCN,CN(C)CCCN,__ACYCLIC__,0,,included_representative,M_d52f1cf974c92ce3,train
795,TOX7175,O=C1CCCc2ccccc21,0.0,valid,O=C1CCCc2ccccc21,O=C1CCCc2ccccc21,O=C1CCCc2ccccc21,0,,included_representative,M_69c1480e0722ad89,train
796,TOX7174,OC1CCCc2ccccc21,0.0,valid,OC1CCCc2ccccc21,OC1CCCc2ccccc21,c1ccc2c(c1)CCCC2,0,,included_representative,M_18b04a84f021ef00,train
797,TOX4934,c1ccc(N=NNc2ccccc2)cc1,,valid,c1ccc(N=NNc2ccccc2)cc1,c1ccc(N=NNc2ccccc2)cc1,c1ccc(N=NNc2ccccc2)cc1,0,,missing_label,,
798,TOX12600,O=C(O)C1(C(=O)Nc2ccc(Cl)cc2Cl)CC1,,valid,O=C(O)C1(C(=O)Nc2ccc(Cl)cc2Cl)CC1,O=C(O)C1(C(=O)Nc2ccc(Cl)cc2Cl)CC1,O=C(Nc1ccccc1)C1CC1,0,,missing_label,,
799,TOX7178,COC(C)OC,,valid,COC(C)OC,COC(C)OC,__ACYCLIC__,0,,missing_label,,
800,TOX589,CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1,1.0,valid,CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1,CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_a4e47a389b288e9b,calibration
801,TOX859,CC(O)c1ccccc1,0.0,valid,CC(O)c1ccccc1,CC(O)c1ccccc1,c1ccccc1,0,,included_representative,M_edf995800a313e74,train
802,TOX3883,Clc1cccc(-c2cc(Cl)cc(Cl)c2)c1,,valid,Clc1cccc(-c2cc(Cl)cc(Cl)c2)c1,Clc1cccc(-c2cc(Cl)cc(Cl)c2)c1,c1ccc(-c2ccccc2)cc1,0,,missing_label,,
803,TOX3881,Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1,0.0,valid,Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1,Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1,c1ccc(-c2nnc(-c3ccccc3)nn2)cc1,0,,included_representative,M_9e2a72c973091205,calibration
804,TOX580,CCOc1ccc(NC(N)=O)cc1,0.0,valid,CCOc1ccc(NC(N)=O)cc1,CCOc1ccc(NC(N)=O)cc1,c1ccccc1,0,,included_representative,M_17f8044fff7f7c87,train
805,TOX581,CCOc1ccccc1C(N)=O,0.0,valid,CCOc1ccccc1C(N)=O,CCOc1ccccc1C(N)=O,c1ccccc1,0,,included_representative,M_56f9164c4a535d3a,train
806,TOX582,CCOc1ccc2c(c1)C(C)=CC(C)(C)N2,0.0,valid,CCOc1ccc2c(c1)C(C)=CC(C)(C)N2,CCOc1ccc2c(c1)C(C)=CC(C)(C)N2,C1=Cc2ccccc2NC1,0,,included_representative,M_a816274fbc7281ec,test
807,TOX583,C=CC(=O)OCC,0.0,valid,C=CC(=O)OCC,C=CC(=O)OCC,__ACYCLIC__,0,,included_representative,M_141f9b79545c0897,train
808,TOX856,CN1CCCC1=O,0.0,valid,CN1CCCC1=O,CN1CCCC1=O,O=C1CCCN1,0,,included_representative,M_c9459201e6c975ba,test
809,TOX857,CNc1ncnc2[nH]cnc12,1.0,valid,CNc1ncnc2[nH]cnc12,CNc1ncnc2[nH]cnc12,c1ncc2nc[nH]c2n1,0,,included_representative,M_12d21e14fd18b472,calibration
810,TOX3889,CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1,1.0,valid,CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1,CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1,c1ccc(Oc2cnc3ccccc3n2)cc1,0,,included_representative,M_ae8311a9cd4736bd,train
811,TOX855,COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1,0.0,valid,COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1,COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1,c1ccccc1,0,,included_representative,M_9ad4ef78c493cff9,train
812,TOX4855,COc1cc(N)ccc1C,0.0,valid,COc1cc(N)ccc1C,COc1cc(N)ccc1C,c1ccccc1,0,,included_representative,M_dac9fc34d91ab638,train
813,TOX1828,CC(=O)c1ccccc1,0.0,valid,CC(=O)c1ccccc1,CC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_7c59097771241e56,train
814,TOX1824,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,1.0,valid,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_5c02d47ce965bbdc,calibration
815,TOX1823,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],1.0,valid,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_5d55a31c125a9068,train
816,TOX1822,CC(C)N(CCO)C(C)C,,valid,CC(C)N(CCO)C(C)C,CC(C)N(CCO)C(C)C,__ACYCLIC__,0,,missing_label,,
817,TOX1821,CCC(C)=NO,0.0,valid,CCC(C)=NO,CCC(C)=NO,__ACYCLIC__,0,,included_representative,M_099f0ad2c0c6a444,train
818,TOX1820,CCC(=O)CC,0.0,valid,CCC(=O)CC,CCC(=O)CC,__ACYCLIC__,0,,included_representative,M_5c60918aba5fe746,train
819,TOX3089,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC,0.0,valid,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC,c1ccccc1,0,,included_representative,M_28dbdb4674859c13,train
820,TOX3088,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,,valid,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,OCC1OC(O)C(O)C(O)C1O,C1CCOCC1,0,,missing_label,M_a3dab45fca948729,calibration
821,TOX3085,CCCCc1ccc(C(=O)O)nc1,0.0,valid,CCCCc1ccc(C(=O)O)nc1,CCCCc1ccc(C(=O)O)nc1,c1ccncc1,0,,included_representative,M_8ab6e76bd740bd81,train
822,TOX28528,C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N,0.0,valid,C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N,CC(=C(CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N,C(=CSSCC1CCCO1)NCc1cncnc1,0,,included_representative,M_f4e302dcfa18db13,calibration
823,TOX8974,CCCC(C)CC,0.0,valid,CCCC(C)CC,CCCC(C)CC,__ACYCLIC__,0,,included_representative,M_8f7ef0467e270552,train
824,TOX12406,CCOP(=O)([O-])C(N)=O,,valid,CCOP(=O)(O)C(N)=O,CCOP(=O)(O)C(N)=O,__ACYCLIC__,0,,missing_label,,
825,TOX7506,O=C(Cl)c1cc(Cl)cc(Cl)c1,,valid,O=C(Cl)c1cc(Cl)cc(Cl)c1,O=C(Cl)c1cc(Cl)cc(Cl)c1,c1ccccc1,0,,missing_label,,
826,TOX7507,COC(=O)c1cccc(Cl)c1,0.0,valid,COC(=O)c1cccc(Cl)c1,COC(=O)c1cccc(Cl)c1,c1ccccc1,0,,included_representative,M_2f6b23b9ea82886f,train
827,TOX7504,C=C(C)C(=O)OCCN(C)C,0.0,valid,C=C(C)C(=O)OCCN(C)C,C=C(C)C(=O)OCCN(C)C,__ACYCLIC__,0,,included_representative,M_c56da1fccd5dc9d1,train
828,TOX7502,Cc1cc(=O)nc(C(C)C)[nH]1,0.0,valid,Cc1cc(=O)[nH]c(C(C)C)n1,Cc1cc(=O)[nH]c(C(C)C)n1,O=c1ccnc[nH]1,0,,included_representative,M_55901787251a5121,train
829,TOX7503,CC1(C)CC(N)CC(C)(CN)C1,0.0,valid,CC1(C)CC(N)CC(C)(CN)C1,CC1(C)CC(N)CC(C)(CN)C1,C1CCCCC1,0,,included_representative,M_bf3967386a926eaa,calibration
830,TOX7500,CCCOCCO,0.0,valid,CCCOCCO,CCCOCCO,__ACYCLIC__,0,,included_representative,M_01f44b1a14a095c5,train
831,TOX7509,COC(=O)CCS,0.0,valid,COC(=O)CCS,COC(=O)CCS,__ACYCLIC__,0,,included_representative,M_570e8560cd841137,train
832,TOX14855,CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,0.0,valid,CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,c1ccc(Oc2ccccn2)cc1,0,,included_representative,M_5f096d907a077445,test
833,TOX25671,CC(C)NCC(O)COc1ccccc1-n1cccc1,,valid,CC(C)NCC(O)COc1ccccc1-n1cccc1,CC(C)NCC(O)COc1ccccc1-n1cccc1,c1ccc(-n2cccc2)cc1,0,,missing_label,,
834,TOX26019,OC[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O,,valid,OC[C@H]1O[C@@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O,OCC1OC(n2cnc3c(=S)[nH]cnc32)C(O)C1O,S=c1[nH]cnc2c1ncn2C1CCCO1,0,,missing_label,,
835,TOX25670,CC1(C)CO[C@@H](CC(=O)O)CN1,,valid,CC1(C)CO[C@@H](CC(=O)O)CN1,CC1(C)COC(CC(=O)O)CN1,C1COCCN1,0,,missing_label,,
836,TOX26015,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N,0.0,valid,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N,NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1N,c1cn(C2CCCO2)cn1,0,,included_representative,M_7ab0686ba7936455,calibration
837,TOX26016,N=C(N)NN.N=C(N)NN,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
838,TOX26017,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,,valid,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,O=C(OCCc1ccccc1)c1ccccc1,0,,missing_label,,
839,TOX25673,CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12,0.0,valid,CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12,CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12,O=c1ccc2ccccc2[nH]1,0,,included_representative,M_24d8b3d9419f8d50,calibration
840,TOX21299,CCCCCCC1(C)CCC(=O)O1,,valid,CCCCCCC1(C)CCC(=O)O1,CCCCCCC1(C)CCC(=O)O1,O=C1CCCO1,0,,missing_label,,
841,TOX26013,OC[C@H]1OC(S[Au])[C@H](O)[C@@H](O)[C@@H]1O,0.0,valid,OC[C@H]1OC(S)[C@H](O)[C@@H](O)[C@@H]1O,OCC1OC(S)C(O)C(O)C1O,C1CCOCC1,1,,included_representative,M_6b36611c860bd65d,calibration
842,TOX27639,CCCCCCC#CC(=O)OC,0.0,valid,CCCCCCC#CC(=O)OC,CCCCCCC#CC(=O)OC,__ACYCLIC__,0,,included_representative,M_c3bce36fd6d6e045,train
843,TOX27637,CCCCCC/C=C/C(=O)OC,0.0,valid,CCCCCC/C=C/C(=O)OC,CCCCCCC=CC(=O)OC,__ACYCLIC__,0,,included_representative,M_6be107855468431e,train
844,TOX27636,CCCCCCCC(=O)OCCCCCC,0.0,valid,CCCCCCCC(=O)OCCCCCC,CCCCCCCC(=O)OCCCCCC,__ACYCLIC__,0,,included_representative,M_bf700d8859b32054,train
845,TOX27633,CCCCCCCC/C=C\CCCCCCCC(=O)OCC,0.0,valid,CCCCCCCC/C=C\CCCCCCCC(=O)OCC,CCCCCCCCC=CCCCCCCCC(=O)OCC,__ACYCLIC__,0,,included_representative,M_65b27c45acca684e,train
846,TOX27631,C/C=C/C=C/CO,0.0,valid,C/C=C/C=C/CO,CC=CC=CCO,__ACYCLIC__,0,,included_representative,M_b45fd577c86ca9b9,train
847,TOX25674,CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21,0.0,valid,CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21,CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21,O=C1Nc2cccnc2N(C(=O)CN2CCCCC2)c2ccccc21,0,,included_representative,M_fbd955820f0e4f91,test
848,TOX25677,CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1O,0.0,valid,CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1O,CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)C1O,O=C1CCCN1C1CCOc2ccccc21,0,,included_representative,M_a63e0d354254a6e9,train
849,TOX1644,O=C(O)CCCCCCC(=O)O,0.0,valid,O=C(O)CCCCCCC(=O)O,O=C(O)CCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_af74e5a092a84a04,train
850,TOX27362,CCOC(=O)[C@]1(c2ccccc2)Oc2ccccc2[C@@H]1N,,valid,CCOC(=O)[C@]1(c2ccccc2)Oc2ccccc2[C@@H]1N,CCOC(=O)C1(c2ccccc2)Oc2ccccc2C1N,c1ccc(C2Cc3ccccc3O2)cc1,0,,missing_label,,
851,TOX29320,CCCN1C=CN(C)C1,0.0,valid,CCCN1C=CN(C)C1,CCCN1C=CN(C)C1,C1=CNCN1,0,,included_representative,M_3b07f2b4f5ed1ed3,train
852,TOX21743,Cc1ccccc1/N=N/c1ccc(/N=N/c2c(O)ccc3ccccc23)c(C)c1,0.0,valid,Cc1ccccc1N=Nc1ccc(N=Nc2c(O)ccc3ccccc23)c(C)c1,Cc1ccccc1N=Nc1ccc(N=Nc2c(O)ccc3ccccc23)c(C)c1,c1ccc(N=Nc2ccc(N=Nc3cccc4ccccc34)cc2)cc1,0,,included_representative,M_cab9f58582ab17ec,test
853,TOX29314,CCCCCCCCCCCCCBr,,valid,CCCCCCCCCCCCCBr,CCCCCCCCCCCCCBr,__ACYCLIC__,0,,missing_label,,
854,TOX2842,Cc1ncsc1CCCl,0.0,valid,Cc1ncsc1CCCl,Cc1ncsc1CCCl,c1cscn1,0,,included_representative,M_dce251ab7a47fbe1,train
855,TOX2843,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1,,valid,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1,C(=C(c1ccccc1)c1ccccc1)c1ccccc1,0,,missing_label,,
856,TOX24670,Clc1cccc(Cl)c1N=C1NCCN1,0.0,valid,Clc1cccc(Cl)c1NC1=NCCN1,Clc1cccc(Cl)c1NC1=NCCN1,c1ccc(NC2=NCCN2)cc1,0,,included_representative,M_9d576fff2779f29b,calibration
857,TOX2847,CC1CCCC(C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0.0,valid,CC1CCCC(C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,CC1CCCC(C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,O=C(NN1CCCCC1)c1ccccc1,0,,included_representative,M_c74dc8a7fac979a4,train
858,TOX922,Nc1ccc2ccccc2c1S(=O)(=O)O,0.0,valid,Nc1ccc2ccccc2c1S(=O)(=O)O,Nc1ccc2ccccc2c1S(=O)(=O)O,c1ccc2ccccc2c1,0,,included_representative,M_680bee5ee6c9f3a9,test
859,TOX281,O=[N+]([O-])c1ccc(Cl)cc1,0.0,valid,O=[N+]([O-])c1ccc(Cl)cc1,O=[N+]([O-])c1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_a42924c1516909a0,train
860,TOX9755,CCCCOC(O)CC,0.0,valid,CCCCOC(O)CC,CCCCOC(O)CC,__ACYCLIC__,0,,included_representative,M_da6ba91bab4346e8,train
861,TOX6031,CCCCCCCCCCCCOS(=O)(=O)[O-],0.0,valid,CCCCCCCCCCCCOS(=O)(=O)O,CCCCCCCCCCCCOS(=O)(=O)O,__ACYCLIC__,0,,included_representative,M_d8c557d6cb72a83b,train
862,TOX6033,CCCCC(CC)COS(=O)(=O)[O-],0.0,valid,CCCCC(CC)COS(=O)(=O)O,CCCCC(CC)COS(=O)(=O)O,__ACYCLIC__,0,,included_representative,M_f9e10a0243003c0b,train
863,TOX20360,CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1,,valid,CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1,CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1,C1=NOC(c2ccccc2)(c2ccccc2)C1,0,,missing_label,,
864,TOX20362,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,1.0,valid,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,O=C(Nc1ccccc1)c1ccccc1,0,,included_representative,M_bb69b67fa1c8b867,test
865,TOX20363,CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1,1.0,valid,CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1,CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1Cl)n1cncn1,C(=Cn1cncn1)c1ccccc1,0,,included_representative,M_f4e7ff17ece17427,calibration
866,TOX5629,Cc1cc([N+](=O)[O-])ccc1N,0.0,valid,Cc1cc([N+](=O)[O-])ccc1N,Cc1cc([N+](=O)[O-])ccc1N,c1ccccc1,0,,included_representative,M_fb170f2d6e14a883,train
867,TOX5628,Cc1c(N)cccc1[N+](=O)[O-],0.0,valid,Cc1c(N)cccc1[N+](=O)[O-],Cc1c(N)cccc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_c4067126deb7ff4c,train
868,TOX2610,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1,,valid,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1,c1ccc(CCN2CCC(c3ccccc3)CC2)cc1,0,,missing_label,,
869,TOX2904,CCCCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1.0,valid,CCCCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC21C,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_11002ee5f67d8082,train
870,TOX2906,CC(C)(CO)[C@@H](O)C(=O)NCCCO,0.0,valid,CC(C)(CO)C(O)C(=O)NCCCO,CC(C)(CO)C(O)C(=O)NCCCO,__ACYCLIC__,0,,included_representative,M_b50c5c800ee5f728,train
871,TOX2901,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0.0,valid,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,CC(=O)OCC(=O)C1(O)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC21C,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_c70f3a54c817e900,train
872,TOX27413,C/C=C(\C)C(=O)OC/C=C(\C)CCC=C(C)C,0.0,valid,C/C=C(\C)C(=O)OC/C=C(\C)CCC=C(C)C,CC=C(C)C(=O)OCC=C(C)CCC=C(C)C,__ACYCLIC__,0,,included_representative,M_da7d9944aa56b352,train
873,TOX26908,N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,0.0,valid,NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_ffef55c55a8b82ff,train
874,TOX26909,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1,0.0,valid,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CSC12)c1csc(N)n1,N=C(C(=O)NC1C(=O)N2C=C(C[n+]3cccc4c3CCC4)CSC12)c1cscn1,0,,included_representative,M_30224b7775907712,calibration
875,TOX26906,CC/C(=C(/CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1,0.0,valid,CC/C(=C(/CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1,CCC(=C(CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1,C(=Cc1ccccc1)c1ccccc1,0,,included_representative,M_3008bb6367cf86df,train
876,TOX26904,CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1,0.0,valid,CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,CCN(CC)CCOC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1,O=C1CCC2C1CCC1C3CCCCC3=CCC21,0,,included_representative,M_dbb62ad033475183,calibration
877,TOX26902,COC(CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O,0.0,unsupported_parent_element,,,,1,,unsupported_parent_element,,
878,TOX27411,O=C(C=Cc1ccccc1)OCCCc1ccccc1,0.0,valid,O=C(C=Cc1ccccc1)OCCCc1ccccc1,O=C(C=Cc1ccccc1)OCCCc1ccccc1,O=C(C=Cc1ccccc1)OCCCc1ccccc1,0,,included_representative,M_81c5eb8f4e76e197,calibration
879,TOX27142,CC1=C(C=O)C(C)(C)CCC1,0.0,valid,CC1=C(C=O)C(C)(C)CCC1,CC1=C(C=O)C(C)(C)CCC1,C1=CCCCC1,0,,included_representative,M_388c1a75ce21c56d,calibration
880,TOX22218,CCCCCOC(=O)CCCC,0.0,valid,CCCCCOC(=O)CCCC,CCCCCOC(=O)CCCC,__ACYCLIC__,0,,included_representative,M_e8b98bcee3111257,train
881,TOX22219,CCCc1ccccc1,,valid,CCCc1ccccc1,CCCc1ccccc1,c1ccccc1,0,,missing_label,,
882,TOX27145,CC(C)=CC(=O)O,0.0,valid,CC(C)=CC(=O)O,CC(C)=CC(=O)O,__ACYCLIC__,0,,included_representative,M_252b3ca65ca7ccaa,train
883,TOX22215,CCCCCCCCC(=O)Cl,0.0,valid,CCCCCCCCC(=O)Cl,CCCCCCCCC(=O)Cl,__ACYCLIC__,0,,included_representative,M_4198c0dc67379382,train
884,TOX22210,CN1CCCC1,0.0,valid,CN1CCCC1,CN1CCCC1,C1CCNC1,0,,included_representative,M_6b7bd74471640e5c,calibration
885,TOX13314,N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1,,valid,N=C(N=C(N)NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1,N=C(N=C(N)NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1,N=C(N=CNCCCCCCN=CN=CNc1ccccc1)Nc1ccccc1,0,,missing_label,,
886,TOX25847,CC(=O)Nc1cc([As](=O)(O)O)ccc1O,0.0,unsupported_parent_element,,,,0,,unsupported_parent_element,,
887,TOX25845,CCCCCC(C)N.CCCCCC(C)N,,multiple_carbon_fragments,,,,0,,missing_label,,
888,TOX25843,OCc1ccccc1O,0.0,valid,OCc1ccccc1O,OCc1ccccc1O,c1ccccc1,0,,included_representative,M_229d25d81a710faa,train
889,TOX27414,CC=CC=CCOC(=O)C(C)C,0.0,valid,CC=CC=CCOC(=O)C(C)C,CC=CC=CCOC(=O)C(C)C,__ACYCLIC__,0,,included_representative,M_07ac60cdc4f3efc5,train
890,TOX25848,C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Nc1ccc2cc3ccc(N)cc3nc2c1,1.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
891,TOX25849,Oc1c(Br)cc(Br)c2cccnc12,0.0,valid,Oc1c(Br)cc(Br)c2cccnc12,Oc1c(Br)cc(Br)c2cccnc12,c1ccc2ncccc2c1,0,,included_representative,M_48f17b15b56055f1,train
892,TOX26942,CNCCCN1c2ccccc2CCc2ccccc21,,valid,CNCCCN1c2ccccc2CCc2ccccc21,CNCCCN1c2ccccc2CCc2ccccc21,c1ccc2c(c1)CCc1ccccc1N2,0,,missing_label,,
893,TOX14227,CCC(C)OC(=O)N1CCCCC1CCO,0.0,valid,CCC(C)OC(=O)N1CCCCC1CCO,CCC(C)OC(=O)N1CCCCC1CCO,C1CCNCC1,0,,included_representative,M_3cdfafe4b752b3d1,test
894,TOX20502,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,1.0,valid,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccc(CN2CCNCC2)cc1,0,,included_representative,M_b00b6dcc21c3bf4d,train
895,TOX14229,CCCCCC1CCC(=O)O1,0.0,valid,CCCCCC1CCC(=O)O1,CCCCCC1CCC(=O)O1,O=C1CCCO1,0,,included_representative,M_cec74ca4dd028d56,train
896,TOX27418,CC/C=C\CCOC(C)OCC,0.0,valid,CC/C=C\CCOC(C)OCC,CCC=CCCOC(C)OCC,__ACYCLIC__,0,,included_representative,M_81d309b0635c8704,train
897,TOX28948,CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N,0.0,valid,CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N,CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N,c1ccccc1,0,,included_representative,M_be298e8688bf4091,train
898,TOX28944,COC(=O)C(Cl)C(=O)OC,0.0,valid,COC(=O)C(Cl)C(=O)OC,COC(=O)C(Cl)C(=O)OC,__ACYCLIC__,0,,included_representative,M_9540acf930c99c9d,train
899,TOX28946,NCCC[C@H](N)C(=O)O,0.0,valid,NCCCC(N)C(=O)O,NCCCC(N)C(=O)O,__ACYCLIC__,0,,included_representative,M_6f01f86620ac902d,train
900,TOX3371,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-],,valid,COC(=O)C1=C(C)N=C(C)C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-],COC(=O)C1=C(C)N=C(C)C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-],C1=CC(c2ccccc2)CC=N1,0,,missing_label,,
901,TOX28941,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,,valid,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1,0,,missing_label,,
902,TOX28942,CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1,0.0,valid,CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1,CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1,c1ccccc1,0,,included_representative,M_ca6ded55867f2090,train
903,TOX28943,CC(N)Cc1ccc2c(c1)OCO2,0.0,valid,CC(N)Cc1ccc2c(c1)OCO2,CC(N)Cc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,,included_representative,M_ce5b501735b06517,test
904,TOX4687,CC(C)(C)c1ccc(O)c(O)c1,1.0,valid,CC(C)(C)c1ccc(O)c(O)c1,CC(C)(C)c1ccc(O)c(O)c1,c1ccccc1,0,,included_representative,M_e924e7104ed798fc,train
905,TOX4681,CC(C)(C)N,0.0,valid,CC(C)(C)N,CC(C)(C)N,__ACYCLIC__,0,,included_representative,M_d40c87c8ea09b47b,train
906,TOX4683,CCCCOC(=O)c1ccccc1N,,valid,CCCCOC(=O)c1ccccc1N,CCCCOC(=O)c1ccccc1N,c1ccccc1,0,,missing_label,,
907,TOX7344,O=C1CCCCCCCCCCCN1,0.0,valid,O=C1CCCCCCCCCCCN1,O=C1CCCCCCCCCCCN1,O=C1CCCCCCCCCCCN1,0,,included_representative,M_29fde42d9fb06971,calibration
908,TOX7345,c1ccc(B(c2ccccc2)c2ccccc2)cc1,1.0,valid,c1ccc(B(c2ccccc2)c2ccccc2)cc1,c1ccc(B(c2ccccc2)c2ccccc2)cc1,c1ccc(B(c2ccccc2)c2ccccc2)cc1,0,,included_representative,M_198bc885ca3dac35,test
909,TOX18686,Cc1cccc(C(=O)O)c1O,0.0,valid,Cc1cccc(C(=O)O)c1O,Cc1cccc(C(=O)O)c1O,c1ccccc1,0,,included_representative,M_7318e67798b781ea,train
910,TOX7341,NCCOCCO,0.0,valid,NCCOCCO,NCCOCCO,__ACYCLIC__,0,,included_representative,M_cb22b89b84cc58f8,train
911,TOX7342,[S-]c1ccccc1,0.0,valid,Sc1ccccc1,Sc1ccccc1,c1ccccc1,0,,included_representative,M_5bee75dfc4530c61,train
912,TOX7343,CC(C)(C)c1ccc(C=O)cc1,0.0,valid,CC(C)(C)c1ccc(C=O)cc1,CC(C)(C)c1ccc(C=O)cc1,c1ccccc1,0,,included_representative,M_38393e56ed623630,train
913,TOX3508,CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C,0.0,valid,CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C,CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C,c1ccc(C(=C2CC[NH2+]C2)c2ccccc2)cc1,0,,included_representative,M_9a1168b2756e18c4,train
914,TOX3502,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0.0,valid,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,CC(=O)OCC(=O)C1(O)CCC2C3CC=C4CC(=O)C=CC4(C)C3C(O)CC21C,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_19d001d72a7e3497,train
915,TOX3505,CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,,valid,CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,CC(C)(C)CC(=O)OCC(=O)C1(O)CCC2C3CC=C4CC(=O)C=CC4(C)C3C(O)CC21C,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,,missing_label,,
916,TOX4538,O=C1c2c(O)cccc2Cc2cccc(O)c21,0.0,valid,Oc1cccc2cc3cccc(O)c3c(O)c12,Oc1cccc2cc3cccc(O)c3c(O)c12,c1ccc2cc3ccccc3cc2c1,0,,conflicting_identity_labels,,
917,TOX4532,COc1ccc(N)cc1,0.0,valid,COc1ccc(N)cc1,COc1ccc(N)cc1,c1ccccc1,0,,included_representative,M_1065adf7e0da08be,train
918,TOX2279,CC(C)c1cccc(C(C)C)c1N,0.0,valid,CC(C)c1cccc(C(C)C)c1N,CC(C)c1cccc(C(C)C)c1N,c1ccccc1,0,,included_representative,M_ed7131937be57026,train
919,TOX24466,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O,,valid,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O,c1ccccc1,0,,missing_label,,
920,TOX24465,Nc1ccc(S(=O)(=O)O)c(N)c1,,valid,Nc1ccc(S(=O)(=O)O)c(N)c1,Nc1ccc(S(=O)(=O)O)c(N)c1,c1ccccc1,0,,missing_label,,
921,TOX21104,O=C(O)C1CCCN1,0.0,valid,O=C(O)C1CCCN1,O=C(O)C1CCCN1,C1CCNC1,0,,included_representative,M_089ab51f23001bb9,calibration
922,TOX17757,C=CCCCCCCCCC=O,0.0,valid,C=CCCCCCCCCC=O,C=CCCCCCCCCC=O,__ACYCLIC__,0,,included_representative,M_ba2834ce55b83469,train
923,TOX24462,CCO[Si](OCC)(OCC)c1ccccc1,0.0,valid,CCO[Si](OCC)(OCC)c1ccccc1,CCO[Si](OCC)(OCC)c1ccccc1,c1ccccc1,0,,included_representative,M_6f05d0e1039b6330,train
924,TOX17754,C=CCOc1nc(OCC=C)nc(OCC=C)n1,0.0,valid,C=CCOc1nc(OCC=C)nc(OCC=C)n1,C=CCOc1nc(OCC=C)nc(OCC=C)n1,c1ncncn1,0,,included_representative,M_f83a98098e1360b0,train
925,TOX24469,NCCOS(=O)(=O)O,0.0,valid,NCCOS(=O)(=O)O,NCCOS(=O)(=O)O,__ACYCLIC__,0,,included_representative,M_7012cabe0c6e35c2,train
926,TOX25598,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC,0.0,valid,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC,O=C(C1COc2ccccc2O1)N1CCN(c2ncc3ccccc3n2)CC1,0,,included_representative,M_443f2c577d032a34,calibration
927,TOX25594,Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1,0.0,valid,Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1,Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1,O=C(c1ccccc1)c1ccc[nH]1,0,,included_representative,M_bb6dae2852832aeb,calibration
928,TOX25595,CO[C@@]1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,,valid,CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,COC1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)COC21,O=C(Cc1ccccc1)NC1C(=O)N2C=C(CSc3nnn[nH]3)COC12,0,,missing_label,,
929,TOX25596,C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.O=C(O)c1cc(S(=O)(=O)O)ccc1O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
930,TOX25597,NC(CO)(CO)CO.O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
931,TOX25590,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21,0.0,valid,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,O=C1CC2SCC(CSc3nnn[nH]3)=CN12,0,,included_representative,M_cc3154f0a7924060,calibration
932,TOX25591,CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1,0.0,valid,CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1,CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1,c1ccccc1,0,,included_representative,M_d4ace981e20e6b9d,train
933,TOX445,CC(C)OC(=O)COc1ccc(Cl)cc1Cl,0.0,valid,CC(C)OC(=O)COc1ccc(Cl)cc1Cl,CC(C)OC(=O)COc1ccc(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_6377bb0a56ce5050,train
934,TOX444,CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl,0.0,valid,CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl,CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_3251b8aabe55928f,train
935,TOX447,O=S(=O)(Oc1ccc(Cl)cc1Cl)c1ccccc1,1.0,valid,O=S(=O)(Oc1ccc(Cl)cc1Cl)c1ccccc1,O=S(=O)(Oc1ccc(Cl)cc1Cl)c1ccccc1,O=S(=O)(Oc1ccccc1)c1ccccc1,0,,included_representative,M_5885c0b3220a3bba,train
936,TOX446,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,1.0,valid,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,c1ccccc1,0,,included_representative,M_dfe565d8b4d0475f,train
937,TOX441,CC(Oc1cc(Cl)ccc1Cl)C(=O)O,,valid,CC(Oc1cc(Cl)ccc1Cl)C(=O)O,CC(Oc1cc(Cl)ccc1Cl)C(=O)O,c1ccccc1,0,,missing_label,,
938,TOX440,CC(Oc1ccc(Cl)cc1Cl)C(=O)O,0.0,valid,CC(Oc1ccc(Cl)cc1Cl)C(=O)O,CC(Oc1ccc(Cl)cc1Cl)C(=O)O,c1ccccc1,0,,included_representative,M_1055486cf18e5722,train
939,TOX443,CCCCOC(=O)COc1ccc(Cl)cc1Cl,0.0,valid,CCCCOC(=O)COc1ccc(Cl)cc1Cl,CCCCOC(=O)COc1ccc(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_0ccf63c3129106f7,train
940,TOX442,O=C(O)COc1ccc(Cl)cc1Cl,0.0,valid,O=C(O)COc1ccc(Cl)cc1Cl,O=C(O)COc1ccc(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_d49a1a035d4ba740,train
941,TOX119,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12,,valid,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12,c1nc(Sc2cnc[nH]2)c2nc[nH]c2n1,0,,missing_label,,
942,TOX118,[N-]=[N+]=CC(=O)OC[C@H](N)C(=O)O,0.0,valid,[N-]=[N+]=CC(=O)OCC(N)C(=O)O,[N-]=[N+]=CC(=O)OCC(N)C(=O)O,__ACYCLIC__,0,,included_representative,M_e69b919f025233df,train
943,TOX449,COP(=O)(OC)OC=C(Cl)Cl,0.0,valid,COP(=O)(OC)OC=C(Cl)Cl,COP(=O)(OC)OC=C(Cl)Cl,__ACYCLIC__,0,,included_representative,M_7ac8e6c3c90f4359,train
944,TOX448,CC(Cl)CCl,0.0,valid,CC(Cl)CCl,CC(Cl)CCl,__ACYCLIC__,0,,included_representative,M_c699535c8a54a975,train
945,TOX23850,ClCCN1CCCC1,,valid,ClCCN1CCCC1,ClCCN1CCCC1,C1CCNC1,0,,missing_label,,
946,TOX13447,CC(C)N(C)C,,valid,CC(C)N(C)C,CC(C)N(C)C,__ACYCLIC__,0,,missing_label,,
947,TOX13445,CN(C)CCCNCCCN,0.0,valid,CN(C)CCCNCCCN,CN(C)CCCNCCCN,__ACYCLIC__,0,,included_representative,M_71d6006455e0dca2,train
948,TOX29300,CCn1cc[n+](C)c1,0.0,valid,CCn1cc[n+](C)c1,CCn1cc[n+](C)c1,c1c[nH+]c[nH]1,0,,included_representative,M_cab4c838e652d9a1,test
949,TOX25905,CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,,valid,CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC12C,O=C1C=CC2C(=CCC3C2CCC2C3CC3OC4(CCCC4)OC32)C1,0,,missing_label,,
950,TOX25452,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,,valid,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,c1ccc(CCC(Cn2ccnc2)Sc2ccccc2)cc1,0,,missing_label,,
951,TOX5825,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,,valid,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,c1ccc(Cc2nccc3ccccc23)cc1,0,,missing_label,,
952,TOX5824,Cl[Pd]Cl,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
953,TOX28150,Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1.Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
954,TOX9282,CC(C)CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,1.0,valid,CC(C)CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,CC(C)CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_663a1f4641730803,calibration
955,TOX22459,CCCCCCCCCCCCCC[n+]1ccccc1,1.0,valid,CCCCCCCCCCCCCC[n+]1ccccc1,CCCCCCCCCCCCCC[n+]1ccccc1,c1cc[nH+]cc1,0,,included_representative,M_b28705748bb84366,train
956,TOX25330,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2,,valid,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2,COc1c(OC2OC(CO)C(O)C(O)C2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2,O=c1cccc2c(c1)CCCc1cc(OC3CCCCO3)ccc1-2,0,,missing_label,,
957,TOX22451,Clc1sc(Cl)c(Cl)c1Cl,0.0,valid,Clc1sc(Cl)c(Cl)c1Cl,Clc1sc(Cl)c(Cl)c1Cl,c1ccsc1,0,,included_representative,M_6aa052f2cebc0952,test
958,TOX25332,OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,,valid,OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1,C(CCN1CCNCC1)=C1c2ccccc2Sc2ccccc21,0,,missing_label,,
959,TOX4991,ClC=CCl,0.0,valid,ClC=CCl,ClC=CCl,__ACYCLIC__,0,,included_representative,M_6d500446d042091b,train
960,TOX4993,O=c1[nH]c(=O)n(Cl)c(=O)n1Cl,0.0,valid,O=c1[nH]c(=O)n(Cl)c(=O)n1Cl,O=c1[nH]c(=O)n(Cl)c(=O)n1Cl,O=c1[nH]c(=O)[nH]c(=O)[nH]1,0,,included_representative,M_d4a73c43e83a7866,test
961,TOX4994,O=c1[n-]c(=O)n(Cl)c(=O)n1Cl,0.0,valid,O=c1[nH]c(=O)n(Cl)c(=O)n1Cl,O=c1[nH]c(=O)n(Cl)c(=O)n1Cl,O=c1[nH]c(=O)[nH]c(=O)[nH]1,0,,consistent_duplicate_collapsed,M_d4a73c43e83a7866,test
962,TOX4997,O=[N+]([O-])c1cccc(Cl)c1Cl,0.0,valid,O=[N+]([O-])c1cccc(Cl)c1Cl,O=[N+]([O-])c1cccc(Cl)c1Cl,c1ccccc1,0,,included_representative,M_d834484f4933d58e,train
963,TOX4998,O=[N+]([O-])c1ccc(Cl)cc1Cl,0.0,valid,O=[N+]([O-])c1ccc(Cl)cc1Cl,O=[N+]([O-])c1ccc(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_e449b0845fe8ce4c,train
964,TOX4999,O=[N+]([O-])c1ccc(Cl)c(Cl)c1,0.0,valid,O=[N+]([O-])c1ccc(Cl)c(Cl)c1,O=[N+]([O-])c1ccc(Cl)c(Cl)c1,c1ccccc1,0,,included_representative,M_ea5e6c7ce74bdd23,train
965,TOX16489,C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@@H]21,,valid,C[C@@H]1C=C2CC(=O)CCC2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12,CC1C=C2CC(=O)CCC2C2CCC3(C)C(CCC3(C)O)C12,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,missing_label,,
966,TOX15592,CCCCCCCC/C=C/CCCOC(C)=O,0.0,valid,CCCCCCCC/C=C/CCCOC(C)=O,CCCCCCCCC=CCCCOC(C)=O,__ACYCLIC__,0,,included_representative,M_a46fabb65ddb41fe,train
967,TOX26739,NCCNC(=O)c1ccc(Cl)cn1,0.0,valid,NCCNC(=O)c1ccc(Cl)cn1,NCCNC(=O)c1ccc(Cl)cn1,c1ccncc1,0,,included_representative,M_c8b1ac4fe1ecefa0,train
968,TOX26738,O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21,,valid,O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21,O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21,O=C(Nc1nc(-c2ccccc2)cs1)c1cc2ccccc2[nH]1,0,,missing_label,,
969,TOX26730,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CS[C@H]12)c1csc(N)n1,0.0,valid,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CSC12)c1csc(N)n1,N=C(C(=O)NC1C(=O)N2C=C(CSc3nccs3)CSC12)c1cscn1,0,,included_representative,M_171320021f7855d3,calibration
970,TOX26733,CCN(CC)CCOC(=O)c1cccnc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
971,TOX26732,O=S(=O)([O-])CCCS(=O)(=O)[O-],0.0,valid,O=S(=O)(O)CCCS(=O)(=O)O,O=S(=O)(O)CCCS(=O)(=O)O,__ACYCLIC__,0,,included_representative,M_1e95a46f8d14092e,train
972,TOX26734,Nc1c2c(nc3c1CCC3)CCCC2,0.0,valid,Nc1c2c(nc3c1CCC3)CCCC2,Nc1c2c(nc3c1CCC3)CCCC2,c1c2c(nc3c1CCC3)CCCC2,0,,included_representative,M_db19fb59dfbee5a5,test
973,TOX26736,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,0.0,valid,CC(C)CC(NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(N)=O,CC(C)CC(NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(N)=O,O=C(CNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)NCC(=O)N1CCCC1,0,,included_representative,M_aa4b91bf50abedf9,calibration
974,TOX26227,O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O,1.0,valid,O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O,O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O,O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccccc1,0,,included_representative,M_3ffb8286b6890982,calibration
975,TOX26226,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,,valid,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(NN=Cc1ccco1)c1ccccc1,0,,missing_label,,
976,TOX26225,O=S(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O,,valid,[O-][S+](c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O,[O-][S+](c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O,c1ccc([SH+]c2ccccc2)cc1,0,,missing_label,,
977,TOX26224,OC[C@H]1O[C@H](O[C@@]2(CO)O[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,valid,OC[C@H]1O[C@H](O[C@@]2(CO)O[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,OCC1OC(OC2(CO)OC(O)C(O)C2O)C(O)C(O)C1O,C1CCC(OC2CCCO2)OC1,0,,included_representative,M_4fa2f4f678d01cdf,test
978,TOX26223,CCOc1ccc(N=Nc2ccc(N)cc2N)cc1,1.0,valid,CCOc1ccc(N=Nc2ccc(N)cc2N)cc1,CCOc1ccc(N=Nc2ccc(N)cc2N)cc1,c1ccc(N=Nc2ccccc2)cc1,0,,included_representative,M_2adc6d1ebee1b302,test
979,TOX26222,c1ccc(OCc2ccc(CCCN3CCOCC3)cc2)cc1,0.0,valid,c1ccc(OCc2ccc(CCCN3CCOCC3)cc2)cc1,c1ccc(OCc2ccc(CCCN3CCOCC3)cc2)cc1,c1ccc(OCc2ccc(CCCN3CCOCC3)cc2)cc1,0,,included_representative,M_f0d253564d8654c3,calibration
980,TOX26221,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12,0.0,valid,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12,O=c1ccc2ccccc2o1,0,,included_representative,M_c8b0fd24e3e9e489,test
981,TOX26220,CC(NNC(=O)c1ccccc1)c1ccccc1,1.0,valid,CC(NNC(=O)c1ccccc1)c1ccccc1,CC(NNC(=O)c1ccccc1)c1ccccc1,O=C(NNCc1ccccc1)c1ccccc1,0,,included_representative,M_ba03d68585f2b81f,train
982,TOX26229,CC(=O)Nc1ccc(OCCOCCOc2ccc(NC(C)=O)cc2)cc1,0.0,valid,CC(=O)Nc1ccc(OCCOCCOc2ccc(NC(C)=O)cc2)cc1,CC(=O)Nc1ccc(OCCOCCOc2ccc(NC(C)=O)cc2)cc1,c1ccc(OCCOCCOc2ccccc2)cc1,0,,included_representative,M_165109c47745ff49,calibration
983,TOX26228,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,,valid,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,O=C1c2ccccc2C(=O)C1c1ccccc1,0,,missing_label,,
984,TOX4337,CCN(CC)C(=O)SCc1ccc(Cl)cc1,,valid,CCN(CC)C(=O)SCc1ccc(Cl)cc1,CCN(CC)C(=O)SCc1ccc(Cl)cc1,c1ccccc1,0,,missing_label,,
985,TOX4331,[TlH2+],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
986,TOX2445,Oc1ccc(Cc2ccc(O)cc2)cc1,1.0,valid,Oc1ccc(Cc2ccc(O)cc2)cc1,Oc1ccc(Cc2ccc(O)cc2)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_015ee56358d80b06,calibration
987,TOX4338,COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.0,valid,COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,c1ccccc1,0,,included_representative,M_97ff7cd2bef19819,train
988,TOX5326,[Fe+2].c1cc[cH-]c1.c1cc[cH-]c1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
989,TOX7978,CC(C)(C)c1cc(CCC(=O)NN)cc(C(C)(C)C)c1O,,valid,CC(C)(C)c1cc(CCC(=O)NN)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(CCC(=O)NN)cc(C(C)(C)C)c1O,c1ccccc1,0,,missing_label,,
990,TOX7975,C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC,0.0,valid,C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC,C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC,__ACYCLIC__,0,,included_representative,M_dbaf1c8c29f4ab93,train
991,TOX7974,CC(=O)OC1CCC(C(C)(C)C)CC1,,valid,CC(=O)OC1CCC(C(C)(C)C)CC1,CC(=O)OC1CCC(C(C)(C)C)CC1,C1CCCCC1,0,,missing_label,,
992,TOX7970,CC(C)(O)CCCC1=CCC(C=O)CC1,,valid,CC(C)(O)CCCC1=CCC(C=O)CC1,CC(C)(O)CCCC1=CCC(C=O)CC1,C1=CCCCC1,0,,missing_label,,
993,TOX511,Cc1cc(-c2ccc(N)c(C)c2)ccc1N,0.0,valid,Cc1cc(-c2ccc(N)c(C)c2)ccc1N,Cc1cc(-c2ccc(N)c(C)c2)ccc1N,c1ccc(-c2ccccc2)cc1,0,,included_representative,M_423f782a40710c6f,train
994,TOX4051,CC(C)OP(C)(=O)OC(C)C,0.0,valid,CC(C)OP(C)(=O)OC(C)C,CC(C)OP(C)(=O)OC(C)C,__ACYCLIC__,0,,included_representative,M_c2d0c2bea50dd620,train
995,TOX5328,O=C1OC2(c3ccc([O-])cc3Oc3cc([O-])ccc32)c2ccccc21,,valid,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,O=C1OC2(c3ccccc3Oc3ccccc32)c2ccccc21,0,,missing_label,M_f1d70d9736714e7c,test
996,TOX4052,CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.0,valid,CC1=C(C)S(=O)(=O)CCS1(=O)=O,CC1=C(C)S(=O)(=O)CCS1(=O)=O,O=S1(=O)C=CS(=O)(=O)CC1,0,,included_representative,M_55fea472d5725b5f,test
997,TOX4055,COS(=O)(=O)OC,0.0,valid,COS(=O)(=O)OC,COS(=O)(=O)OC,__ACYCLIC__,0,,included_representative,M_b93d861f01a655cb,train
998,TOX7163,CNC,0.0,valid,CNC,CNC,__ACYCLIC__,0,,included_representative,M_047aaa859de4a39a,train
999,TOX27178,CCCCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC,0.0,valid,CCCCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC,CCCCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC,__ACYCLIC__,0,,included_representative,M_69becfce5aebc7dc,train
1000,TOX27179,CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C,0.0,valid,CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C,CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C,__ACYCLIC__,0,,included_representative,M_15905af1f2e48e66,train
1001,TOX27173,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-],0.0,valid,CC(C)(CO)C(O)C(=O)NCCC(=O)O,CC(C)(CO)C(O)C(=O)NCCC(=O)O,__ACYCLIC__,0,,included_representative,M_ea40e5ade297aaed,train
1002,TOX27174,CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC,0.0,valid,CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC,CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC,c1ccccc1,0,,included_representative,M_d99c7b90596ef616,train
1003,TOX27176,C1=CCC(c2ccccc2)CC1,0.0,valid,C1=CCC(c2ccccc2)CC1,C1=CCC(c2ccccc2)CC1,C1=CCC(c2ccccc2)CC1,0,,included_representative,M_32a1baf12d631c9a,calibration
1004,TOX27177,Cc1ccc(-c2ccccc2)cc1,0.0,valid,Cc1ccc(-c2ccccc2)cc1,Cc1ccc(-c2ccccc2)cc1,c1ccc(-c2ccccc2)cc1,0,,included_representative,M_da82b0828f9fbefb,train
1005,TOX31508,COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1,,valid,COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1,COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1,O=C(NCc1ccc(OCCc2coc(-c3ccccc3)n2)cc1)Oc1ccccc1,0,,missing_label,,
1006,TOX9289,CCC12COCN1COC2,0.0,valid,CCC12COCN1COC2,CCC12COCN1COC2,C1OCN2COCC12,0,,included_representative,M_a8244e53707c3020,test
1007,TOX31507,COC(=O)c1cc(S(N)(=O)=O)ccc1OC,,valid,COC(=O)c1cc(S(N)(=O)=O)ccc1OC,COC(=O)c1cc(S(N)(=O)=O)ccc1OC,c1ccccc1,0,,missing_label,,
1008,TOX31504,CC1COC2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12,,valid,CC1COC2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12,CC1COC2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12,O=C1CN2CCOC2(c2ccccc2)c2ccccc2N1,0,,missing_label,,
1009,TOX31505,CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O,,valid,CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O,CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O,__ACYCLIC__,0,,missing_label,,
1010,TOX31502,COC(=O)Nc1nc2cc(C(=O)C3CC3)ccc2[nH]1,,valid,COC(=O)Nc1nc2cc(C(=O)C3CC3)ccc2[nH]1,COC(=O)Nc1nc2cc(C(=O)C3CC3)ccc2[nH]1,O=C(c1ccc2[nH]cnc2c1)C1CC1,0,,missing_label,,
1011,TOX31503,O=C1Nc2cc(Cl)ccc2Oc2ccccc21,,valid,O=C1Nc2cc(Cl)ccc2Oc2ccccc21,O=C1Nc2cc(Cl)ccc2Oc2ccccc21,O=C1Nc2ccccc2Oc2ccccc21,0,,missing_label,,
1012,TOX31500,Nc1c(I)cc(I)c(C(=O)N(CCC(=O)O)c2ccccc2)c1I,,valid,Nc1c(I)cc(I)c(C(=O)N(CCC(=O)O)c2ccccc2)c1I,Nc1c(I)cc(I)c(C(=O)N(CCC(=O)O)c2ccccc2)c1I,O=C(Nc1ccccc1)c1ccccc1,0,,missing_label,,
1013,TOX31501,CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1,,valid,CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1,CNC(=O)c1cnn(-c2nc(N)c3ncn(C4OC(CO)C(O)C4O)c3n2)c1,c1cnn(-c2ncc3ncn(C4CCCO4)c3n2)c1,0,,missing_label,,
1014,TOX20776,O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12,,valid,O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12,O=c1cc(-c2ccccc2)oc2ccccc12,0,,missing_label,,
1015,TOX20770,CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1,1.0,valid,CC=C(c1ccc(O)cc1)C(CC)c1ccc(O)cc1,CC=C(c1ccc(O)cc1)C(CC)c1ccc(O)cc1,[CH]=C(Cc1ccccc1)c1ccccc1,0,,included_representative,M_b2a1707fafb1e243,train
1016,TOX28553,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,0.0,valid,CC(C)c1nc(CN(C)C(=O)NC(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,O=C(CNC(=O)NCc1cscn1)NC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1,0,,included_representative,M_47e59459eb3fe068,train
1017,TOX28552,CCCCOC(=O)C(=O)Nc1cccc(-c2nnn[nH]2)c1,0.0,valid,CCCCOC(=O)C(=O)Nc1cccc(-c2nn[nH]n2)c1,CCCCOC(=O)C(=O)Nc1cccc(-c2nn[nH]n2)c1,c1ccc(-c2nn[nH]n2)cc1,0,,included_representative,M_073982c8628be675,train
1018,TOX28883,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,1.0,valid,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,O=C(Nc1ccc(OCCN2CCOCC2)c2ccccc12)Nc1ccnn1-c1ccccc1,0,,included_representative,M_91ebfd820740c2dc,calibration
1019,TOX28550,O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.[Zn+2],0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
1020,TOX28885,CC(=O)NC(CCC(N)=O)C(=O)O,0.0,valid,CC(=O)NC(CCC(N)=O)C(=O)O,CC(=O)NC(CCC(N)=O)C(=O)O,__ACYCLIC__,0,,included_representative,M_0340122706e40b45,train
1021,TOX28556,CCC(CN)CC(C)CCNCC(O)CNCC(C)CC(CC)CN,0.0,valid,CCC(CN)CC(C)CCNCC(O)CNCC(C)CC(CC)CN,CCC(CN)CC(C)CCNCC(O)CNCC(C)CC(CC)CN,__ACYCLIC__,0,,included_representative,M_a80298a193bf2c0b,train
1022,TOX24858,c1ccc(-c2nnn[nH]2)cc1,0.0,valid,c1ccc(-c2nn[nH]n2)cc1,c1ccc(-c2nn[nH]n2)cc1,c1ccc(-c2nn[nH]n2)cc1,0,,included_representative,M_2de1f5dbcf14b7ad,train
1023,TOX21827,O=C(Nc1ccc(Cl)c(Cl)c1)C1CC1,,valid,O=C(Nc1ccc(Cl)c(Cl)c1)C1CC1,O=C(Nc1ccc(Cl)c(Cl)c1)C1CC1,O=C(Nc1ccccc1)C1CC1,0,,missing_label,,
1024,TOX28889,OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,valid,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,C1CCC(OC2CCC(OC3CCCOC3)OC2)OC1,0,,included_representative,M_a25de604941683c9,calibration
1025,TOX28888,O=P([O-])([O-])OC(CO)CO,0.0,valid,O=P(O)(O)OC(CO)CO,O=P(O)(O)OC(CO)CO,__ACYCLIC__,0,,included_representative,M_a1fb3ff24aaa7cab,train
1026,TOX28559,COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC,0.0,valid,COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC,COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC,c1ccc(CCNCCCOc2ccccc2)cc1,0,,included_representative,M_c26b44d53faff8e4,calibration
1027,TOX24679,CCCCCCCCP(=O)(O)O,0.0,valid,CCCCCCCCP(=O)(O)O,CCCCCCCCP(=O)(O)O,__ACYCLIC__,0,,included_representative,M_80bddffdac2c48b2,train
1028,TOX24852,c1cc(CCCc2ccncc2)ccn1,0.0,valid,c1cc(CCCc2ccncc2)ccn1,c1cc(CCCc2ccncc2)ccn1,c1cc(CCCc2ccncc2)ccn1,0,,included_representative,M_a64ea7f70834dd08,calibration
1029,TOX24851,C=CC(=O)OCC(O)COc1ccccc1,,valid,C=CC(=O)OCC(O)COc1ccccc1,C=CC(=O)OCC(O)COc1ccccc1,c1ccccc1,0,,missing_label,,
1030,TOX31641,C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCCC1,,valid,C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCCC1)CC(=O)CC4,CC12CCC3C4=C(CCC3C1CCC2OC(=O)CCC1CCCCC1)CC(=O)CC4,O=C1CCC2=C(CCC3C2CCC2C(OC(=O)CCC4CCCCC4)CCC23)C1,0,,missing_label,,
1031,TOX31640,CC(C(O)c1ccccc1)N(C)C/C=C/c1ccccc1,,valid,CC(C(O)c1ccccc1)N(C)C/C=C/c1ccccc1,CC(C(O)c1ccccc1)N(C)CC=Cc1ccccc1,C(=Cc1ccccc1)CNCCc1ccccc1,0,,missing_label,,
1032,TOX31643,Clc1ccc2c(c1)Nc1ccccc1S2,,valid,Clc1ccc2c(c1)Nc1ccccc1S2,Clc1ccc2c(c1)Nc1ccccc1S2,c1ccc2c(c1)Nc1ccccc1S2,0,,missing_label,,
1033,TOX31642,Cc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1CCC3C,,valid,Cc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1CCC3C,Cc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1CCC3C,O=c1ccn2c3c(cccc13)CCC2,0,,missing_label,,
1034,TOX31645,COCCOCC(OC)OC,,valid,COCCOCC(OC)OC,COCCOCC(OC)OC,__ACYCLIC__,0,,missing_label,,
1035,TOX31644,c1ccc(N2CCNCC2)cc1,,valid,c1ccc(N2CCNCC2)cc1,c1ccc(N2CCNCC2)cc1,c1ccc(N2CCNCC2)cc1,0,,missing_label,,
1036,TOX31646,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@@H]32)C1,,valid,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(C)=O)=CC[C@@H]32)C1,CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)=O)=CCC32)C1,C1=CC2CCC3C4CCCCC4=CCC3C2C1,0,,missing_label,,
1037,TOX28777,CN(C)C(=O)CNC(=O)Cc1ccccc1,0.0,valid,CN(C)C(=O)CNC(=O)Cc1ccccc1,CN(C)C(=O)CNC(=O)Cc1ccccc1,c1ccccc1,0,,included_representative,M_84f6e4a71889fc90,train
1038,TOX28776,CCOC(=O)c1ccc(NC(=O)CN2CCCCC2)cc1,0.0,valid,CCOC(=O)c1ccc(NC(=O)CN2CCCCC2)cc1,CCOC(=O)c1ccc(NC(=O)CN2CCCCC2)cc1,O=C(CN1CCCCC1)Nc1ccccc1,0,,included_representative,M_7058b38914840efd,test
1039,TOX28775,CC(C(O)c1ccccc1)N(C)CCOC(c1ccccc1)c1ccccc1,,valid,CC(C(O)c1ccccc1)N(C)CCOC(c1ccccc1)c1ccccc1,CC(C(O)c1ccccc1)N(C)CCOC(c1ccccc1)c1ccccc1,c1ccc(CCNCCOC(c2ccccc2)c2ccccc2)cc1,0,,missing_label,,
1040,TOX28774,CC(=O)O[C@@H]1C(=O)O[C@H]2[C@@H](OC(C)=O)C(=O)O[C@@H]12,0.0,valid,CC(=O)OC1C(=O)O[C@H]2C(OC(C)=O)C(=O)O[C@@H]12,CC(=O)OC1C(=O)OC2C(OC(C)=O)C(=O)OC12,O=C1CC2OC(=O)CC2O1,0,,included_representative,M_9c9fa549dad2bb46,calibration
1041,TOX28773,N[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4C[C@H]4F)c3c2Cl)CC12CC2,0.0,valid,N[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4C[C@H]4F)c3c2Cl)CC12CC2,NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4F)c3c2Cl)CC12CC2,O=c1ccn(C2CC2)c2cc(N3CCC4(CC4)C3)ccc12,0,,included_representative,M_6d68ea346a2030cf,train
1042,TOX28772,O=C1NC2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2,0.0,valid,O=C1NC2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2,O=C1NC2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2,O=C1NC2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccccc31)CC2,0,,included_representative,M_1bcc1175c5987b60,train
1043,TOX28771,CO[C@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@H]21,0.0,valid,CO[C@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@H]21,COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)COC21,O=C1CC2OCC(CSc3nnn[nH]3)=CN12,0,,included_representative,M_fa49d5f8a060be24,test
1044,TOX28770,CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0.0,valid,CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,O=S(=O)(NCC1CCCO1)c1ccccc1,0,,included_representative,M_6db68566969089e7,test
1045,TOX28779,C=CCOc1cc(Cl)ccc1C(=O)NCCN(CC)CC,,valid,C=CCOc1cc(Cl)ccc1C(=O)NCCN(CC)CC,C=CCOc1cc(Cl)ccc1C(=O)NCCN(CC)CC,c1ccccc1,0,,missing_label,,
1046,TOX28778,Cc1ccc2c(n1)Oc1ccc(C(C)C(=O)OCC(=O)N(C)C)cc1C2,0.0,valid,Cc1ccc2c(n1)Oc1ccc(C(C)C(=O)OCC(=O)N(C)C)cc1C2,Cc1ccc2c(n1)Oc1ccc(C(C)C(=O)OCC(=O)N(C)C)cc1C2,c1ccc2c(c1)Cc1cccnc1O2,0,,included_representative,M_76d68346105cdba1,test
1047,TOX6202,O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl,0.0,valid,O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl,O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl,c1ccccc1,0,,included_representative,M_9ff20ac775739a12,train
1048,TOX6203,O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl,0.0,valid,O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl,O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_70e554318b43fff3,train
1049,TOX9250,C=CC1CC2C=CC1C2,,valid,C=CC1CC2C=CC1C2,C=CC1CC2C=CC1C2,C1=CC2CCC1C2,0,,missing_label,,
1050,TOX6207,Oc1ccc(Cl)c(Cl)c1Cl,1.0,valid,Oc1ccc(Cl)c(Cl)c1Cl,Oc1ccc(Cl)c(Cl)c1Cl,c1ccccc1,0,,included_representative,M_28fc66992c93b32d,train
1051,TOX6204,O=[N+]([O-])c1c(Cl)cc(Cl)cc1Cl,0.0,valid,O=[N+]([O-])c1c(Cl)cc(Cl)cc1Cl,O=[N+]([O-])c1c(Cl)cc(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_0b63b355645415f8,train
1052,TOX6205,O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1,0.0,valid,O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1,O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1,c1ccccc1,0,,included_representative,M_7019b8aff516070a,train
1053,TOX6208,Oc1cc(Cl)cc(Cl)c1Cl,1.0,valid,Oc1cc(Cl)cc(Cl)c1Cl,Oc1cc(Cl)cc(Cl)c1Cl,c1ccccc1,0,,included_representative,M_e59ff946b7b75b19,train
1054,TOX6209,Oc1c(Cl)ccc(Cl)c1Cl,1.0,valid,Oc1c(Cl)ccc(Cl)c1Cl,Oc1c(Cl)ccc(Cl)c1Cl,c1ccccc1,0,,included_representative,M_e1662815da3041c5,train
1055,TOX5012,C=C(Cl)CCl,0.0,valid,C=C(Cl)CCl,C=C(Cl)CCl,__ACYCLIC__,0,,included_representative,M_e7e930d24fa6c599,train
1056,TOX5013,Clc1nc2ccccc2nc1Cl,,valid,Clc1nc2ccccc2nc1Cl,Clc1nc2ccccc2nc1Cl,c1ccc2nccnc2c1,0,,missing_label,,
1057,TOX5010,OC(CCl)CCl,0.0,valid,OC(CCl)CCl,OC(CCl)CCl,__ACYCLIC__,0,,included_representative,M_e482cb90b0b334c1,train
1058,TOX2043,O=C(O)c1cccc(C(=O)O)n1,0.0,valid,O=C(O)c1cccc(C(=O)O)n1,O=C(O)c1cccc(C(=O)O)n1,c1ccncc1,0,,included_representative,M_207c13f90d0dba16,train
1059,TOX5017,CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1,1.0,valid,CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1,CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1,c1ccc(COOCc2ccccc2)cc1,0,,included_representative,M_5e6008dafc6a4e89,train
1060,TOX5014,ClC(Cl)c1ccccc1,0.0,valid,ClC(Cl)c1ccccc1,ClC(Cl)c1ccccc1,c1ccccc1,0,,included_representative,M_1717cdf2cb3cce6b,train
1061,TOX2047,CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1,0.0,valid,CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1,CC(C)C1=CC2=CCC3C(C)(C(=O)O)CCCC3(C)C2CC1,C1=CC2=CCC3CCCCC3C2CC1,0,,included_representative,M_38e22245402cfe92,calibration
1062,TOX2048,O=c1cc(-c2ccccc2)oc2ccccc12,,valid,O=c1cc(-c2ccccc2)oc2ccccc12,O=c1cc(-c2ccccc2)oc2ccccc12,O=c1cc(-c2ccccc2)oc2ccccc12,0,,missing_label,,
1063,TOX2049,Cc1cc(C)c(O)c(C)c1,0.0,valid,Cc1cc(C)c(O)c(C)c1,Cc1cc(C)c(O)c(C)c1,c1ccccc1,0,,included_representative,M_ca0302c76acc3620,train
1064,TOX5018,C1CCC(NC2CCCCC2)CC1,0.0,valid,C1CCC(NC2CCCCC2)CC1,C1CCC(NC2CCCCC2)CC1,C1CCC(NC2CCCCC2)CC1,0,,included_representative,M_a9ce389b4f238472,calibration
1065,TOX24508,Cl[Ba]Cl,1.0,no_carbon_parent,,,,0,,no_carbon_parent,,
1066,TOX24509,O=C(O)c1nc(Cl)c(Cl)c(Cl)c1Cl,0.0,valid,O=C(O)c1nc(Cl)c(Cl)c(Cl)c1Cl,O=C(O)c1nc(Cl)c(Cl)c(Cl)c1Cl,c1ccncc1,0,,included_representative,M_b386da362b854db6,train
1067,TOX25101,C[N+]1([O-])[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21,0.0,valid,C[N+]1([O-])[C@@H]2C[C@@H](OC(=O)C(CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C[N+]1([O-])C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,O=C(Cc1ccccc1)OC1CC2[NH2+]C(C1)C1OC21,0,,included_representative,M_f199c4d541256fe5,calibration
1068,TOX25107,O=C(O)CP(=O)(O)O,0.0,valid,O=C(O)CP(=O)(O)O,O=C(O)CP(=O)(O)O,__ACYCLIC__,0,,included_representative,M_a562959326a9c971,train
1069,TOX25105,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21,,valid,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21,C=C1c2ccccc2C=Cc2ccccc21,0,,missing_label,,
1070,TOX25109,CNCCC=C1c2ccccc2CCc2ccccc21,,valid,CNCCC=C1c2ccccc2CCc2ccccc21,CNCCC=C1c2ccccc2CCc2ccccc21,C=C1c2ccccc2CCc2ccccc21,0,,missing_label,,
1071,TOX25108,Cc1cc(C(=O)O)c(C)n1-c1cccc(C(=O)O)c1.O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
1072,TOX79,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-],0.0,valid,O=C(O)CC(O)(CC(=O)O)C(=O)O,O=C(O)CC(O)(CC(=O)O)C(=O)O,__ACYCLIC__,0,,included_representative,M_2f39aebbdaac795d,train
1073,TOX72,Nc1ccc(-c2ccccc2)cc1,0.0,valid,Nc1ccc(-c2ccccc2)cc1,Nc1ccc(-c2ccccc2)cc1,c1ccc(-c2ccccc2)cc1,0,,included_representative,M_4415d6ae6cfb9632,train
1074,TOX70,NCCCCCC(=O)O,,valid,NCCCCCC(=O)O,NCCCCCC(=O)O,__ACYCLIC__,0,,missing_label,,
1075,TOX74,NCC1(CC(=O)O)CCCCC1,0.0,valid,NCC1(CC(=O)O)CCCCC1,NCC1(CC(=O)O)CCCCC1,C1CCCCC1,0,,included_representative,M_84263e09c284dfd3,calibration
1076,TOX76,Nc1nc[nH]n1,0.0,valid,Nc1nc[nH]n1,Nc1nc[nH]n1,c1nc[nH]n1,0,,included_representative,M_63f592a9996c4c08,test
1077,TOX12474,CC1CCCCC1NC(=O)Nc1ccccc1,1.0,valid,CC1CCCCC1NC(=O)Nc1ccccc1,CC1CCCCC1NC(=O)Nc1ccccc1,O=C(Nc1ccccc1)NC1CCCCC1,0,,included_representative,M_a8ef197eb1e69561,train
1078,TOX12470,CCNP(=S)(OC)O/C(C)=C/C(=O)OC(C)C,,valid,CCNP(=S)(OC)O/C(C)=C/C(=O)OC(C)C,CCNP(=S)(OC)OC(C)=CC(=O)OC(C)C,__ACYCLIC__,0,,missing_label,,
1079,TOX22592,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1,0.0,valid,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1,O=C(c1ccccc1)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1,0,,included_representative,M_b6d3048fa5980583,calibration
1080,TOX22594,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0.0,valid,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,O=c1c(CCN2CCC(=C(c3ccccc3)c3ccccc3)CC2)cnc2sccn12,0,,included_representative,M_b9919b9b106bf3d4,train
1081,TOX876,Cc1cc(O)ccc1O,0.0,valid,Cc1cc(O)ccc1O,Cc1cc(O)ccc1O,c1ccccc1,0,,included_representative,M_93a927ebde72a386,train
1082,TOX877,Cc1cccc2ccccc12,0.0,valid,Cc1cccc2ccccc12,Cc1cccc2ccccc12,c1ccc2ccccc2c1,0,,included_representative,M_3ad78bc6cb29b6b1,test
1083,TOX870,Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,1.0,valid,Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_5c127711a2c72f35,calibration
1084,TOX7159,O=C1CCCCCO1,0.0,valid,O=C1CCCCCO1,O=C1CCCCCO1,O=C1CCCCCO1,0,,included_representative,M_b71cbbd4c9df5ab8,train
1085,TOX7158,O=C(Cl)OCc1ccccc1,0.0,valid,O=C(Cl)OCc1ccccc1,O=C(Cl)OCc1ccccc1,c1ccccc1,0,,included_representative,M_197452a08dc9c43d,train
1086,TOX878,Cc1ccc2ccccc2c1,0.0,valid,Cc1ccc2ccccc2c1,Cc1ccc2ccccc2c1,c1ccc2ccccc2c1,0,,included_representative,M_5c4296c9e02fbf6e,test
1087,TOX3319,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,0.0,valid,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,c1ccc(COC(Cn2ccnc2)c2ccccc2)cc1,0,,included_representative,M_23d53931ea94bd23,test
1088,TOX3317,CN1CCN2c3ccccc3Cc3ccccc3C2C1,,valid,CN1CCN2c3ccccc3Cc3ccccc3C2C1,CN1CCN2c3ccccc3Cc3ccccc3C2C1,c1ccc2c(c1)Cc1ccccc1N1CCNCC21,0,,missing_label,,
1089,TOX3316,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,0.0,valid,CC1(C)S[C@@H]2C(NC(=O)C(NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2C1C(=O)O,CC1(C)SC2C(NC(=O)C(NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2C1C(=O)O,O=C(NC1C(=O)N2CCSC12)C(NC(=O)N1CCNC1=O)c1ccccc1,0,,included_representative,M_59630b67aa778940,test
1090,TOX3315,C[C@](N)(Cc1ccc(O)cc1)C(=O)O,,valid,C[C@](N)(Cc1ccc(O)cc1)C(=O)O,CC(N)(Cc1ccc(O)cc1)C(=O)O,c1ccccc1,0,,missing_label,,
1091,TOX3314,CC(C)(C(=O)c1cccnc1)c1cccnc1,0.0,valid,CC(C)(C(=O)c1cccnc1)c1cccnc1,CC(C)(C(=O)c1cccnc1)c1cccnc1,O=C(Cc1cccnc1)c1cccnc1,0,,included_representative,M_4d6a1774cd7c940c,test
1092,TOX3313,CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,,valid,CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,O=S1(=O)NCNc2ccccc21,0,,missing_label,,
1093,TOX3310,CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I,0.0,valid,CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I,CC(=O)Nc1c(I)c(C(=O)NC2C(O)OC(CO)C(O)C2O)c(I)c(N(C)C(C)=O)c1I,O=C(NC1CCCOC1)c1ccccc1,0,,included_representative,M_d8a421815f211110,calibration
1094,TOX4573,c1ccc2[nH]cnc2c1,0.0,valid,c1ccc2[nH]cnc2c1,c1ccc2[nH]cnc2c1,c1ccc2[nH]cnc2c1,0,,included_representative,M_567811b65bb1b5dd,calibration
1095,TOX1808,Cc1ccccc1O,0.0,valid,Cc1ccccc1O,Cc1ccccc1O,c1ccccc1,0,,included_representative,M_ca2dabb7cedb821f,train
1096,TOX1801,CCN(CCO)c1cccc(C)c1,0.0,valid,CCN(CCO)c1cccc(C)c1,CCN(CCO)c1cccc(C)c1,c1ccccc1,0,,included_representative,M_d43eb71c56e1c2e1,train
1097,TOX1800,CCN(CC)c1ccccc1,0.0,valid,CCN(CC)c1ccccc1,CCN(CC)c1ccccc1,c1ccccc1,0,,included_representative,M_10256aa25d0d767c,train
1098,TOX1803,CC(=O)CC(=O)c1ccccc1,0.0,valid,CC(=O)CC(=O)c1ccccc1,CC(=O)CC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_6d7e4ad4951757b5,train
1099,TOX1802,C1CCC(C2CCCCC2)CC1,,valid,C1CCC(C2CCCCC2)CC1,C1CCC(C2CCCCC2)CC1,C1CCC(C2CCCCC2)CC1,0,,missing_label,,
1100,TOX1805,O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,,valid,O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1,O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1,0,,missing_label,,
1101,TOX4836,CC(C)=CCCC(C)=CC=O,0.0,valid,CC(C)=CCCC(C)=CC=O,CC(C)=CCCC(C)=CC=O,__ACYCLIC__,0,,included_representative,M_18c8d4480777733c,train
1102,TOX4835,O=CC=Cc1ccccc1,0.0,valid,O=CC=Cc1ccccc1,O=CC=Cc1ccccc1,c1ccccc1,0,,included_representative,M_ebdc4a582a1bc0d0,train
1103,TOX4834,O=C/C=C/c1ccccc1,0.0,valid,O=C/C=C/c1ccccc1,O=CC=Cc1ccccc1,c1ccccc1,0,,consistent_duplicate_collapsed,M_ebdc4a582a1bc0d0,train
1104,TOX13876,BrCCc1ccccc1,,valid,BrCCc1ccccc1,BrCCc1ccccc1,c1ccccc1,0,,missing_label,,
1105,TOX27665,CC(C)SCc1ccco1,0.0,valid,CC(C)SCc1ccco1,CC(C)SCc1ccco1,c1ccoc1,0,,included_representative,M_c39cf0bbfd550795,calibration
1106,TOX306,ClC(Cl)Cl,0.0,valid,ClC(Cl)Cl,ClC(Cl)Cl,__ACYCLIC__,0,,included_representative,M_eed613903157d052,train
1107,TOX7561,COC(=O)CCSCCC(=O)OC,0.0,valid,COC(=O)CCSCCC(=O)OC,COC(=O)CCSCCC(=O)OC,__ACYCLIC__,0,,included_representative,M_a43cd50c2cb2ae1a,train
1108,TOX7565,CC(=O)O[Si](C)(OC(C)=O)OC(C)=O,1.0,valid,CC(=O)O[Si](C)(OC(C)=O)OC(C)=O,CC(=O)O[Si](C)(OC(C)=O)OC(C)=O,__ACYCLIC__,0,,included_representative,M_a9d8aee66b7846b7,train
1109,TOX300,ClC(Br)Br,0.0,valid,ClC(Br)Br,ClC(Br)Br,__ACYCLIC__,0,,included_representative,M_e8034c11c6558158,train
1110,TOX7567,CC(C)(CCl)C(=O)Cl,,valid,CC(C)(CCl)C(=O)Cl,CC(C)(CCl)C(=O)Cl,__ACYCLIC__,0,,missing_label,,
1111,TOX308,ClCc1ccccn1,0.0,valid,ClCc1ccccn1,ClCc1ccccn1,c1ccncc1,0,,included_representative,M_2ed0613bc13b41bb,train
1112,TOX309,ClCc1cccnc1,0.0,valid,ClCc1cccnc1,ClCc1cccnc1,c1ccncc1,0,,included_representative,M_7a66fe2520214892,train
1113,TOX26030,C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O,,valid,C[C@]1(Cn2ccnn2)C(C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,CC1(Cn2ccnn2)C(C(=O)O)N2C(=O)CC2S1(=O)=O,O=C1CC2N1CC(Cn1ccnn1)S2(=O)=O,0,,missing_label,,
1114,TOX26036,CC(C)(C)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0,valid,CC(C)(C)C(=O)OCC(=O)C1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,CC(C)(C)C(=O)OCC(=O)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_d616afb19f827293,train
1115,TOX26034,C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,0.0,valid,C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O,C1=CC(NC2CCC(OC3CCC(OC4CCCOC4)OC3)OC2)CCC1,0,,included_representative,M_632644ca9acd5418,calibration
1116,TOX26038,C/C=C1\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2,0.0,valid,C/C=C1\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2,CC=C1C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2,C=C1C2C=CCC1c1ccc(=O)[nH]c1C2,0,,included_representative,M_052fcfe5b5c2842a,calibration
1117,TOX27342,COc1cccc(-c2ccc(/C=C\CN3CCCCCC3)cc2Cl)c1,,valid,COc1cccc(-c2ccc(/C=C\CN3CCCCCC3)cc2Cl)c1,COc1cccc(-c2ccc(C=CCN3CCCCCC3)cc2Cl)c1,C(=Cc1ccc(-c2ccccc2)cc1)CN1CCCCCC1,0,,missing_label,,
1118,TOX27617,COc1cc(C)ccc1C(C)C,0.0,valid,COc1cc(C)ccc1C(C)C,COc1cc(C)ccc1C(C)C,c1ccccc1,0,,included_representative,M_fdd9b4c14799238a,train
1119,TOX27611,CCCC1CCC(=O)O1,0.0,valid,CCCC1CCC(=O)O1,CCCC1CCC(=O)O1,O=C1CCCO1,0,,included_representative,M_3cb29c46b97fbb35,train
1120,TOX27610,O=CCCc1ccccc1,,valid,O=CCCc1ccccc1,O=CCCc1ccccc1,c1ccccc1,0,,missing_label,,
1121,TOX27344,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O,0.0,valid,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O,c1ccccc1,0,,included_representative,M_1ccbf8af9af00e15,train
1122,TOX27348,O=C(N[C@@H](c1ccccc1)[C@@H]1CCCCN1)c1cccc(C(F)(F)F)c1Cl,,valid,O=C(N[C@@H](c1ccccc1)[C@@H]1CCCCN1)c1cccc(C(F)(F)F)c1Cl,O=C(NC(c1ccccc1)C1CCCCN1)c1cccc(C(F)(F)F)c1Cl,O=C(NC(c1ccccc1)C1CCCCN1)c1ccccc1,0,,missing_label,,
1123,TOX27618,CC1CCC(=O)O1,0.0,valid,CC1CCC(=O)O1,CC1CCC(=O)O1,O=C1CCCO1,0,,included_representative,M_11821d89fd7d01c5,train
1124,TOX28506,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2,0.0,valid,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2,N#CC1CC2CC2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2,O=C(CC12CC3CC(CC(C3)C1)C2)N1CCC2CC21,0,,included_representative,M_f22e0595c3d40082,train
1125,TOX21815,CC1CC(O)CC(C)(C)C1,0.0,valid,CC1CC(O)CC(C)(C)C1,CC1CC(O)CC(C)(C)C1,C1CCCCC1,0,,included_representative,M_2945f3039f5b6c68,calibration
1126,TOX6783,NC(=O)NC(N)=O,0.0,valid,NC(=O)NC(N)=O,NC(=O)NC(N)=O,__ACYCLIC__,0,,included_representative,M_ab1dc0c53db8250c,train
1127,TOX6781,CC(C)CC(C)O,0.0,valid,CC(C)CC(C)O,CC(C)CC(C)O,__ACYCLIC__,0,,included_representative,M_90ebfbf763ba5331,train
1128,TOX6789,CC1COC(=O)O1,0.0,valid,CC1COC(=O)O1,CC1COC(=O)O1,O=C1OCCO1,0,,included_representative,M_77068c9132ef1fbc,train
1129,TOX2861,CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O,,valid,CC1(C)S[C@@H]2C(NC(=O)C3(N)CCCCC3)C(=O)N2C1C(=O)O,CC1(C)SC2C(NC(=O)C3(N)CCCCC3)C(=O)N2C1C(=O)O,O=C(NC1C(=O)N2CCSC12)C1CCCCC1,0,,missing_label,,
1130,TOX2866,CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1,,valid,CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1,CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1,c1ccc(C(=C2CCCCC2)c2ccccc2)cc1,0,,missing_label,,
1131,TOX2868,NS(=O)(=O)c1cc2c(cc1Cl)NC(CC1CCCC1)NS2(=O)=O,0.0,valid,NS(=O)(=O)c1cc2c(cc1Cl)NC(CC1CCCC1)NS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC(CC1CCCC1)NS2(=O)=O,O=S1(=O)NC(CC2CCCC2)Nc2ccccc21,0,,included_representative,M_435826563a7d9a73,test
1132,TOX26698,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,0.0,valid,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,O=C1c2ccccc2CC1CC1CCN(Cc2ccccc2)CC1,0,,included_representative,M_ebda873e14be85b4,test
1133,TOX26699,CC(C)NCC(O)c1ccccc1Cl,0.0,valid,CC(C)NCC(O)c1ccccc1Cl,CC(C)NCC(O)c1ccccc1Cl,c1ccccc1,0,,included_representative,M_8e6a23cc70324935,train
1134,TOX26696,CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
1135,TOX26697,C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0.0,valid,C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,CC1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,O=c1ccn2c3c(c(C4CC4)ccc13)OCC2,0,,included_representative,M_4754e0049ad86a59,test
1136,TOX26695,CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1,0.0,valid,CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1,CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1,O=c1ccn(C2CC2)c2cc(N3CCCCC3)ccc12,0,,included_representative,M_df3bd8ccf30287e8,test
1137,TOX26692,Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1,,valid,Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1,Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1,O=c1ccn(C2CC2)c2cc(N3CCNCC3)ccc12,0,,missing_label,,
1138,TOX26693,COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC,0.0,valid,COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC,COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC,O=C(NCc1ccccc1)c1ccccc1,0,,included_representative,M_a303caaeb628e744,calibration
1139,TOX26690,CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1,1.0,valid,CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1,CCC(C)(C)c1ccc(CC(C)CN2CC(C)OC(C)C2)cc1,c1ccc(CCCN2CCOCC2)cc1,0,,included_representative,M_752e2ecefec1cb94,test
1140,TOX26691,CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1,,valid,CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1,CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1,C(#Cc1ccccn1)c1ccc2c(c1)CCCS2,0,,missing_label,,
1141,TOX24854,C=COCCCCO,0.0,valid,C=COCCCCO,C=COCCCCO,__ACYCLIC__,0,,included_representative,M_b063b5cbc4f7ffef,train
1142,TOX667,NCC(=O)O,,valid,NCC(=O)O,NCC(=O)O,__ACYCLIC__,0,,missing_label,,
1143,TOX666,OCC1CO1,0.0,valid,OCC1CO1,OCC1CO1,C1CO1,0,,included_representative,M_70ee4a8c0ddc8877,test
1144,TOX20694,CCCCOC(=O)c1ccccc1,0.0,valid,CCCCOC(=O)c1ccccc1,CCCCOC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_9ffa7b80c0a82b9b,train
1145,TOX20697,Cc1c(Cl)cccc1Cl,,valid,Cc1c(Cl)cccc1Cl,Cc1c(Cl)cccc1Cl,c1ccccc1,0,,missing_label,,
1146,TOX20342,CCC1COC(=O)O1,0.0,valid,CCC1COC(=O)O1,CCC1COC(=O)O1,O=C1OCCO1,0,,included_representative,M_6427e9989e2f2fe8,train
1147,TOX20691,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1,0.0,valid,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1,c1ccc(CC2=NCCN2)cc1,0,,included_representative,M_93daf48f0cec1a5f,calibration
1148,TOX20693,CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C,0.0,valid,CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C,CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,__ACYCLIC__,0,,included_representative,M_84f3de3a4774b1f6,train
1149,TOX20698,CC(C)COP(=O)(OCC(C)C)OCC(C)C,,valid,CC(C)COP(=O)(OCC(C)C)OCC(C)C,CC(C)COP(=O)(OCC(C)C)OCC(C)C,__ACYCLIC__,0,,missing_label,,
1150,TOX20699,O=C(O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0.0,valid,O=C(O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,O=C(O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_d5fec301fbc20fa8,calibration
1151,TOX26966,N=C(N)NCCN1CCCCCCC1,,valid,N=C(N)NCCN1CCCCCCC1,N=C(N)NCCN1CCCCCCC1,C1CCCNCCC1,0,,missing_label,,
1152,TOX22276,CCOc1ccccc1O,0.0,valid,CCOc1ccccc1O,CCOc1ccccc1O,c1ccccc1,0,,included_representative,M_4219c0f58b07eb38,train
1153,TOX22273,CC(C)c1ccc(O)c(C(C)C)c1,1.0,valid,CC(C)c1ccc(O)c(C(C)C)c1,CC(C)c1ccc(O)c(C(C)C)c1,c1ccccc1,0,,included_representative,M_03817a0487a47c8d,train
1154,TOX22279,CC(C)C(=O)OCCOc1ccccc1,0.0,valid,CC(C)C(=O)OCCOc1ccccc1,CC(C)C(=O)OCCOc1ccccc1,c1ccccc1,0,,included_representative,M_d500e557a52d56e9,train
1155,TOX20526,C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,0.0,valid,C=C(C)[C@H]1CNC(C(=O)O)[C@H]1CC(=O)O,C=C(C)C1CNC(C(=O)O)C1CC(=O)O,C1CCNC1,0,,included_representative,M_ffc96be209f21825,calibration
1156,TOX20525,O=C1c2ccccc2-c2n[nH]c3cccc1c23,1.0,valid,Oc1c2ccccc2c2c3c(cccc13)N=N2,Oc1c2ccccc2c2c3c(cccc13)N=N2,c1ccc2c3c4c(cccc4cc2c1)N=N3,0,,included_representative,M_114336ae49919df2,test
1157,TOX1807,Cc1ccccc1C,0.0,valid,Cc1ccccc1C,Cc1ccccc1C,c1ccccc1,0,,included_representative,M_c1b43fb4f5dfe082,train
1158,TOX28962,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,0.0,valid,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,c1ccc(Cc2ccccn2)cc1,0,,included_representative,M_aa2a1238319f36cc,calibration
1159,TOX28963,c1ccc(C(O[C@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1,,valid,c1ccc(C(O[C@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1,c1ccc(C(OC2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1,c1ccc(C(OC2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1,0,,missing_label,,
1160,TOX28960,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,,valid,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,OCC1OC(OCCc2ccc(O)cc2)C(O)C(O)C1O,c1ccc(CCOC2CCCCO2)cc1,0,,missing_label,,
1161,TOX28961,Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,,valid,Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,c1ccc(Nc2ccccc2)cc1,0,,missing_label,,
1162,TOX28966,C[C@@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1,0.0,valid,CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1,CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1,C1=C(Cc2ccccn2)c2ccccc2C1,0,,included_representative,M_7adf4a9c9a7cf762,calibration
1163,TOX28967,CC(C)OC(=O)c1cc2c(OCC(O)CNC(C)(C)C)cccc2[nH]1,0.0,valid,CC(C)OC(=O)c1cc2c(OCC(O)CNC(C)(C)C)cccc2[nH]1,CC(C)OC(=O)c1cc2c(OCC(O)CNC(C)(C)C)cccc2[nH]1,c1ccc2[nH]ccc2c1,0,,included_representative,M_7a612863ed71112e,train
1164,TOX24999,CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1,0.0,valid,Cc1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2)[nH]1,Cc1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2)[nH]1,O=c1cc[nH]n1-c1ccccc1,0,,included_representative,M_15fe71694fb5e0d1,train
1165,TOX24998,FC(F)(F)C(=NOCC1OCCO1)c1ccc(Cl)cc1,0.0,valid,FC(F)(F)C(=NOCC1OCCO1)c1ccc(Cl)cc1,FC(F)(F)C(=NOCC1OCCO1)c1ccc(Cl)cc1,C(=NOCC1OCCO1)c1ccccc1,0,,included_representative,M_c291977df16681d5,train
1166,TOX24997,CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,,valid,CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,c1ccccc1,0,,missing_label,,
1167,TOX24996,CC1CC(=O)CC(C)(C)C1,,valid,CC1CC(=O)CC(C)(C)C1,CC1CC(=O)CC(C)(C)C1,O=C1CCCCC1,0,,missing_label,,
1168,TOX24995,CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21,,valid,CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21,CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21,c1ccc2c(c1)[nH]c1ccccc12,0,,missing_label,,
1169,TOX24994,CCc1ccc2c(c1)C(=O)c1ccccc1C2=O,1.0,valid,C=Cc1ccc2c(O)c3ccccc3c(O)c2c1,C=Cc1ccc2c(O)c3ccccc3c(O)c2c1,c1ccc2cc3ccccc3cc2c1,0,,included_representative,M_f1ef7a7bef1500f0,train
1170,TOX24993,CC(C)(C1CCC(O)CC1)C1CCC(O)CC1,,valid,CC(C)(C1CCC(O)CC1)C1CCC(O)CC1,CC(C)(C1CCC(O)CC1)C1CCC(O)CC1,C1CCC(CC2CCCCC2)CC1,0,,missing_label,,
1171,TOX24992,CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O,1.0,valid,CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O,CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O,c1ccccc1,0,,included_representative,M_543888595f9b277a,train
1172,TOX24990,C=C(C)C(=O)OC1CC(C)CC(C)(C)C1,,valid,C=C(C)C(=O)OC1CC(C)CC(C)(C)C1,C=C(C)C(=O)OC1CC(C)CC(C)(C)C1,C1CCCCC1,0,,missing_label,,
1173,TOX1258,CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21,0.0,valid,CN1[C@@H]2C[C@@H](OC(=O)C(CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,O=C(Cc1ccccc1)OC1CC2NC(C1)C1OC21,0,,included_representative,M_bfdd35cd662240c7,train
1174,TOX1254,C=CCc1ccc2c(c1)OCO2,0.0,valid,C=CCc1ccc2c(c1)OCO2,C=CCc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,,included_representative,M_7915962328b80770,test
1175,TOX1255,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,0.0,valid,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,c1ccccc1,0,,included_representative,M_b973a67080217e92,train
1176,TOX1256,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,0.0,valid,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=S(=O)(Nc1ccccn1)c1ccc(N=Nc2ccccc2)cc1,0,,included_representative,M_aeedbe0219836683,train
1177,TOX1251,O=C1NS(=O)(=O)c2ccccc21,0.0,valid,O=C1NS(=O)(=O)c2ccccc21,O=C1NS(=O)(=O)c2ccccc21,O=C1NS(=O)(=O)c2ccccc21,0,,included_representative,M_85287ad12c06bd68,calibration
1178,TOX1253,O=C1[N-]S(=O)(=O)c2ccccc21,0.0,valid,O=C1NS(=O)(=O)c2ccccc21,O=C1NS(=O)(=O)c2ccccc21,O=C1NS(=O)(=O)c2ccccc21,0,,consistent_duplicate_collapsed,M_85287ad12c06bd68,calibration
1179,TOX7367,C=CCCCCCCCCCCCC,0.0,valid,C=CCCCCCCCCCCCC,C=CCCCCCCCCCCCC,__ACYCLIC__,0,,included_representative,M_deac791e97515488,train
1180,TOX2789,CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl,0.0,valid,CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl,CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_5bb448bc24b197fa,calibration
1181,TOX7360,NC(=O)[O-],0.0,valid,NC(=O)O,NC(=O)O,__ACYCLIC__,0,,included_representative,M_e25cbaf26ed59920,train
1182,TOX7361,CC(C)(CO)COC(=O)C(C)(C)CO,0.0,valid,CC(C)(CO)COC(=O)C(C)(C)CO,CC(C)(CO)COC(=O)C(C)(C)CO,__ACYCLIC__,0,,included_representative,M_898416fdfec8442e,train
1183,TOX2783,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1,,valid,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1,O=C(Cc1cccs1)NC1C(=O)N2C=CCSC12,0,,missing_label,,
1184,TOX2780,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,,valid,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1,O=C(Cc1ccccc1)NC1C(=O)N2C=CCSC12,0,,missing_label,,
1185,TOX7368,O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O,0.0,valid,O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)O,O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)O,c1ccccc1,0,,included_representative,M_5ef80daf57e3d819,train
1186,TOX27952,CC(=O)C=CC1=C(C)CCCC1(C)C,0.0,valid,CC(=O)C=CC1=C(C)CCCC1(C)C,CC(=O)C=CC1=C(C)CCCC1(C)C,C1=CCCCC1,0,,consistent_duplicate_collapsed,M_27ed8e9fd9dac4ce,calibration
1187,TOX24196,Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,,valid,Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,c1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,0,,missing_label,,
1188,TOX1784,O=C(Nc1ccccc1)c1ccccc1O,1.0,valid,O=C(Nc1ccccc1)c1ccccc1O,O=C(Nc1ccccc1)c1ccccc1O,O=C(Nc1ccccc1)c1ccccc1,0,,included_representative,M_a10c7dfd7d7e9657,test
1189,TOX1780,CCOC(=O)c1ccccc1C(=O)OCC,0.0,valid,CCOC(=O)c1ccccc1C(=O)OCC,CCOC(=O)c1ccccc1C(=O)OCC,c1ccccc1,0,,included_representative,M_323fcc15af3f2ddb,train
1190,TOX1781,CCCCOC(=O)c1ccccc1C(=O)OCCCC,0.0,valid,CCCCOC(=O)c1ccccc1C(=O)OCCCC,CCCCOC(=O)c1ccccc1C(=O)OCCCC,c1ccccc1,0,,included_representative,M_26d13530d02d2de2,train
1191,TOX1788,O=[N+]([O-])c1ccc(O)cc1C(F)(F)F,,valid,O=[N+]([O-])c1ccc(O)cc1C(F)(F)F,O=[N+]([O-])c1ccc(O)cc1C(F)(F)F,c1ccccc1,0,,missing_label,,
1192,TOX1789,NC(=O)c1ccccc1N,0.0,valid,NC(=O)c1ccccc1N,NC(=O)c1ccccc1N,c1ccccc1,0,,included_representative,M_48e175e1e3f35207,train
1193,TOX4559,Nc1ccc(/N=N\c2ccccc2)c(N)c1,1.0,valid,Nc1ccc(N=Nc2ccccc2)c(N)c1,Nc1ccc(N=Nc2ccccc2)c(N)c1,c1ccc(N=Nc2ccccc2)cc1,0,,included_representative,M_286374f06942af9d,test
1194,TOX25828,CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)N1C,0.0,valid,CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)N1C,CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)N1C,O=C(Cc1ccccc1)OC1CCNCC1,0,,included_representative,M_5e30c444171166c9,calibration
1195,TOX1070,c1ccc2c(c1)[nH]c1cnccc12,0.0,valid,c1ccc2c(c1)[nH]c1cnccc12,c1ccc2c(c1)[nH]c1cnccc12,c1ccc2c(c1)[nH]c1cnccc12,0,,included_representative,M_8d2b372402db4eab,train
1196,TOX1071,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,0.0,valid,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3CC[C@@]21C,C#CC1(OC(C)=O)CCC2C3CC=C4CC(=O)CCC4C3CCC21C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_105d6f6be7adbe3f,train
1197,TOX1072,O=C(OOC(=O)c1ccccc1)c1ccccc1,,valid,O=C(OOC(=O)c1ccccc1)c1ccccc1,O=C(OOC(=O)c1ccccc1)c1ccccc1,O=C(OOC(=O)c1ccccc1)c1ccccc1,0,,missing_label,,
1198,TOX4553,NC(=O)N=NC(N)=O,,valid,NC(=O)N=NC(N)=O,NC(=O)N=NC(N)=O,__ACYCLIC__,0,,missing_label,,
1199,TOX4554,COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1,,valid,COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1,COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1,c1ccc(N=[NH+]c2ccccc2)cc1,0,,missing_label,,
1200,TOX4555,[O-][N+](=Nc1ccccc1)c1ccccc1,1.0,valid,[O-][N+](=Nc1ccccc1)c1ccccc1,[O-][N+](=Nc1ccccc1)c1ccccc1,c1ccc(N=[NH+]c2ccccc2)cc1,0,,included_representative,M_9443b12676a9a363,train
1201,TOX25822,CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS(=O)(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CCNCS(=O)(=O)[O-])C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC1=O)[C@@H](C)O,0.0,valid,CC[C@@H](C)CCCCC(=O)NC(CCNCS(=O)(=O)O)C(=O)NC(C(=O)NC(CCNCS(=O)(=O)O)C(=O)NC1CCNC(=O)C([C@@H](C)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS(=O)(=O)O)NC1=O)[C@@H](C)O,CCC(C)CCCCC(=O)NC(CCNCS(=O)(=O)O)C(=O)NC(C(=O)NC(CCNCS(=O)(=O)O)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS(=O)(=O)O)NC1=O)C(C)O,O=C1CCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN1,0,,included_representative,M_f74f5aa7510a9e1b,calibration
1202,TOX683,ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl,0.0,valid,ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl,ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl,__ACYCLIC__,0,,included_representative,M_8ce680451e9403ad,train
1203,TOX682,Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,,valid,Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,c1ccccc1,0,,missing_label,,
1204,TOX7092,CCOC(=O)CC(C)=O,0.0,valid,CCOC(=O)CC(C)=O,CCOC(=O)CC(C)=O,__ACYCLIC__,0,,included_representative,M_9db88c05897ab8e4,train
1205,TOX680,C1CCCNCCC1,0.0,valid,C1CCCNCCC1,C1CCCNCCC1,C1CCCNCCC1,0,,included_representative,M_d15476494a0d85af,train
1206,TOX7094,CCCCC(CC)COC(=O)/C=C\C(=O)OCC(CC)CCCC,0.0,valid,CCCCC(CC)COC(=O)/C=C\C(=O)OCC(CC)CCCC,CCCCC(CC)COC(=O)C=CC(=O)OCC(CC)CCCC,__ACYCLIC__,0,,included_representative,M_c78ccf41bf6c8692,train
1207,TOX686,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,,valid,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,C1CCCCC1,0,,missing_label,,
1208,TOX7096,CC(C)(O)C#CC(C)(C)O,0.0,valid,CC(C)(O)C#CC(C)(C)O,CC(C)(O)C#CC(C)(C)O,__ACYCLIC__,0,,included_representative,M_fc29e01944e34e0d,train
1209,TOX7097,CC(=O)[O-].CC(=O)[O-].[Mg+2],0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
1210,TOX7098,O=C(O)CNCC(=O)O,0.0,valid,O=C(O)CNCC(=O)O,O=C(O)CNCC(=O)O,__ACYCLIC__,0,,included_representative,M_03a1b10ca897a9ad,train
1211,TOX7099,CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC,,valid,CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC,CCCCCCCCC=CCCCCCCCC(=O)OCCCC,__ACYCLIC__,0,,missing_label,,
1212,TOX689,ClC(Cl)(Cl)C(Cl)(Cl)Cl,0.0,valid,ClC(Cl)(Cl)C(Cl)(Cl)Cl,ClC(Cl)(Cl)C(Cl)(Cl)Cl,__ACYCLIC__,0,,included_representative,M_58d068a231d06008,train
1213,TOX688,ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl,,valid,ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl,ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl,C1=CCC=C1,0,,missing_label,,
1214,TOX26123,CN1CCN(C2=Nc3cc(F)ccc3Cc3ccccc32)CC1,,valid,CN1CCN(C2=Nc3cc(F)ccc3Cc3ccccc32)CC1,CN1CCN(C2=Nc3cc(F)ccc3Cc3ccccc32)CC1,c1ccc2c(c1)Cc1ccccc1C(N1CCNCC1)=N2,0,,missing_label,,
1215,TOX24448,C=CCCC(=O)O,0.0,valid,C=CCCC(=O)O,C=CCCC(=O)O,__ACYCLIC__,0,,included_representative,M_43b794c4b915ff89,train
1216,TOX3786,CN=C=O,,valid,CN=C=O,CN=C=O,__ACYCLIC__,0,,missing_label,,
1217,TOX21125,[Na]I,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
1218,TOX4600,C[N+](C)(C)Cc1ccccc1,0.0,valid,C[N+](C)(C)Cc1ccccc1,C[N+](C)(C)Cc1ccccc1,c1ccccc1,0,,included_representative,M_cde012544980e620,train
1219,TOX24447,COc1cccc(C=O)c1,0.0,valid,COc1cccc(C=O)c1,COc1cccc(C=O)c1,c1ccccc1,0,,included_representative,M_644d2ea0fe91de91,train
1220,TOX24446,C[N+](C)(C)CC(=O)O,0.0,valid,C[N+](C)(C)CC(=O)O,C[N+](C)(C)CC(=O)O,__ACYCLIC__,0,,included_representative,M_edd9e21f472c4168,train
1221,TOX24441,Cc1ccccc1CCl,0.0,valid,Cc1ccccc1CCl,Cc1ccccc1CCl,c1ccccc1,0,,included_representative,M_1b9ba310c49e3fde,train
1222,TOX24440,CCC(C)c1cccc(C(C)CC)c1O,1.0,valid,CCC(C)c1cccc(C(C)CC)c1O,CCC(C)c1cccc(C(C)CC)c1O,c1ccccc1,0,,included_representative,M_75df40efca1f9cc4,train
1223,TOX24443,CCCC[N+](C)(CCCC)CCCC,0.0,valid,CCCC[N+](C)(CCCC)CCCC,CCCC[N+](C)(CCCC)CCCC,__ACYCLIC__,0,,included_representative,M_4f2f4092bcaf058d,train
1224,TOX3742,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,1.0,valid,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,O=c1oc2ccccc2cc1Cc1ccccc1,0,,included_representative,M_bf125ee270f3d26d,train
1225,TOX29358,CN1[C@H]2CC[C@@H]1C[C@H](O)C2,0.0,valid,CN1[C@@H]2CC[C@H]1C[C@@H](O)C2,CN1C2CCC1CC(O)C2,C1CC2CCC(C1)N2,0,,included_representative,M_6083550c74339adf,calibration
1226,TOX29359,O=C1c2ccccc2CCc2ccccc21,,valid,O=C1c2ccccc2CCc2ccccc21,O=C1c2ccccc2CCc2ccccc21,O=C1c2ccccc2CCc2ccccc21,0,,missing_label,,
1227,TOX26128,N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1,,valid,N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1,N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1,O=C(Oc1ccc2ccccc2c1)c1ccccc1,0,,missing_label,,
1228,TOX29354,BrCCCCCBr,0.0,valid,BrCCCCCBr,BrCCCCCBr,__ACYCLIC__,0,,included_representative,M_e910a3bf6e7935c1,train
1229,TOX14087,NCCc1ccc(O)cc1,0.0,valid,NCCc1ccc(O)cc1,NCCc1ccc(O)cc1,c1ccccc1,0,,included_representative,M_dde8fb0cab54d70f,train
1230,TOX26659,CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,1.0,valid,CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CC=C4CC(=O)C=CC4(C)C3C(O)CC12C,O=C1C=CC2C(=CCC3C2CCC2C3CC3OC(C4CCCCC4)OC32)C1,0,,included_representative,M_d4cfcf29405a9bb1,calibration
1231,TOX13469,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,0.0,valid,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(COC3OC(CO)C(O)C(O)C3O)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(O)C1O,O=C(C=Cc1ccccc1)OC1C(COC2CCCCO2)OC(OCCc2ccccc2)CC1OC1CCCCO1,0,,included_representative,M_8b77813c29372022,calibration
1232,TOX13468,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,1.0,valid,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,c1ccccc1,0,,included_representative,M_51026cf193212049,train
1233,TOX23873,NCC(O)c1ccc(O)cc1,0.0,valid,NCC(O)c1ccc(O)cc1,NCC(O)c1ccc(O)cc1,c1ccccc1,0,,included_representative,M_2d2955164b2abb24,train
1234,TOX468,O=CNNC=O,0.0,valid,O=CNNC=O,O=CNNC=O,__ACYCLIC__,0,,included_representative,M_daa59397e74d4eb6,train
1235,TOX466,CCNC(=S)NCC,0.0,valid,CCNC(=S)NCC,CCNC(=S)NCC,__ACYCLIC__,0,,included_representative,M_b7a6633adc491b9a,train
1236,TOX465,CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1,1.0,valid,CC=C(c1ccc(O)cc1)C(CC)c1ccc(O)cc1,CC=C(c1ccc(O)cc1)C(CC)c1ccc(O)cc1,[CH]=C(Cc1ccccc1)c1ccccc1,0,,consistent_duplicate_collapsed,M_b2a1707fafb1e243,train
1237,TOX464,CCOC(=O)/C=C\C(=O)OCC,0.0,valid,CCOC(=O)/C=C\C(=O)OCC,CCOC(=O)C=CC(=O)OCC,__ACYCLIC__,0,,included_representative,M_f98a9246ffbf27e3,train
1238,TOX463,CCN(C=O)CC,0.0,valid,CCN(C=O)CC,CCN(C=O)CC,__ACYCLIC__,0,,included_representative,M_caacbdebc63ac3f3,train
1239,TOX462,OCCOCCO,0.0,valid,OCCOCCO,OCCOCCO,__ACYCLIC__,0,,included_representative,M_477a991370ddfc4b,train
1240,TOX6418,CC(C)(C)S,0.0,valid,CC(C)(C)S,CC(C)(C)S,__ACYCLIC__,0,,included_representative,M_3ca76d4f99a10bdf,train
1241,TOX2527,CCCOC(=O)c1ccc(O)cc1,1.0,valid,CCCOC(=O)c1ccc(O)cc1,CCCOC(=O)c1ccc(O)cc1,c1ccccc1,0,,included_representative,M_42d1e8eaf090c8ac,train
1242,TOX2526,O=C(OCc1ccccc1)c1ccc(O)cc1,,valid,O=C(OCc1ccccc1)c1ccc(O)cc1,O=C(OCc1ccccc1)c1ccc(O)cc1,O=C(OCc1ccccc1)c1ccccc1,0,,missing_label,,
1243,TOX2525,CCCCC(CC)COC(=O)c1ccc(O)cc1,1.0,valid,CCCCC(CC)COC(=O)c1ccc(O)cc1,CCCCC(CC)COC(=O)c1ccc(O)cc1,c1ccccc1,0,,included_representative,M_260a8b547734cfa9,train
1244,TOX2256,CC(=O)c1ccc(Cl)c(Cl)c1Cl,,valid,CC(=O)c1ccc(Cl)c(Cl)c1Cl,CC(=O)c1ccc(Cl)c(Cl)c1Cl,c1ccccc1,0,,missing_label,,
1245,TOX2523,CCCCCCCOC(=O)c1ccc(O)cc1,1.0,valid,CCCCCCCOC(=O)c1ccc(O)cc1,CCCCCCCOC(=O)c1ccc(O)cc1,c1ccccc1,0,,included_representative,M_160e8cb11e31193a,train
1246,TOX2522,CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,0.0,valid,CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,c1ccccc1,0,,included_representative,M_dfe338bd3f79c0da,train
1247,TOX2521,CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C,0.0,valid,CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C,CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C,c1ccccc1,0,,included_representative,M_365d760aab8e2099,train
1248,TOX2520,CCOC(=O)C=Cc1ccccc1,0.0,valid,CCOC(=O)C=Cc1ccccc1,CCOC(=O)C=Cc1ccccc1,c1ccccc1,0,,included_representative,M_eba8c3ad7edb6645,train
1249,TOX2529,COC(=O)c1ccc(O)cc1,0.0,valid,COC(=O)c1ccc(O)cc1,COC(=O)c1ccc(O)cc1,c1ccccc1,0,,included_representative,M_b193b41ad1b145bd,train
1250,TOX2528,CCOC(=O)c1ccc(O)cc1,0.0,valid,CCOC(=O)c1ccc(O)cc1,CCOC(=O)c1ccc(O)cc1,c1ccccc1,0,,included_representative,M_e709a94c78ae6b80,train
1251,TOX3125,NCCc1cnc[nH]1,0.0,valid,NCCc1c[nH]cn1,NCCc1c[nH]cn1,c1c[nH]cn1,0,,included_representative,M_19295eafee86729e,test
1252,TOX5809,CCCCCCCC/C=C\CCCCCCCC(=O)O,0.0,valid,CCCCCCCC/C=C\CCCCCCCC(=O)O,CCCCCCCCC=CCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_89914551da83261c,train
1253,TOX3122,CN1C(=O)C(C)(C2=CCCCC2)C(=O)N=C1O,0.0,valid,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,O=C1NC(=O)C(C2=CCCCC2)C(=O)N1,0,,included_representative,M_c28dc06a5aea7b75,calibration
1254,TOX3123,COS(=O)(=O)[O-].C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
1255,TOX5805,CCCCCCCCn1sccc1=O,1.0,valid,CCCCCCCCn1sccc1=O,CCCCCCCCn1sccc1=O,O=c1ccs[nH]1,0,,included_representative,M_afab001928bc03f2,test
1256,TOX5804,C=CCCCCCC,0.0,valid,C=CCCCCCC,C=CCCCCCC,__ACYCLIC__,0,,included_representative,M_db30093b3abc5350,train
1257,TOX5807,CCCCCCCCOc1ccc(C(=O)O)cc1,1.0,valid,CCCCCCCCOc1ccc(C(=O)O)cc1,CCCCCCCCOc1ccc(C(=O)O)cc1,c1ccccc1,0,,included_representative,M_2cb8b0540d8b573e,train
1258,TOX3128,CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12,,valid,CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12,CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12,O=c1c2ccccc2sc2ccccc12,0,,missing_label,,
1259,TOX25318,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,0.0,valid,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1,O=c1ccc2cc(OC3CCCCO3)ccc2o1,0,,included_representative,M_89fe084c355f35b1,test
1260,TOX25316,c1ccc2c(c1)CCCC2C1=NCCN1,,valid,c1ccc2c(c1)CCCC2C1=NCCN1,c1ccc2c(c1)CCCC2C1=NCCN1,c1ccc2c(c1)CCCC2C1=NCCN1,0,,missing_label,,
1261,TOX22477,Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,0.0,valid,Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,S=C(Nc1ccccc1)Oc1ccc2ccccc2c1,0,,included_representative,M_3dd75bf37c67ff35,train
1262,TOX25315,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21,,valid,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21,c1ccc2c(c1)CCc1ccccc1N2,0,,missing_label,,
1263,TOX25312,CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O,0.0,valid,CC1=C2[C@H]3OC(=O)C(C)[C@@H]3CC[C@@]2(C)C=CC1=O,CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O,O=C1C=CC2CCC3CC(=O)OC3C2=C1,0,,included_representative,M_d5958229e9ab563e,train
1264,TOX25310,C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2,0.0,valid,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C,CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CC(=O)C3(C)C1C2C,O=C1CC2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12,0,,included_representative,M_cb86ca17702fe011,train
1265,TOX6573,c1ccc2sc(SSN3CCOCC3)nc2c1,1.0,valid,c1ccc2sc(SSN3CCOCC3)nc2c1,c1ccc2sc(SSN3CCOCC3)nc2c1,c1ccc2sc(SSN3CCOCC3)nc2c1,0,,included_representative,M_4cd64f5003961a1d,test
1266,TOX14609,N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F,,valid,N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F,N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F,c1ccc(-n2cccn2)cc1,0,,missing_label,,
1267,TOX14601,CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@H](C)O[C@H](C)C1,,valid,CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1,CC(Cc1ccc(C(C)(C)C)cc1)CN1CC(C)OC(C)C1,c1ccc(CCCN2CCOCC2)cc1,0,,missing_label,,
1268,TOX11121,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,1.0,valid,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,c1ccccc1,0,,included_representative,M_ee335e75dea228ee,train
1269,TOX14956,FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl,,valid,FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl,FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl,c1ccc(CCn2cncn2)cc1,0,,missing_label,,
1270,TOX14957,CCOP(=O)(OCC)OP(=O)(OCC)OCC,0.0,valid,CCOP(=O)(OCC)OP(=O)(OCC)OCC,CCOP(=O)(OCC)OP(=O)(OCC)OCC,__ACYCLIC__,0,,included_representative,M_31336a33b0862f13,train
1271,TOX26208,O=C1N=C2SCCN2C(=O)C1Cc1ccc(Cl)cc1,0.0,valid,O=c1c(Cc2ccc(Cl)cc2)c(O)nc2n1CCS2,O=c1c(Cc2ccc(Cl)cc2)c(O)nc2n1CCS2,O=c1c(Cc2ccccc2)cnc2n1CCS2,0,,included_representative,M_18d70fd414c46cde,train
1272,TOX11380,O=C1NC2NC(=O)NC2N1,0.0,valid,O=C1NC2NC(=O)NC2N1,O=C1NC2NC(=O)NC2N1,O=C1NC2NC(=O)NC2N1,0,,included_representative,M_5bf7cde18990daae,calibration
1273,TOX26758,CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2,0.0,valid,CN1[C@H]2CC[C@@H]1C(C(=O)O)[C@@H](OC(=O)c1ccccc1)C2,CN1C2CCC1C(C(=O)O)C(OC(=O)c1ccccc1)C2,O=C(OC1CC2CCC(C1)N2)c1ccccc1,0,,included_representative,M_a697571ae4dd6777,train
1274,TOX26757,C[N@+]12CCCC[C@@H]1CCC(=C(c1cccs1)c1cccs1)C2,0.0,valid,C[N@+]12CCCC[C@@H]1CCC(=C(c1cccs1)c1cccs1)C2,C[N+]12CCCCC1CCC(=C(c1cccs1)c1cccs1)C2,c1csc(C(=C2CCC3CCCC[NH+]3C2)c2cccs2)c1,0,,included_representative,M_2aea2f2564b901b0,train
1275,TOX26756,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0.0,valid,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CC=C5CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,CC1(C)OC2CC3C4CC=C5CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,O=C1C=CC2C(=CCC3C2CCC2C3CC3OCOC32)C1,0,,included_representative,M_48bba881d087b105,test
1276,TOX26207,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1.O=C(O)CC(O)(CC(=O)O)C(=O)O,,multiple_carbon_fragments,,,,0,,missing_label,,
1277,TOX26206,O=C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1,0.0,valid,O=C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1,O=C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1,O=C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1,0,,included_representative,M_cd1f11329cfe031f,calibration
1278,TOX26201,C[C@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H](C)N1,0.0,valid,C[C@@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,CC1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1,O=c1ccn(C2CC2)c2cc(N3CCNCC3)ccc12,0,,included_representative,M_71994169d8a96ec3,calibration
1279,TOX26200,COc1ccc(Cc2cnc(N)nc2N)cc1OC,0.0,valid,COc1ccc(Cc2cnc(N)nc2N)cc1OC,COc1ccc(Cc2cnc(N)nc2N)cc1OC,c1ccc(Cc2cncnc2)cc1,0,,included_representative,M_39bf6dcf79fb083d,train
1280,TOX26751,C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,,valid,C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)C(N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N)C(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O,O=C1CCC23CCCCCC(CCC2)C13,0,,missing_label,,
1281,TOX26202,Cc1cnc(C(=O)O)c[n+]1[O-],0.0,valid,Cc1cnc(C(=O)O)c[n+]1[O-],Cc1cnc(C(=O)O)c[n+]1[O-],c1c[nH+]ccn1,0,,included_representative,M_c0dc5a858a9b1a61,train
1282,TOX29283,O=C1c2ccccc2C(=O)c2cc(O)ccc21,1.0,valid,O=C1c2ccccc2C(=O)c2cc(O)ccc21,O=C1c2ccccc2C(=O)c2cc(O)ccc21,O=C1c2ccccc2C(=O)c2ccccc21,0,,included_representative,M_119eca601f7e8c2f,test
1283,TOX4318,CCNc1nc(NC(C)(C)C)nc(SC)n1,1.0,valid,CCNc1nc(NC(C)(C)C)nc(SC)n1,CCNc1nc(NC(C)(C)C)nc(SC)n1,c1ncncn1,0,,included_representative,M_6f92b5eec7f1eb0e,train
1284,TOX4316,CNC(=O)N(C)c1nnc(C(C)(C)C)s1,0.0,valid,CNC(=O)N(C)c1nnc(C(C)(C)C)s1,CNC(=O)N(C)c1nnc(C(C)(C)C)s1,c1nncs1,0,,included_representative,M_478b369bf7b12877,test
1285,TOX4317,Cc1[nH]c(=O)n(C(C)(C)C)c(=O)c1Cl,0.0,valid,Cc1[nH]c(=O)n(C(C)(C)C)c(=O)c1Cl,Cc1[nH]c(=O)n(C(C)(C)C)c(=O)c1Cl,O=c1cc[nH]c(=O)[nH]1,0,,included_representative,M_0e66e07cc6929cbc,calibration
1286,TOX4315,CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1,0.0,valid,CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1,CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1,c1ccc(CCn2cncn2)cc1,0,,included_representative,M_f16e1caf3e06a3fe,test
1287,TOX4311,O=C([O-])CF,0.0,valid,O=C(O)CF,O=C(O)CF,__ACYCLIC__,0,,included_representative,M_371ad6532024cd0d,train
1288,TOX7959,CCCCOCC(C)OCC(C)O,0.0,valid,CCCCOCC(C)OCC(C)O,CCCCOCC(C)OCC(C)O,__ACYCLIC__,0,,included_representative,M_de1efe73850d62ae,train
1289,TOX7950,C=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)C=C,0.0,valid,C=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)C=C,C=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)C=C,__ACYCLIC__,0,,included_representative,M_d927794cccc51f4e,train
1290,TOX7955,C=CC(=O)OCCCCCC(C)C,0.0,valid,C=CC(=O)OCCCCCC(C)C,C=CC(=O)OCCCCCC(C)C,__ACYCLIC__,0,,included_representative,M_820ebcc7575819c2,train
1291,TOX4031,Cl/C=C/Cl,0.0,valid,Cl/C=C/Cl,ClC=CCl,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_6d500446d042091b,train
1292,TOX4030,Cl/C=C\Cl,0.0,valid,Cl/C=C\Cl,ClC=CCl,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_6d500446d042091b,train
1293,TOX4035,O=C(O)CCCOc1ccc(Cl)cc1Cl,,valid,O=C(O)CCCOc1ccc(Cl)cc1Cl,O=C(O)CCCOc1ccc(Cl)cc1Cl,c1ccccc1,0,,missing_label,M_ec1c682ef124495d,train
1294,TOX889,C=Cc1ccc(C)cc1,0.0,valid,C=Cc1ccc(C)cc1,C=Cc1ccc(C)cc1,c1ccccc1,0,,included_representative,M_3973948775798be2,train
1295,TOX4038,OCC(Cl)CCl,0.0,valid,OCC(Cl)CCl,OCC(Cl)CCl,__ACYCLIC__,0,,included_representative,M_56ef1e6b5283fb41,train
1296,TOX3323,OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,0.0,valid,OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,OCCN1CC(O)C(O)C(O)C1CO,C1CCNCC1,0,,included_representative,M_114e3bf5356f220c,test
1297,TOX6446,CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC,0.0,valid,CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC,CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC,__ACYCLIC__,0,,included_representative,M_fb5915c7b238e31a,train
1298,TOX21468,NC(=O)Nc1ccc(Cl)c(Cl)c1,1.0,valid,NC(=O)Nc1ccc(Cl)c(Cl)c1,NC(=O)Nc1ccc(Cl)c(Cl)c1,c1ccccc1,0,,included_representative,M_d068289ff320d518,train
1299,TOX21460,O=C(O)c1cccc(C(F)(F)F)c1,0.0,valid,O=C(O)c1cccc(C(F)(F)F)c1,O=C(O)c1cccc(C(F)(F)F)c1,c1ccccc1,0,,included_representative,M_47a369e35f684267,train
1300,TOX21461,O=S1(=O)CC(Cl)(Cl)C(Cl)(Cl)C1,,valid,O=S1(=O)CC(Cl)(Cl)C(Cl)(Cl)C1,O=S1(=O)CC(Cl)(Cl)C(Cl)(Cl)C1,O=S1(=O)CCCC1,0,,missing_label,,
1301,TOX27645,COC(=O)c1ccc(OC)cc1,0.0,valid,COC(=O)c1ccc(OC)cc1,COC(=O)c1ccc(OC)cc1,c1ccccc1,0,,included_representative,M_20b1f3d018f38127,train
1302,TOX7122,COC(OC)OC,0.0,valid,COC(OC)OC,COC(OC)OC,__ACYCLIC__,0,,included_representative,M_d431cd4278380475,train
1303,TOX21467,O=C(O)c1snc(Cl)c1Cl,0.0,valid,O=C(O)c1snc(Cl)c1Cl,O=C(O)c1snc(Cl)c1Cl,c1cnsc1,0,,included_representative,M_f66e4cb05a7cb292,train
1304,TOX10384,Nc1ccc(Cl)cc1[N+](=O)[O-],1.0,valid,Nc1ccc(Cl)cc1[N+](=O)[O-],Nc1ccc(Cl)cc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_0a957fc46d812763,train
1305,TOX27404,CN(C)CCN(Cc1cccs1)c1ccccn1.CN(C)CCN(Cc1cccs1)c1ccccn1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
1306,TOX27405,CCCC(=O)OCCC(C)CCC=C(C)C,0.0,valid,CCCC(=O)OCCC(C)CCC=C(C)C,CCCC(=O)OCCC(C)CCC=C(C)C,__ACYCLIC__,0,,included_representative,M_c7c1127fb8d56177,train
1307,TOX27406,C=CCc1ccc(OC(=O)Cc2ccccc2)c(OC)c1,0.0,valid,C=CCc1ccc(OC(=O)Cc2ccccc2)c(OC)c1,C=CCc1ccc(OC(=O)Cc2ccccc2)c(OC)c1,O=C(Cc1ccccc1)Oc1ccccc1,0,,included_representative,M_dc95ed86fb31a69a,calibration
1308,TOX27159,Cc1ccc(OC(=O)CC(C)C)cc1,0.0,valid,Cc1ccc(OC(=O)CC(C)C)cc1,Cc1ccc(OC(=O)CC(C)C)cc1,c1ccccc1,0,,included_representative,M_98d066135681851b,train
1309,TOX27156,CCC(C)C1N=C(C)C(C)S1,0.0,valid,CCC(C)C1N=C(C)C(C)S1,CCC(C)C1N=C(C)C(C)S1,C1=NCSC1,0,,included_representative,M_8a1349cdba107e04,test
1310,TOX27157,CCCC(=O)C(CC)Sc1ccoc1C,0.0,valid,CCCC(=O)C(CC)Sc1ccoc1C,CCCC(=O)C(CC)Sc1ccoc1C,c1ccoc1,0,,included_representative,M_18db0edd199a42af,calibration
1311,TOX4787,Cc1nc2ccc(Cl)cc2[nH]1,0.0,valid,Cc1nc2cc(Cl)ccc2[nH]1,Cc1nc2cc(Cl)ccc2[nH]1,c1ccc2[nH]cnc2c1,0,,included_representative,M_51b1be0042e056cd,calibration
1312,TOX27155,N[C@@H](CCC(=O)O)C(=O)O,0.0,valid,NC(CCC(=O)O)C(=O)O,NC(CCC(=O)O)C(=O)O,__ACYCLIC__,0,,included_representative,M_145337c1b569bacc,train
1313,TOX27152,CCCC(=O)OC/C=C(\C)CCC=C(C)C,0.0,valid,CCCC(=O)OC/C=C(\C)CCC=C(C)C,CCCC(=O)OCC=C(C)CCC=C(C)C,__ACYCLIC__,0,,included_representative,M_54719a18fc705036,train
1314,TOX27150,CC(C)(C)OC(=O)c1ccccc1C(=O)O,0.0,valid,CC(C)(C)OC(=O)c1ccccc1C(=O)O,CC(C)(C)OC(=O)c1ccccc1C(=O)O,c1ccccc1,0,,included_representative,M_fe10ea03fb6fa90b,train
1315,TOX31564,COc1cc(/C=C/C(N)=O)cc(OC)c1OC,,valid,COc1cc(/C=C/C(N)=O)cc(OC)c1OC,COc1cc(C=CC(N)=O)cc(OC)c1OC,c1ccccc1,0,,missing_label,,
1316,TOX31565,CCOc1nc(=O)c(F)c[nH]1,,valid,CCOc1nc(=O)c(F)c[nH]1,CCOc1nc(=O)c(F)c[nH]1,O=c1cc[nH]cn1,0,,missing_label,,
1317,TOX31566,N#CC1(c2ccc(F)cc2)CCC(=O)CC1,,valid,N#CC1(c2ccc(F)cc2)CCC(=O)CC1,N#CC1(c2ccc(F)cc2)CCC(=O)CC1,O=C1CCC(c2ccccc2)CC1,0,,missing_label,,
1318,TOX31567,Cc1ccc(C(C)OC(=O)C2(C)CCC(C(=O)O)C2(C)C)cc1.OCCNCCO,,multiple_carbon_fragments,,,,0,,missing_label,,
1319,TOX31560,CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O,,valid,CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O,CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O,O=c1oc2ccccc2cc1Cc1cc2ccccc2oc1=O,0,,missing_label,,
1320,TOX31561,O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2,,valid,O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2,O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2,O=C1c2ccccc2COc2ccccc21,0,,missing_label,,
1321,TOX31562,Nc1ncnc2c1ncn2Cc1c(F)cccc1Cl,,valid,Nc1ncnc2c1ncn2Cc1c(F)cccc1Cl,Nc1ncnc2c1ncn2Cc1c(F)cccc1Cl,c1ccc(Cn2cnc3cncnc32)cc1,0,,missing_label,,
1322,TOX31563,NC(=O)NC1N=C(O[AlH3](O)O)NC1=O,,invalid_smiles,,,,0,,missing_label,,
1323,TOX31568,COCCc1ccc(OCC2CO2)cc1,,valid,COCCc1ccc(OCC2CO2)cc1,COCCc1ccc(OCC2CO2)cc1,c1ccc(OCC2CO2)cc1,0,,missing_label,,
1324,TOX31569,C#Cc1ccc(-c2ccccc2F)cc1,,valid,C#Cc1ccc(-c2ccccc2F)cc1,C#Cc1ccc(-c2ccccc2F)cc1,c1ccc(-c2ccccc2)cc1,0,,missing_label,,
1325,TOX20757,CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1,1.0,valid,CC1(COc2ccc(Cc3sc(=O)[nH]c3O)cc2)CCCCC1,CC1(COc2ccc(Cc3sc(=O)[nH]c3O)cc2)CCCCC1,O=c1[nH]cc(Cc2ccc(OCC3CCCCC3)cc2)s1,0,,included_representative,M_d11244c70a8ecf60,calibration
1326,TOX20751,CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,0.0,valid,CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,c1ccc2c(c1)Cc1ccccc1-2,0,,included_representative,M_d180806f512e1378,test
1327,TOX20750,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0.0,valid,C[C@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_4562ff1b6cba63fa,train
1328,TOX20758,CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21,1.0,valid,CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21,CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21,O=C(Nc1ccccc1)c1ccc2c(c1)CCCC2,0,,included_representative,M_85c67a1329ee78a4,calibration
1329,TOX24834,CP(=O)([O-])OCCC[Si](O)(O)O,,valid,CP(=O)(O)OCCC[Si](O)(O)O,CP(=O)(O)OCCC[Si](O)(O)O,__ACYCLIC__,0,,missing_label,,
1330,TOX24835,N#Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1,,valid,N#Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1,N#Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1,O=C(Cc1ccccc1)c1ccccc1,0,,missing_label,,
1331,TOX24836,O=C(c1ccc(O)cc1)c1ccc(O)cc1O,1.0,valid,O=C(c1ccc(O)cc1)c1ccc(O)cc1O,O=C(c1ccc(O)cc1)c1ccc(O)cc1O,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_633c7a4d067abbee,test
1332,TOX24837,OCCC1CCCCN1,,valid,OCCC1CCCCN1,OCCC1CCCCN1,C1CCNCC1,0,,missing_label,,
1333,TOX24830,CC(C)(O)C(=O)c1ccccc1,0.0,valid,CC(C)(O)C(=O)c1ccccc1,CC(C)(O)C(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_c67d013e55846446,train
1334,TOX24831,CCCCOC(=O)C(C)OC(=O)CCC,0.0,valid,CCCCOC(=O)C(C)OC(=O)CCC,CCCCOC(=O)C(C)OC(=O)CCC,__ACYCLIC__,0,,included_representative,M_4e5ec03723be1fe5,train
1335,TOX24832,COC(C=C(C)CCC=C(C)C)OC,0.0,valid,COC(C=C(C)CCC=C(C)C)OC,COC(C=C(C)CCC=C(C)C)OC,__ACYCLIC__,0,,included_representative,M_961e21bf96a8deb2,train
1336,TOX24833,CCC(=O)OC(C)(C)C1CC=C(C)CC1,0.0,valid,CCC(=O)OC(C)(C)C1CC=C(C)CC1,CCC(=O)OC(C)(C)C1CC=C(C)CC1,C1=CCCCC1,0,,included_representative,M_c4d0a0f4a6acaf23,calibration
1337,TOX24839,C=C[Si](OC(=C)C)(OC(=C)C)OC(=C)C,0.0,valid,C=C[Si](OC(=C)C)(OC(=C)C)OC(=C)C,C=C[Si](OC(=C)C)(OC(=C)C)OC(=C)C,__ACYCLIC__,0,,included_representative,M_7cacba2e5b8e1c15,train
1338,TOX21809,O=S(=O)(O)NC1CCCCC1,0.0,valid,O=S(=O)(O)NC1CCCCC1,O=S(=O)(O)NC1CCCCC1,C1CCCCC1,0,,included_representative,M_8aba64e2dc7173fc,calibration
1339,TOX31629,C/C=C(C(=C/C)/c1ccc(OC(C)=O)cc1)\c1ccc(OC(C)=O)cc1,,valid,C/C=C(/C(=C/C)c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1,CC=C(C(=CC)c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1,C=C(C(=C)c1ccccc1)c1ccccc1,0,,missing_label,,
1340,TOX31628,Nc1ccc(C(=O)N2CC3CC(CN(Cc4ccccc4)C3)C2)cc1,,valid,Nc1ccc(C(=O)N2CC3CC(CN(Cc4ccccc4)C3)C2)cc1,Nc1ccc(C(=O)N2CC3CC(CN(Cc4ccccc4)C3)C2)cc1,O=C(c1ccccc1)N1CC2CC(CN(Cc3ccccc3)C2)C1,0,,missing_label,,
1341,TOX4701,CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,,valid,CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,0,,missing_label,,
1342,TOX31625,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C[C@H]3C[C@@H]12,,valid,CN(C)C1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4C[C@H]3C[C@@H]12,CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4CC3CC12,O=C1CC(=O)C2C(=O)C3C(=O)c4ccccc4CC3CC2C1,0,,missing_label,,
1343,TOX31624,Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,,valid,Cc1oc(=O)oc1COC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)[C@H]2SC1(C)C,Cc1oc(=O)oc1COC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C,O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OCc3coc(=O)o3)CSC12,0,,missing_label,,
1344,TOX31623,CC#C[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,,valid,CC#C[C@]1(O)CC[C@H]2[C@@H]3CC(C)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,CC#CC1(O)CCC2C3CC(C)=C4CC(=O)CCC4(C)C3CCC21C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,missing_label,,
1345,TOX31622,CCOC(=O)C(=O)CCCCCCl,,valid,CCOC(=O)C(=O)CCCCCCl,CCOC(=O)C(=O)CCCCCCl,__ACYCLIC__,0,,missing_label,,
1346,TOX31621,Nc1ccc(Cl)cc1C(=O)c1ccccc1F,,valid,Nc1ccc(Cl)cc1C(=O)c1ccccc1F,Nc1ccc(Cl)cc1C(=O)c1ccccc1F,O=C(c1ccccc1)c1ccccc1,0,,missing_label,,
1347,TOX31620,Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,,valid,Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,c1ccc(-c2cncnc2)cc1,0,,missing_label,,
1348,TOX4702,CC(C)(C)c1ccc(OCC2CO2)cc1,0.0,valid,CC(C)(C)c1ccc(OCC2CO2)cc1,CC(C)(C)c1ccc(OCC2CO2)cc1,c1ccc(OCC2CO2)cc1,0,,included_representative,M_f1ff0caf80e9fab4,train
1349,TOX2974,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,0.0,valid,CC(=O)C1CC[C@H]2C3=CC=C4CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,CC(=O)C1CCC2C3=CC=C4CC(=O)CCC4(C)C3CCC12C,O=C1CCC2C(=CC=C3C4CCCC4CCC32)C1,0,,included_representative,M_0739216ad9a936c8,calibration
1350,TOX2975,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,0.0,valid,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,0,,included_representative,M_d72a94465c4c23e7,train
1351,TOX1440,C=CN1CCCC1=O,0.0,valid,C=CN1CCCC1=O,C=CN1CCCC1=O,O=C1CCCN1,0,,included_representative,M_502bd23f3ce8c835,test
1352,TOX1442,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,0.0,valid,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O,C1CCCCC1,0,,included_representative,M_a6cfe9a8c0baba4a,calibration
1353,TOX1552,C1CCCCCCCCCCC1,0.0,valid,C1CCCCCCCCCCC1,C1CCCCCCCCCCC1,C1CCCCCCCCCCC1,0,,included_representative,M_900e202744875aec,calibration
1354,TOX1446,Cc1cccc(C)c1,0.0,valid,Cc1cccc(C)c1,Cc1cccc(C)c1,c1ccccc1,0,,included_representative,M_f666b55c117f3166,train
1355,TOX1448,Cc1ccc(N)c(C)c1,0.0,valid,Cc1ccc(N)c(C)c1,Cc1ccc(N)c(C)c1,c1ccccc1,0,,included_representative,M_45aebed1017d81f7,train
1356,TOX4800,Oc1cccc(Cl)c1,,valid,Oc1cccc(Cl)c1,Oc1cccc(Cl)c1,c1ccccc1,0,,missing_label,,
1357,TOX9279,O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1,0.0,valid,O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1,O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1,c1ccccc1,0,,included_representative,M_49531dbf3e6f277e,train
1358,TOX9277,Nc1c(S(=O)(=O)[O-])cc(Br)c2c1C(=O)c1ccccc1C2=O,,valid,Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O,Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O,O=C1c2ccccc2C(=O)c2ccccc21,0,,missing_label,,
1359,TOX2605,CC(C)CCON=O,0.0,valid,CC(C)CCON=O,CC(C)CCON=O,__ACYCLIC__,0,,included_representative,M_f10aea81d5dc1658,train
1360,TOX2062,CC(=O)C(C)C,0.0,valid,CC(=O)C(C)C,CC(=O)C(C)C,__ACYCLIC__,0,,included_representative,M_d77e5e25d7f4c1b8,train
1361,TOX2060,O=Cc1ccccc1[N+](=O)[O-],,valid,O=Cc1ccccc1[N+](=O)[O-],O=Cc1ccccc1[N+](=O)[O-],c1ccccc1,0,,missing_label,,
1362,TOX2061,O=Cc1ccc([N+](=O)[O-])cc1,0.0,valid,O=Cc1ccc([N+](=O)[O-])cc1,O=Cc1ccc([N+](=O)[O-])cc1,c1ccccc1,0,,included_representative,M_eba430b0aa0b6340,train
1363,TOX14383,COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)[O-])n1,0.0,valid,COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O)n1,COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O)n1,c1cnc(Oc2cccc(Oc3ncccn3)c2)nc1,0,,included_representative,M_3f1825067f59b5dd,test
1364,TOX14382,CC(C)=C[C@@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,0.0,valid,CC(C)=C[C@@H]1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,O=C(OCc1coc(Cc2ccccc2)c1)C1CC1,0,,included_representative,M_9c68e50dd14470e0,train
1365,TOX28579,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,,valid,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,O=C(c1ccccc1)c1coc2ccccc12,0,,missing_label,,
1366,TOX28578,CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1,,multiple_carbon_fragments,,,,0,,missing_label,,
1367,TOX28571,COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1OP(=O)(O)O,0.0,valid,COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)C32)OCO4)cc(OC)c1OP(=O)(O)O,COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1OP(=O)(O)O,O=C1OCC2C(OC3CCC4OCOCC4O3)c3cc4c(cc3C(c3ccccc3)C12)OCO4,0,,included_representative,M_5097a43dda9310a8,calibration
1368,TOX28570,C[C@H]1NCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21,,valid,C[C@H]1NCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21,CC1NCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21,O=c1ccn(C2CC2)c2cc(-c3ccc4c(c3)CNC4)ccc12,0,,missing_label,,
1369,TOX28573,CNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-].[Gd+3],,valid,CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)O,CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)O,__ACYCLIC__,1,,missing_label,,
1370,TOX28572,Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Ag+],0.0,valid,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,O=S(=O)(Nc1ncccn1)c1ccccc1,1,,included_representative,M_c9161eebdaae1f7e,calibration
1371,TOX28575,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)=O)C1c1ccccc1[N+](=O)[O-],1.0,valid,COC(=O)C1=C(C)N=C(C)C(C(=O)OCC(C)=O)C1c1ccccc1[N+](=O)[O-],COC(=O)C1=C(C)N=C(C)C(C(=O)OCC(C)=O)C1c1ccccc1[N+](=O)[O-],C1=CC(c2ccccc2)CC=N1,0,,included_representative,M_926adbca5b6e65f8,calibration
1372,TOX28574,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,0.0,valid,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)OCCC(C)(C)O)CC(O)CC1O,C=C1CCCCC1=CC=C1CCCC2CCCC12,0,,included_representative,M_b2b55674b05aab50,calibration
1373,TOX28576,Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,,valid,Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,c1ccc(-c2nccs2)cc1,0,,missing_label,,
1374,TOX25128,COc1ccc(C(=O)N2CCCC2=O)cc1,0.0,valid,COc1ccc(C(=O)N2CCCC2=O)cc1,COc1ccc(C(=O)N2CCCC2=O)cc1,O=C1CCCN1C(=O)c1ccccc1,0,,included_representative,M_f35c66ae7c876ee6,test
1375,TOX25120,CC(C)(C)NCC(O)c1ccc(O)c(CO)n1,0.0,valid,CC(C)(C)NCC(O)c1ccc(O)c(CO)n1,CC(C)(C)NCC(O)c1ccc(O)c(CO)n1,c1ccncc1,0,,included_representative,M_b2372d1ddef52fc9,train
1376,TOX25122,CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1,,valid,CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1,CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1,c1ccccc1,0,,missing_label,,
1377,TOX25125,CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O,,valid,Cc1c(C)c(O)c(C=CCCC#CCCCC#CCO)c(C)c1O,Cc1c(C)c(O)c(C=CCCC#CCCCC#CCO)c(C)c1O,c1ccccc1,0,,missing_label,,
1378,TOX25127,C=CCc1ccccc1OCC(O)CNC(C)C,,valid,C=CCc1ccccc1OCC(O)CNC(C)C,C=CCc1ccccc1OCC(O)CNC(C)C,c1ccccc1,0,,missing_label,,
1379,TOX3103,CC(C)(C)c1nnc(NS(=O)(=O)c2ccccc2)s1,1.0,valid,CC(C)(C)c1nnc(NS(=O)(=O)c2ccccc2)s1,CC(C)(C)c1nnc(NS(=O)(=O)c2ccccc2)s1,O=S(=O)(Nc1nncs1)c1ccccc1,0,,included_representative,M_2f1982670081a78c,calibration
1380,TOX57,Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O,1.0,valid,Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O,Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O,O=C1c2ccccc2C(=O)c2ccccc21,0,,included_representative,M_4ca52365b30c8d4a,test
1381,TOX54,CCn1c2ccccc2c2cc(N)ccc21,1.0,valid,CCn1c2ccccc2c2cc(N)ccc21,CCn1c2ccccc2c2cc(N)ccc21,c1ccc2c(c1)[nH]c1ccccc12,0,,included_representative,M_53a4ef0199b4ff37,train
1382,TOX53,CCOc1ccc(NC(C)=O)cc1N,,valid,CCOc1ccc(NC(C)=O)cc1N,CCOc1ccc(NC(C)=O)cc1N,c1ccccc1,0,,missing_label,,
1383,TOX52,Nc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O,1.0,valid,Nc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O,Nc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O,O=C1c2ccccc2C(=O)c2ccccc21,0,,included_representative,M_f1919d550dff1bcd,test
1384,TOX58,Nc1nnc(-c2ccc([N+](=O)[O-])o2)o1,,valid,Nc1nnc(-c2ccc([N+](=O)[O-])o2)o1,Nc1nnc(-c2ccc([N+](=O)[O-])o2)o1,c1coc(-c2nnco2)c1,0,,missing_label,,
1385,TOX18725,CCCCCCCCCCCCCCBr,0.0,valid,CCCCCCCCCCCCCCBr,CCCCCCCCCCCCCCBr,__ACYCLIC__,0,,included_representative,M_f76211980f4f2409,train
1386,TOX12533,CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F,1.0,valid,CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F,CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F,c1ccc(-c2ccc[nH]2)cc1,0,,included_representative,M_ba90eac9a1f9f1af,calibration
1387,TOX28759,Cn1cc(S(C)=O)c(=O)c2ccc(F)cc21,0.0,valid,Cn1cc([S+](C)[O-])c(=O)c2ccc(F)cc21,Cn1cc([S+](C)[O-])c(=O)c2ccc(F)cc21,O=c1cc[nH]c2ccccc12,0,,included_representative,M_46cbad95a3455647,train
1388,TOX28758,c1ccc2c(CCC3CCNCC3)c[nH]c2c1,,valid,c1ccc2c(CCC3CCNCC3)c[nH]c2c1,c1ccc2c(CCC3CCNCC3)c[nH]c2c1,c1ccc2c(CCC3CCNCC3)c[nH]c2c1,0,,missing_label,,
1389,TOX28755,CC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1,0.0,valid,CC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1,CC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1,O=C(COc1ccccc1)N1CCCCC1,0,,included_representative,M_4f373e06b2930e62,test
1390,TOX28754,C/C(=N\O)c1ccc(OCC(=O)N2CCCCC2)cc1,0.0,valid,CC(=NO)c1ccc(OCC(=O)N2CCCCC2)cc1,CC(=NO)c1ccc(OCC(=O)N2CCCCC2)cc1,O=C(COc1ccccc1)N1CCCCC1,0,,included_representative,M_cb0de18ad5f724fd,test
1391,TOX28757,O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21,0.0,valid,O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21,O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21,c1ccc2c(c1)CCc1ccccc1C2,0,,included_representative,M_24fd1469e50c9b58,calibration
1392,TOX28756,O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl,0.0,valid,O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl,O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_3523cbba93cdc57f,train
1393,TOX28751,CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1,0.0,valid,CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1,CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1,c1ccccc1,0,,included_representative,M_4fd704eff77b19cc,train
1394,TOX28750,CCC(=O)O[C@H]1[C@@H](N2CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@@H](N5CCCCC5)C[C@]4(C)[C@H]3CC[C@@]21C,0.0,valid,CCC(=O)O[C@H]1[C@@H](N2CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@@H](N5CCCCC5)C[C@]4(C)[C@H]3CC[C@@]21C,CCC(=O)OC1C(N2CCCCC2)CC2C3CCC4CC(OC(C)=O)C(N5CCCCC5)CC4(C)C3CCC21C,C1CCN(C2CCC3CCC4C5CC(N6CCCCC6)CC5CCC4C3C2)CC1,0,,included_representative,M_5c9e13b2f77babc2,calibration
1395,TOX28753,COc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1,0.0,valid,COc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1,COc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1,O=C(c1ccccc1)c1c[nH]c2ccccc12,0,,included_representative,M_11e7f1bdb9901224,test
1396,TOX28752,Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1,0.0,valid,Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1,Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1,c1ccc(-n2ccnc2)cc1,0,,included_representative,M_e5b22a4ede539f76,calibration
1397,TOX898,CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12,0.0,valid,C=c1c(N)c(O)c2c(c1O)N1C[C@@H]3N[C@@H]3[C@]1(OC)C=2COC(N)=O,C=c1c(N)c(O)c2c(c1O)N1CC3NC3C1(OC)C=2COC(N)=O,C=c1ccc2c(c1)N1CC3NC3C1C=2,0,,included_representative,M_018e33ad39ad5d5d,train
1398,TOX899,O=[Mo](=O)=O,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
1399,TOX7133,CCOP(=S)(S)OCC,0.0,valid,CCOP(=S)(S)OCC,CCOP(=S)(S)OCC,__ACYCLIC__,0,,included_representative,M_3b91f74be897f880,train
1400,TOX7131,c1nc[nH]n1,0.0,valid,c1nc[nH]n1,c1nc[nH]n1,c1nc[nH]n1,0,,included_representative,M_32ca2262b0d7bc62,test
1401,TOX895,ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl,0.0,valid,ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl,ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl,C1C2C3C4CC5C3C1C5C24,0,,included_representative,M_b5a28838fa5037ab,calibration
1402,TOX7137,CCCCCCCC/C=C\CCCCCCCC(N)=O,1.0,valid,CCCCCCCC/C=C\CCCCCCCC(N)=O,CCCCCCCCC=CCCCCCCCC(N)=O,__ACYCLIC__,0,,included_representative,M_eb9d4bd64e4fd830,train
1403,TOX893,CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1,0.0,valid,CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1,CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1,c1ccccc1,0,,included_representative,M_a0f41378ea956978,train
1404,TOX890,Cc1cc(=O)[nH]c(=S)[nH]1,0.0,valid,Cc1cc(=O)[nH]c(=S)[nH]1,Cc1cc(=O)[nH]c(=S)[nH]1,O=c1cc[nH]c(=S)[nH]1,0,,included_representative,M_2230e92797b90875,test
1405,TOX7134,CCCCC(CC)COP(=O)(O)OCC(CC)CCCC,1.0,valid,CCCCC(CC)COP(=O)(O)OCC(CC)CCCC,CCCCC(CC)COP(=O)(O)OCC(CC)CCCC,__ACYCLIC__,0,,included_representative,M_a9510a47fbf4e3cd,train
1406,TOX3333,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl,1.0,valid,C[C@@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl,CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl,O=C1C=CC2C(=CCC3C2CCC2C(OC(=O)c4ccco4)CCC23)C1,0,,included_representative,M_def66d9ce4c20da7,calibration
1407,TOX1771,CCC(C)(C)c1ccc(O)cc1,1.0,valid,CCC(C)(C)c1ccc(O)cc1,CCC(C)(C)c1ccc(O)cc1,c1ccccc1,0,,included_representative,M_95bdfc6f1c4647b8,train
1408,TOX4815,Cc1c(N)cccc1Cl,0.0,valid,Cc1c(N)cccc1Cl,Cc1c(N)cccc1Cl,c1ccccc1,0,,included_representative,M_798b20291f0bcaa5,train
1409,TOX4814,Cc1ccc(Cl)cc1,0.0,valid,Cc1ccc(Cl)cc1,Cc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_c87505c7f294f742,train
1410,TOX1770,CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1,1.0,valid,CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1,CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_dbd8782f99217d7a,calibration
1411,TOX1867,Nc1ccc(Br)cc1,0.0,valid,Nc1ccc(Br)cc1,Nc1ccc(Br)cc1,c1ccccc1,0,,included_representative,M_c5903e99b2034bda,train
1412,TOX1866,CCCCOC(=O)CCCCC(=O)OCCCC,0.0,valid,CCCCOC(=O)CCCCC(=O)OCCCC,CCCCOC(=O)CCCCC(=O)OCCCC,__ACYCLIC__,0,,included_representative,M_477be6fd2b850712,train
1413,TOX1864,Cc1ccc(O)c(C)c1,0.0,valid,Cc1ccc(O)c(C)c1,Cc1ccc(O)c(C)c1,c1ccccc1,0,,included_representative,M_a5327da4983b7176,train
1414,TOX25745,COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC,0.0,valid,COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC,COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC,O=C1Cc2ccccc2CCN1CCCNCCc1ccccc1,0,,included_representative,M_f1436dd43b6ed45a,calibration
1415,TOX1869,Cc1ccc(O)cc1,0.0,valid,Cc1ccc(O)cc1,Cc1ccc(O)cc1,c1ccccc1,0,,included_representative,M_6f1b3105ba84bd88,train
1416,TOX1868,Cc1ccc(C)cc1,0.0,valid,Cc1ccc(C)cc1,Cc1ccc(C)cc1,c1ccccc1,0,,included_representative,M_da8f08afbbddb678,train
1417,TOX25746,COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@@](O)(c3ccccc3Cl)[C@H]2C(=O)N2CCC[C@@H]2C(N)=O)cc1OC,0.0,valid,COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@@](O)(c3ccccc3Cl)C2C(=O)N2CCCC2C(N)=O)cc1OC,COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3C(O)(c3ccccc3Cl)C2C(=O)N2CCCC2C(N)=O)cc1OC,O=C(C1C(c2ccccc2)c2ccccc2N1S(=O)(=O)c1ccccc1)N1CCCC1,0,,included_representative,M_5e5903a10755b4bd,train
1418,TOX21889,O=[PH](Oc1ccccc1)Oc1ccccc1,0.0,valid,O=[PH](Oc1ccccc1)Oc1ccccc1,O=[PH](Oc1ccccc1)Oc1ccccc1,O=[PH](Oc1ccccc1)Oc1ccccc1,0,,included_representative,M_908c711887c97296,train
1419,TOX321,C[NH+](C)CCC(c1ccc(Cl)cc1)c1ccccn1,0.0,valid,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,c1ccc(Cc2ccccn2)cc1,0,,consistent_duplicate_collapsed,M_aa2a1238319f36cc,calibration
1420,TOX322,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,0.0,valid,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_6692c3b64d343f3b,train
1421,TOX325,C[N+](C)(C)CCO,0.0,valid,C[N+](C)(C)CCO,C[N+](C)(C)CCO,__ACYCLIC__,0,,included_representative,M_ee2f222c864a3340,train
1422,TOX326,O=[Cr]O[Cr]=O,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
1423,TOX327,[Cr+3],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
1424,TOX328,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,1.0,valid,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,O=C1c2ccccc2C(=O)c2ccccc21,0,,included_representative,M_c0c3b108dfa28247,test
1425,TOX329,CN/C(=N\C#N)NCCSCc1nc[nH]c1C,0.0,valid,CN=C(NC#N)NCCSCc1[nH]cnc1C,CN=C(NC#N)NCCSCc1[nH]cnc1C,c1c[nH]cn1,0,,included_representative,M_c973887c5ef8bd85,test
1426,TOX7540,CCCCNS(=O)(=O)c1ccccc1,0.0,valid,CCCCNS(=O)(=O)c1ccccc1,CCCCNS(=O)(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_1859cb4d4a729e93,train
1427,TOX7546,C=C(C)c1cccc(C(=C)C)c1,0.0,valid,C=C(C)c1cccc(C(=C)C)c1,C=C(C)c1cccc(C(=C)C)c1,c1ccccc1,0,,included_representative,M_1f0b22809ca4241b,train
1428,TOX7544,CC=CC(=O)O,0.0,valid,CC=CC(=O)O,CC=CC(=O)O,__ACYCLIC__,0,,included_representative,M_6c231320c7eb214f,train
1429,TOX21253,CC1OC(=O)C(C)OC1=O,0.0,valid,CC1OC(=O)C(C)OC1=O,CC1OC(=O)C(C)OC1=O,O=C1COC(=O)CO1,0,,included_representative,M_1e1caaf18ed55dbf,train
1430,TOX21252,Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O,1.0,valid,Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O,Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O,O=C1c2ccccc2C(=O)c2ccccc21,0,,included_representative,M_9199455b2f5d05dc,test
1431,TOX21250,CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O,,valid,CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O,CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O,O=C1c2ccccc2C(=O)c2ccccc21,0,,missing_label,,
1432,TOX21256,OCCCCCO,0.0,valid,OCCCCCO,OCCCCCO,__ACYCLIC__,0,,included_representative,M_b0c1010f63db2051,train
1433,TOX21883,CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,1.0,valid,CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,c1ccccc1,0,,included_representative,M_c6783a47fe06e7a4,train
1434,TOX29006,CNC(=N)NC(=O)Nc1c(C)cccc1C,0.0,valid,CN=C(N)NC(=O)Nc1c(C)cccc1C,CN=C(N)NC(=O)Nc1c(C)cccc1C,c1ccccc1,0,,included_representative,M_c3819e9ba0a476c7,train
1435,TOX29004,CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1,,valid,CSc1ccc(C=C2C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1,CSc1ccc(C=C2C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1,C1=Cc2ccccc2C1=Cc1ccccc1,0,,missing_label,,
1436,TOX29002,CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2,0.0,valid,CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2,CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2,O=C1Cc2ccccc2Sc2ccccc21,0,,included_representative,M_2d442f1e82371ba8,train
1437,TOX29003,CC(C(=O)O)c1ccc(C2CCCCC2)c2ccccc12,0.0,valid,CC(C(=O)O)c1ccc(C2CCCCC2)c2ccccc12,CC(C(=O)O)c1ccc(C2CCCCC2)c2ccccc12,c1ccc2c(C3CCCCC3)cccc2c1,0,,included_representative,M_20df4c4b1a9b808c,test
1438,TOX29000,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,,valid,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(N)=O)C(O)C5(CC)C=CCN6CCC43C65)C2)C1,C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24,0,,missing_label,,
1439,TOX29001,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N/O)cc1)C1CCCCC1,0.0,valid,CCOC(=O)CNC(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1,CCOC(=O)CNC(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1,O=C(NCc1ccccc1)C1CCN1C(=O)CC1CCCCC1,0,,included_representative,M_d0bd21211b66a731,test
1440,TOX29008,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,0.0,valid,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,O=C(c1ccco1)N1CCN(c2ncc3ccccc3n2)CC1,0,,included_representative,M_68f29db732339a19,test
1441,TOX29009,[NH3+]c1ccccc1,0.0,valid,Nc1ccccc1,Nc1ccccc1,c1ccccc1,0,,included_representative,M_21e9e6150c40c857,train
1442,TOX21783,NC(=S)c1c(Cl)cccc1Cl,0.0,valid,NC(=S)c1c(Cl)cccc1Cl,NC(=S)c1c(Cl)cccc1Cl,c1ccccc1,0,,included_representative,M_1da8a13d88c5628a,train
1443,TOX27523,CC(C)c1ccc(S(=O)(=O)[O-])cc1,0.0,valid,CC(C)c1ccc(S(=O)(=O)O)cc1,CC(C)c1ccc(S(=O)(=O)O)cc1,c1ccccc1,0,,included_representative,M_448786c6d3993222,train
1444,TOX27527,CCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCC(=O)O,0.0,valid,CCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCC(=O)O,CCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_11e223c6908135a0,train
1445,TOX27526,CCCCCCCCCCCCCCCS(=O)(=O)Oc1ccccc1,0.0,valid,CCCCCCCCCCCCCCCS(=O)(=O)Oc1ccccc1,CCCCCCCCCCCCCCCS(=O)(=O)Oc1ccccc1,c1ccccc1,0,,included_representative,M_39af049fbf39b454,train
1446,TOX27525,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21,0.0,valid,CCC(C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21,C1=CC2=CCCCC2CC1,0,,included_representative,M_e781ec6c03b7056b,test
1447,TOX27524,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,valid,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O,C1CCC(OC2CCCC(OC3CCCCO3)C2)OC1,0,,included_representative,M_70696a9b18e90040,calibration
1448,TOX4662,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,0.0,valid,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43,O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46,0,,included_representative,M_20f436da6c73dc8f,train
1449,TOX11248,c1cc[n+]2c(c1)-c1cccc[n+]1CC2,0.0,valid,c1cc[n+]2c(c1)-c1cccc[n+]1CC2,c1cc[n+]2c(c1)-c1cccc[n+]1CC2,c1cc[n+]2c(c1)-c1cccc[n+]1CC2,0,,included_representative,M_129dc49ef4ab93f0,train
1450,TOX2888,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C,,valid,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C,O=C1CCC2C(C1)CC(=O)C1C3CCCC3C(=O)CC21,0,,missing_label,,
1451,TOX6224,COCCOCCOCCOC,0.0,valid,COCCOCCOCCOC,COCCOCCOCCOC,__ACYCLIC__,0,,included_representative,M_0c6ef69d092a936e,train
1452,TOX2886,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,0.0,valid,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,__ACYCLIC__,0,,included_representative,M_992451a1a66d3007,train
1453,TOX2880,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C,0.0,valid,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C,C#CC1(O)CCC2C3CCC4=Cc5oncc5CC4(C)C3CCC21C,C1=C2CCC3C4CCCC4CCC3C2Cc2cnoc21,0,,included_representative,M_1357694ca39ea83b,train
1454,TOX4660,Cc1ccccc1Br,0.0,valid,Cc1ccccc1Br,Cc1ccccc1Br,c1ccccc1,0,,included_representative,M_3ae4c44a0a8b7077,train
1455,TOX2883,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,1.0,valid,COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(C)=O)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O,COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(C)=O)CC1OC1CC(N)C(O)C(C)O1)C3=O,O=C1C2=C(C(=O)c3cc4ccccc4cc31)C(OC1CCCCO1)CCC2,0,,included_representative,M_aca8a131a5dbdade,calibration
1456,TOX26343,CC(O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,0.0,valid,CC(O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,CC(O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,0,,included_representative,M_0acd52a5d73ba6c0,train
1457,TOX26344,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1,,valid,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1,O=C(Nc1cccc(C(=O)Nc2cccc(C(=O)Nc3cccc4ccccc34)c2)c1)Nc1cccc(C(=O)Nc2cccc(C(=O)Nc3cccc4ccccc34)c2)c1,0,,missing_label,,
1458,TOX26837,CCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12,,valid,CCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12,CCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12,c1ccc2ccccc2c1,0,,missing_label,,
1459,TOX27369,COc1cc(-c2nc(NC(=O)c3cc4cc(C)cc(C)c4n3CC(=O)O)sc2CCC2CCCCC2)c(OC)cc1Cl,,valid,COc1cc(-c2nc(NC(=O)c3cc4cc(C)cc(C)c4n3CC(=O)O)sc2CCC2CCCCC2)c(OC)cc1Cl,COc1cc(-c2nc(NC(=O)c3cc4cc(C)cc(C)c4n3CC(=O)O)sc2CCC2CCCCC2)c(OC)cc1Cl,O=C(Nc1nc(-c2ccccc2)c(CCC2CCCCC2)s1)c1cc2ccccc2[nH]1,0,,missing_label,,
1460,TOX27368,COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)C2=O,0.0,valid,COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)C2=O,COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)C2=O,O=C1c2ccccc2S(=O)(=O)N1COc1cc(=O)n2cccc(OCCN3CCCCC3)c2n1,0,,included_representative,M_55b23cfb29735605,calibration
1461,TOX27360,CCOC(=O)COc1ccc2c(c1)CC(NCC(O)c1cccc(Cl)c1)CC2,,valid,CCOC(=O)COc1ccc2c(c1)CC(NCC(O)c1cccc(Cl)c1)CC2,CCOC(=O)COc1ccc2c(c1)CC(NCC(O)c1cccc(Cl)c1)CC2,c1ccc(CCNC2CCc3ccccc3C2)cc1,0,,missing_label,,
1462,TOX27363,COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC,0.0,valid,COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC,COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC,c1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1,0,,included_representative,M_ff6b02a17defd926,calibration
1463,TOX26835,CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21,,valid,CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21,CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21,C=C1c2ccccc2Cc2ccccc21,0,,missing_label,,
1464,TOX27364,O=C(N[C@H](c1ccccc1)[C@@H]1CN2CCC1CC2)c1c(Cl)ccc(C(F)(F)F)c1Cl,,valid,O=C(N[C@H](c1ccccc1)[C@@H]1CN2CCC1CC2)c1c(Cl)ccc(C(F)(F)F)c1Cl,O=C(NC(c1ccccc1)C1CN2CCC1CC2)c1c(Cl)ccc(C(F)(F)F)c1Cl,O=C(NC(c1ccccc1)C1CN2CCC1CC2)c1ccccc1,0,,missing_label,,
1465,TOX27366,O=C(Nc1ccc2[nH]ccc2c1)c1cc2cc(F)ccc2n1Cc1cccc(F)c1,1.0,valid,O=C(Nc1ccc2[nH]ccc2c1)c1cc2cc(F)ccc2n1Cc1cccc(F)c1,O=C(Nc1ccc2[nH]ccc2c1)c1cc2cc(F)ccc2n1Cc1cccc(F)c1,O=C(Nc1ccc2[nH]ccc2c1)c1cc2ccccc2n1Cc1ccccc1,0,,included_representative,M_9b8d81c3250142ad,test
1466,TOX20324,CNC(=O)Oc1cccc(C(C)C)c1,,valid,CNC(=O)Oc1cccc(C(C)C)c1,CNC(=O)Oc1cccc(C(C)C)c1,c1ccccc1,0,,missing_label,,
1467,TOX20326,O=C(O)CC(O)(CC(=O)O)C(=O)O.Oc1cccc2cccnc12,,multiple_carbon_fragments,,,,0,,missing_label,,
1468,TOX20320,COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-],,valid,COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-],COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-],c1ccc(Oc2ccccc2)cc1,0,,missing_label,,
1469,TOX26418,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,,valid,NC(CSSCC(N)C(=O)O)C(=O)O,NC(CSSCC(N)C(=O)O)C(=O)O,__ACYCLIC__,0,,missing_label,,
1470,TOX26419,CCC(=O)Nc1ccc(O)cc1,0.0,valid,CCC(=O)Nc1ccc(O)cc1,CCC(=O)Nc1ccc(O)cc1,c1ccccc1,0,,included_representative,M_1fcc3c9e35fc40a8,train
1471,TOX26949,CN(C)CCCN1c2ccccc2Sc2ccccc21,,valid,CN(C)CCCN1c2ccccc2Sc2ccccc21,CN(C)CCCN1c2ccccc2Sc2ccccc21,c1ccc2c(c1)Nc1ccccc1S2,0,,missing_label,,
1472,TOX26410,CC(=O)N1C[C@H](O)C[C@H]1C(=O)O,0.0,valid,CC(=O)N1C[C@H](O)CC1C(=O)O,CC(=O)N1CC(O)CC1C(=O)O,C1CCNC1,0,,included_representative,M_511af92a25f98133,calibration
1473,TOX26411,CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC,,valid,CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC,CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC,__ACYCLIC__,0,,missing_label,,
1474,TOX26412,C[C@@H](O)[C@H](N)C(=O)O,,valid,CC(O)C(N)C(=O)O,CC(O)C(N)C(=O)O,__ACYCLIC__,0,,missing_label,,
1475,TOX26413,CN1C(=O)/C(=N/NC(N)=S)c2ccccc21,1.0,valid,Cn1c(O)c(N=NC(N)=S)c2ccccc21,Cn1c(O)c(N=NC(N)=S)c2ccccc21,c1ccc2[nH]ccc2c1,0,,included_representative,M_2cba9da80b3d2612,train
1476,TOX26946,CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C,0.0,valid,CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C,CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C,c1ccccc1,0,,included_representative,M_c64bea1e811023f0,train
1477,TOX26415,CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1,,valid,CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1,CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1,c1ccccc1,0,,missing_label,,
1478,TOX26417,CCNC(=O)/C=C/c1cccc(Br)c1,0.0,valid,CCNC(=O)/C=C/c1cccc(Br)c1,CCNC(=O)C=Cc1cccc(Br)c1,c1ccccc1,0,,included_representative,M_335f76e87c0c2874,train
1479,TOX22259,O=S(=O)(c1ccccc1)c1ccc(Cl)cc1,,valid,O=S(=O)(c1ccccc1)c1ccc(Cl)cc1,O=S(=O)(c1ccccc1)c1ccc(Cl)cc1,O=S(=O)(c1ccccc1)c1ccccc1,0,,missing_label,,
1480,TOX22252,CN(C)c1ccc(SC#N)cc1,,valid,CN(C)c1ccc(SC#N)cc1,CN(C)c1ccc(SC#N)cc1,c1ccccc1,0,,missing_label,,
1481,TOX23848,Cc1cccc(OCC(O)CNC(C)(C)C)c1C,,valid,Cc1cccc(OCC(O)CNC(C)(C)C)c1C,Cc1cccc(OCC(O)CNC(C)(C)C)c1C,c1ccccc1,0,,missing_label,,
1482,TOX22256,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cccnc1,1.0,valid,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cccnc1,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cccnc1,c1ccc(C(c2ccccc2)c2cccnc2)cc1,0,,included_representative,M_f1493e50edd0b7f9,train
1483,TOX22254,CCCCCCCCCCCCCCCC(=O)NCCO,0.0,valid,CCCCCCCCCCCCCCCC(=O)NCCO,CCCCCCCCCCCCCCCC(=O)NCCO,__ACYCLIC__,0,,included_representative,M_e11b83fc7102aaf0,train
1484,TOX27099,CCCCCCC1CCCC(=O)O1,,valid,CCCCCCC1CCCC(=O)O1,CCCCCCC1CCCC(=O)O1,O=C1CCCCO1,0,,missing_label,,
1485,TOX27098,CC(CC=O)c1ccccc1,,valid,CC(CC=O)c1ccccc1,CC(CC=O)c1ccccc1,c1ccccc1,0,,missing_label,,
1486,TOX1164,C1CNCCN1,0.0,valid,C1CNCCN1,C1CNCCN1,C1CNCCN1,0,,included_representative,M_dcbee0ce71a0a74f,calibration
1487,TOX27095,CCOC(=O)CCc1ccccc1,0.0,valid,CCOC(=O)CCc1ccccc1,CCOC(=O)CCc1ccccc1,c1ccccc1,0,,included_representative,M_af165d91437a81be,train
1488,TOX27094,CCOC(=O)CC(=O)c1ccccc1,0.0,valid,CCOC(=O)CC(=O)c1ccccc1,CCOC(=O)CC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_5caccf1382179239,train
1489,TOX27093,CCCCCC#CC(=O)OC,0.0,valid,CCCCCC#CC(=O)OC,CCCCCC#CC(=O)OC,__ACYCLIC__,0,,included_representative,M_d93bf56a09e3634f,train
1490,TOX27092,CC/C=C\CC1=C(C)CCC1=O,,valid,CC/C=C\CC1=C(C)CCC1=O,CCC=CCC1=C(C)CCC1=O,O=C1C=CCC1,0,,missing_label,,
1491,TOX27091,CCC(=O)OC(C)c1ccccc1,0.0,valid,CCC(=O)OC(C)c1ccccc1,CCC(=O)OC(C)c1ccccc1,c1ccccc1,0,,included_representative,M_9c2b622191f9487a,train
1492,TOX27090,Cc1cccc2nccnc12,0.0,valid,Cc1cccc2nccnc12,Cc1cccc2nccnc12,c1ccc2nccnc2c1,0,,included_representative,M_84055e73bbbefaa6,test
1493,TOX31408,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3OC1CC(N2CCOC(OC)C2)C(O)C(C)O1,,valid,COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(=O)CO)CC1OC1CC(N2CCOC(OC)C2)C(O)C(C)O1)C3=O,COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(=O)CO)CC1OC1CC(N2CCOC(OC)C2)C(O)C(C)O1)C3=O,O=C1C2=C(C(=O)c3cc4ccccc4cc31)C(OC1CC(N3CCOCC3)CCO1)CCC2,0,,missing_label,,
1494,TOX1277,C/C=C/C=C/C(=O)O,0.0,valid,CC=CC=CC(=O)O,CC=CC=CC(=O)O,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_7ba418a1d7908cb0,train
1495,TOX2956,CCN(CC)C(=S)[S-],0.0,valid,CCN(CC)C(=S)S,CCN(CC)C(=S)S,__ACYCLIC__,0,,included_representative,M_443d2271b8cb07a1,train
1496,TOX1270,[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-],1.0,valid,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,c1ccc(Sc2ccccc2)cc1,0,,included_representative,M_ef6afcf3bb3686fd,test
1497,TOX10047,Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br,,valid,Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br,Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br,c1ccc(Oc2ccccc2)cc1,0,,missing_label,,
1498,TOX3589,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,0.0,valid,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,c1ccccc1,0,,included_representative,M_1f5d30f36ada8d81,train
1499,TOX9062,CCC(OCCCOC)OC(C)=O,0.0,valid,CCC(OCCCOC)OC(C)=O,CCC(OCCCOC)OC(C)=O,__ACYCLIC__,0,,included_representative,M_adad590f8c8f23c5,train
1500,TOX7300,Cc1cscn1,,valid,Cc1cscn1,Cc1cscn1,c1cscn1,0,,missing_label,,
1501,TOX7301,NC1CCCCC1N,0.0,valid,NC1CCCCC1N,NC1CCCCC1N,C1CCCCC1,0,,included_representative,M_a2fb6105521cbf7a,calibration
1502,TOX7302,O=C(Cl)c1c(Cl)c(Cl)c(C(=O)Cl)c(Cl)c1Cl,0.0,valid,O=C(Cl)c1c(Cl)c(Cl)c(C(=O)Cl)c(Cl)c1Cl,O=C(Cl)c1c(Cl)c(Cl)c(C(=O)Cl)c(Cl)c1Cl,c1ccccc1,0,,included_representative,M_dfe966f3d57b5bf0,train
1503,TOX7304,C[Sn](C)(Cl)Cl,0.0,unsupported_parent_element,,,,0,,unsupported_parent_element,,
1504,TOX7308,CCCCC(CC)C(=O)Cl,0.0,valid,CCCCC(CC)C(=O)Cl,CCCCC(CC)C(=O)Cl,__ACYCLIC__,0,,included_representative,M_cb19b6420e5620e4,train
1505,TOX7309,CCOCCC(=O)OCC,0.0,valid,CCOCCC(=O)OCC,CCOCCC(=O)OCC,__ACYCLIC__,0,,included_representative,M_972ab398d921916a,train
1506,TOX25910,N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2,,valid,N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2,N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2,c1ccc2c(c1)Sc1ccccc1N2CCCN1CCCCC1,0,,missing_label,,
1507,TOX1053,CN(N=O)c1ccccc1,0.0,valid,CN(N=O)c1ccccc1,CN(N=O)c1ccccc1,c1ccccc1,0,,included_representative,M_2a3dfb910a00f7f8,train
1508,TOX1056,O=NN1CCOCC1,0.0,valid,O=NN1CCOCC1,O=NN1CCOCC1,C1COCCN1,0,,included_representative,M_483062bba77e9535,train
1509,TOX4574,NC(=O)Nc1nc2ccccc2[nH]1,,valid,NC(=O)Nc1nc2ccccc2[nH]1,NC(=O)Nc1nc2ccccc2[nH]1,c1ccc2[nH]cnc2c1,0,,missing_label,,
1510,TOX1059,O=NN1CCNCC1,0.0,valid,O=NN1CCNCC1,O=NN1CCNCC1,C1CNCCN1,0,,included_representative,M_040051783f36aac6,calibration
1511,TOX25802,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,,valid,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,c1ccc(C(CCN2CCCCC2)C2CCCCC2)cc1,0,,missing_label,,
1512,TOX25803,COc1cc2c(cc1OC)[C@@H](c1ccccc1)CN(C)CC2,,valid,COc1cc2c(cc1OC)[C@@H](c1ccccc1)CN(C)CC2,COc1cc2c(cc1OC)C(c1ccccc1)CN(C)CC2,c1ccc(C2CNCCc3ccccc32)cc1,0,,missing_label,,
1513,TOX25800,COc1ccc(CCNC[C@H](O)c2ccc(O)cc2)cc1OC,0.0,valid,COc1ccc(CCNC[C@H](O)c2ccc(O)cc2)cc1OC,COc1ccc(CCNCC(O)c2ccc(O)cc2)cc1OC,c1ccc(CCNCCc2ccccc2)cc1,0,,included_representative,M_22f36b13f8697398,calibration
1514,TOX25806,COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(C)c(=O)n1CC2,,valid,COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(C)c(=O)n1CC2,COc1cc2c(cc1OC)-c1cc(=Nc3c(C)cc(C)cc3C)n(C)c(=O)n1CC2,O=c1[nH]c(=Nc2ccccc2)cc2n1CCc1ccccc1-2,0,,missing_label,,
1515,TOX25807,Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1,,valid,Cc1ccc(S(=O)(=O)NC(CCCCN)C(=O)CCl)cc1,Cc1ccc(S(=O)(=O)NC(CCCCN)C(=O)CCl)cc1,c1ccccc1,0,,missing_label,,
1516,TOX25804,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,,valid,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,c1ccc2c(c1)Nc1ccccc1S2,0,,missing_label,,
1517,TOX25805,CC(C)(C)NCC(O)c1ccccc1Cl,0.0,valid,CC(C)(C)NCC(O)c1ccccc1Cl,CC(C)(C)NCC(O)c1ccccc1Cl,c1ccccc1,0,,included_representative,M_ce5fe49a4cb19a65,train
1518,TOX25809,CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0.0,valid,CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,CCN(CC)C(=O)NC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1,c1cc2c3c(c[nH]c3c1)CC1NCCCC21,0,,included_representative,M_a179c3018aff81a8,train
1519,TOX27408,COC(=O)CC(C)CCC=C(C)C,0.0,valid,COC(=O)CC(C)CCC=C(C)C,COC(=O)CC(C)CCC=C(C)C,__ACYCLIC__,0,,included_representative,M_b98a17497697ca59,train
1520,TOX669,CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,,valid,CC1(C)[C@@H](O)CC[C@]2(C)C3C(=O)C=C4C5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1,O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12,0,,missing_label,,
1521,TOX668,O=S1OCCO1,0.0,valid,O=S1OCCO1,O=S1OCCO1,O=S1OCCO1,0,,included_representative,M_2c674b117984ed78,train
1522,TOX664,OCC(O)CCl,0.0,valid,OCC(O)CCl,OCC(O)CCl,__ACYCLIC__,0,,included_representative,M_f355075c9925396e,train
1523,TOX24389,COC(C)(C)CCO,0.0,valid,COC(C)(C)CCO,COC(C)(C)CCO,__ACYCLIC__,0,,included_representative,M_7ae2eab3cc3ddfd9,train
1524,TOX13664,C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,0.0,valid,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,0,,included_representative,M_2e197101e4038cab,test
1525,TOX662,OCC(O)CO,0.0,valid,OCC(O)CO,OCC(O)CO,__ACYCLIC__,0,,included_representative,M_37e33538e00df853,train
1526,TOX24317,O=S(=O)(O)c1ccc(O)c2ncccc12,0.0,valid,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,c1ccc2ncccc2c1,0,,included_representative,M_aa05f8af944b2768,train
1527,TOX24316,Cc1ccc(S(=O)(=O)O)cc1.O,0.0,valid,Cc1ccc(S(=O)(=O)O)cc1,Cc1ccc(S(=O)(=O)O)cc1,c1ccccc1,1,,included_representative,M_bd15fd0fff668c02,train
1528,TOX17717,Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1,1.0,valid,Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1,Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_cb868649f37e42f3,calibration
1529,TOX17715,COC(OC)(C(=O)c1ccccc1)c1ccccc1,0.0,valid,COC(OC)(C(=O)c1ccccc1)c1ccccc1,COC(OC)(C(=O)c1ccccc1)c1ccccc1,O=C(Cc1ccccc1)c1ccccc1,0,,included_representative,M_6dbad1f6b4db2efd,calibration
1530,TOX21269,C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@]21CC[C@@]3(C)O,1.0,valid,C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC[C@@]3(C)O,CC1CCC2C(C)(C)C3CC12CCC3(C)O,C1CC2CC3CCCC3(C1)C2,0,,included_representative,M_d32ad0eef77191cc,calibration
1531,TOX17712,CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1,1.0,valid,CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1,CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1,c1ccc(C(c2ccccc2)c2ccccc2)cc1,0,,included_representative,M_6c6b40ed035568bb,calibration
1532,TOX9683,O=S(=O)(O)O,,no_carbon_parent,,,,0,,missing_label,,
1533,TOX27950,O=C(c1ccc(O)c(O)c1)c1ccc(O)cc1O,1.0,valid,O=C(c1ccc(O)c(O)c1)c1ccc(O)cc1O,O=C(c1ccc(O)c(O)c1)c1ccc(O)cc1O,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_3278df69430f64f0,test
1534,TOX9688,[Fe+2],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
1535,TOX409,c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12,0.0,valid,c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12,c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12,c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12,0,,included_representative,M_0757829b8c6320e4,train
1536,TOX401,Nc1ccc(O)c(N)c1,1.0,valid,Nc1ccc(O)c(N)c1,Nc1ccc(O)c(N)c1,c1ccccc1,0,,included_representative,M_e7c692f5157b1975,train
1537,TOX400,Nc1ccc(NC(=O)c2ccc(N)cc2)cc1,1.0,valid,Nc1ccc(NC(=O)c2ccc(N)cc2)cc1,Nc1ccc(NC(=O)c2ccc(N)cc2)cc1,O=C(Nc1ccccc1)c1ccccc1,0,,included_representative,M_827eab27a70bd91d,test
1538,TOX402,Cc1ccc(N)cc1N,1.0,valid,Cc1ccc(N)cc1N,Cc1ccc(N)cc1N,c1ccccc1,0,,included_representative,M_d9976def946c882e,train
1539,TOX407,CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1,0.0,valid,CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1,CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1,c1cncnc1,0,,included_representative,M_7693e89a81e89457,test
1540,TOX406,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,0.0,valid,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,O=C1CN=C(c2ccccc2)c2ccccc2N1,0,,included_representative,M_a46f45358ba0dff5,train
1541,TOX6432,CC(C)(C)C(=O)O,,valid,CC(C)(C)C(=O)O,CC(C)(C)C(=O)O,__ACYCLIC__,0,,missing_label,,
1542,TOX6436,CC(C)(CO)[N+](=O)[O-],0.0,valid,CC(C)(CO)[N+](=O)[O-],CC(C)(CO)[N+](=O)[O-],__ACYCLIC__,0,,included_representative,M_d07101abfee03efb,train
1543,TOX14598,CCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1,0.0,valid,CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1,CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1,c1ccc(Oc2nc3ccccc3o2)cc1,0,,included_representative,M_7af8fc9ceef4c8bd,train
1544,TOX5220,CCCCCCCCCCCCS,0.0,valid,CCCCCCCCCCCCS,CCCCCCCCCCCCS,__ACYCLIC__,0,,included_representative,M_0fb917294b926789,train
1545,TOX5226,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,,valid,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,c1ccc(COC(Cn2ccnc2)c2ccccc2)cc1,0,,missing_label,,
1546,TOX14590,CSC1=N[C@@](C)(c2ccccc2)C(=O)N1Nc1ccccc1,1.0,valid,CSC1=N[C@@](C)(c2ccccc2)C(=O)N1Nc1ccccc1,CSC1=NC(C)(c2ccccc2)C(=O)N1Nc1ccccc1,O=C1C(c2ccccc2)N=CN1Nc1ccccc1,0,,included_representative,M_543410fb306b638f,test
1547,TOX2508,CCCCCCCCCCCCc1ccc(O)cc1,1.0,valid,CCCCCCCCCCCCc1ccc(O)cc1,CCCCCCCCCCCCc1ccc(O)cc1,c1ccccc1,0,,included_representative,M_a7d7f3025a8f12d4,train
1548,TOX3109,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1,0.0,valid,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1,O=C(OC1CC[NH2+]C1)C(c1ccccc1)C1CCCC1,0,,included_representative,M_e7272eaba647a4e4,test
1549,TOX3102,CCC1(c2ccccc2)CCC(=O)NC1=O,,valid,CCC1(c2ccccc2)CCC(=O)NC1=O,CCC1(c2ccccc2)CCC(=O)NC1=O,O=C1CCC(c2ccccc2)C(=O)N1,0,,missing_label,,
1550,TOX26777,CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,0.0,valid,CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,CC(C)CN(CC(OP(=O)(O)O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1,O=C(NC(CCNS(=O)(=O)c1ccccc1)Cc1ccccc1)OC1CCOC1,0,,included_representative,M_a1d8aede33ed9980,test
1551,TOX3101,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,0.0,valid,NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O,NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O,__ACYCLIC__,0,,included_representative,M_5ca1679a52b06db8,train
1552,TOX6557,OCCN(CCO)c1cccc(Cl)c1,0.0,valid,OCCN(CCO)c1cccc(Cl)c1,OCCN(CCO)c1cccc(Cl)c1,c1ccccc1,0,,included_representative,M_64dd83cc617162b5,train
1553,TOX12532,CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl,0.0,valid,CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl,CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl,O=c1[nH]cnn1-c1ccccc1,0,,included_representative,M_f9c289ab2c2182e9,train
1554,TOX26776,O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1,0.0,valid,O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1,O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1,c1ccc(-c2noc(-c3ccccc3)n2)cc1,0,,included_representative,M_c4a1601b1a8edab0,train
1555,TOX12535,CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1,,valid,CCOC(O)=c1cc(O)c(=C(O)C2CC2)c(O)c1,CCOC(O)=c1cc(O)c(=C(O)C2CC2)c(O)c1,C=c1ccc(=CC2CC2)cc1,0,,missing_label,,
1556,TOX12536,CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,,valid,CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1,0,,missing_label,,
1557,TOX12537,CCCCCCCCCC[N+](C)(C)CCCCCCCCCC,,valid,CCCCCCCCCC[N+](C)(C)CCCCCCCCCC,CCCCCCCCCC[N+](C)(C)CCCCCCCCCC,__ACYCLIC__,0,,missing_label,,
1558,TOX6558,COc1ccccc1NC(=O)CC(C)=O,0.0,valid,COc1ccccc1NC(=O)CC(C)=O,COc1ccccc1NC(=O)CC(C)=O,c1ccccc1,0,,included_representative,M_0513028480b251ca,train
1559,TOX29274,Cn1cnc2c(=O)nc(N)[nH]c21,,valid,Cn1cnc2c(=O)[nH]c(N)nc21,Cn1cnc2c(=O)[nH]c(N)nc21,O=c1[nH]cnc2[nH]cnc12,0,,missing_label,,
1560,TOX25375,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,,valid,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CC=C5CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,CC1(C)OC2CC3C4CC=C5CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CCl)O1,O=C1CCC2C(=CCC3C2CCC2C3CC3OCOC32)C1,0,,missing_label,,
1561,TOX25376,N=C(N)NC(=N)N1CCOCC1,0.0,valid,N=C(N)N=C(N)N1CCOCC1,N=C(N)N=C(N)N1CCOCC1,C1COCCN1,0,,included_representative,M_ec0b3d6d94acda85,train
1562,TOX25377,Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,,valid,Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,O=C(CN1CCN(CCCC(c2ccccc2)c2ccccc2)CC1)Nc1ccccc1,0,,missing_label,,
1563,TOX25370,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1,0.0,valid,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1,CCOC(=O)C(C)(N)Cc1ccc(O)c(O)c1,c1ccccc1,0,,included_representative,M_d13f4b5161dc9d75,train
1564,TOX25371,CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,0.0,valid,CC(=O)C1CC[C@H]2[C@@H]3CC(C)=C4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,CC(=O)C1CCC2C3CC(C)=C4CC(=O)CCC4(C)C3C(O)CC12C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_afc852b79ea7b8bc,train
1565,TOX25372,CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1,0.0,valid,CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1,CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1,O=C(OCCCCNCCc1ccccc1)c1ccccc1,0,,included_representative,M_0b4ad9999a6ef330,train
1566,TOX25373,CCCCc1cc2ccccc2c(OCCN(C)C)n1,,valid,CCCCc1cc2ccccc2c(OCCN(C)C)n1,CCCCc1cc2ccccc2c(OCCN(C)C)n1,c1ccc2cnccc2c1,0,,missing_label,,
1567,TOX26772,CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1,,valid,CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1,CCCN(CCc1cccs1)C1CCc2c(O)cccc2C1,c1csc(CCNC2CCc3ccccc3C2)c1,0,,missing_label,,
1568,TOX15620,CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C,,valid,CC1=C2C[C@H](C(=O)C1)C2(C)C,CC1=C2CC(C(=O)C1)C2(C)C,O=C1CC=C2CC1C2,0,,missing_label,,
1569,TOX14627,Nc1c(Cl)c(F)nc(OCC(=O)O)c1Cl,0.0,valid,Nc1c(Cl)c(F)nc(OCC(=O)O)c1Cl,Nc1c(Cl)c(F)nc(OCC(=O)O)c1Cl,c1ccncc1,0,,included_representative,M_f4670aeaf90c53e9,train
1570,TOX14625,CO/N=C(/C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F,1.0,valid,CO/N=C(/C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F,CON=C(C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F,N=C(C1=NOCCO1)c1ccccc1Oc1cc(Oc2ccccc2)ncn1,0,,included_representative,M_70f2ebf624de3960,calibration
1571,TOX25343,O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,,valid,O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,O=C(NN=Cc1ccco1)c1ccccc1,0,,missing_label,,
1572,TOX14972,Cc1ccc(C(C)C)c(O)c1,1.0,valid,Cc1ccc(C(C)C)c(O)c1,Cc1ccc(C(C)C)c(O)c1,c1ccccc1,0,,included_representative,M_9d24faff45b1de36,train
1573,TOX1347,O=c1cc[nH]c(=S)[nH]1,0.0,valid,O=c1cc[nH]c(=S)[nH]1,O=c1cc[nH]c(=S)[nH]1,O=c1cc[nH]c(=S)[nH]1,0,,included_representative,M_ffe383e21f29a4d8,test
1574,TOX1344,Nc1ccc(Sc2ccc(N)cc2)cc1,0.0,valid,Nc1ccc(Sc2ccc(N)cc2)cc1,Nc1ccc(Sc2ccc(N)cc2)cc1,c1ccc(Sc2ccccc2)cc1,0,,included_representative,M_1660e70ae7ad86f0,test
1575,TOX6880,CC(=O)OCCOC(C)=O,0.0,valid,CC(=O)OCCOC(C)=O,CC(=O)OCCOC(C)=O,__ACYCLIC__,0,,included_representative,M_a1d5add9453f1b64,train
1576,TOX6881,CCCCCCCCCCCCCCCCCC(=O)OCCO,0.0,valid,CCCCCCCCCCCCCCCCCC(=O)OCCO,CCCCCCCCCCCCCCCCCC(=O)OCCO,__ACYCLIC__,0,,included_representative,M_551994cbde46e2fd,train
1577,TOX6882,CCCCCCCC,0.0,valid,CCCCCCCC,CCCCCCCC,__ACYCLIC__,0,,included_representative,M_acea9bbeb39f5ff3,train
1578,TOX12751,N=C1NC(=N)c2cc3ccccc3cc21,1.0,valid,N=C1N=C(N)c2cc3ccccc3cc21,N=C1N=C(N)c2cc3ccccc3cc21,N=C1N=Cc2cc3ccccc3cc21,0,,included_representative,M_a46f462eccefff6e,train
1579,TOX6888,C1=CCCC=CCC1,0.0,valid,C1=CCCC=CCC1,C1=CCCC=CCC1,C1=CCCC=CCC1,0,,included_representative,M_db02db380704f2e6,test
1580,TOX6889,CCCCCCCCCCCC(=O)OC,0.0,valid,CCCCCCCCCCCC(=O)OC,CCCCCCCCCCCC(=O)OC,__ACYCLIC__,0,,included_representative,M_2aceca64e07d3b79,train
1581,TOX12759,Oc1ccc(O)c2c(O)cccc12,0.0,valid,Oc1ccc(O)c2c(O)cccc12,Oc1ccc(O)c2c(O)cccc12,c1ccc2ccccc2c1,0,,included_representative,M_5ec7fa046c51e2b3,test
1582,TOX9619,N#C[S-],0.0,valid,N#CS,N#CS,__ACYCLIC__,0,,included_representative,M_20df4b14ca2cc249,train
1583,TOX1340,CC(N)=S,0.0,valid,CC(N)=S,CC(N)=S,__ACYCLIC__,0,,included_representative,M_b6f4932adf54276d,train
1584,TOX1341,Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C,1.0,valid,Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C,Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C,c1ccc(Sc2ccccc2)cc1,0,,included_representative,M_6be8d5af508c1943,test
1585,TOX30037,COc1ccccc1N1CCNCC1,0.0,valid,COc1ccccc1N1CCNCC1,COc1ccccc1N1CCNCC1,c1ccc(N2CCNCC2)cc1,0,,included_representative,M_e6f9aed28fa4a315,train
1586,TOX29271,Nc1ccccc1Nc1ccccc1,,valid,Nc1ccccc1Nc1ccccc1,Nc1ccccc1Nc1ccccc1,c1ccc(Nc2ccccc2)cc1,0,,missing_label,,
1587,TOX29270,CCC[N+]1(C)CCCC1,0.0,valid,CCC[N+]1(C)CCCC1,CCC[N+]1(C)CCCC1,C1CC[NH2+]C1,0,,included_representative,M_5ca1c4481b3db7d4,test
1588,TOX29273,CCCCCCCCCCCCCCCCI,0.0,valid,CCCCCCCCCCCCCCCCI,CCCCCCCCCCCCCCCCI,__ACYCLIC__,0,,included_representative,M_0975b6b8c1f11421,train
1589,TOX29272,O=[N+]([O-])c1ccc2[nH]ncc2c1,,valid,O=[N+]([O-])c1ccc2[nH]ncc2c1,O=[N+]([O-])c1ccc2[nH]ncc2c1,c1ccc2[nH]ncc2c1,0,,missing_label,,
1590,TOX29275,CCC(C)(C)CC,0.0,valid,CCC(C)(C)CC,CCC(C)(C)CC,__ACYCLIC__,0,,included_representative,M_967d6088643c908b,train
1591,TOX26770,CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1,1.0,valid,Cn1cc(O)nc1NC(=O)Nc1cccc(Cl)c1,Cn1cc(O)nc1NC(=O)Nc1cccc(Cl)c1,O=C(Nc1ccccc1)Nc1ncc[nH]1,0,,included_representative,M_d32a20332cec252c,test
1592,TOX26773,CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,,valid,CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,0,,missing_label,,
1593,TOX29279,C=CCCC=C,,valid,C=CCCC=C,C=CCCC=C,__ACYCLIC__,0,,missing_label,,
1594,TOX29278,BrCCOc1ccccc1,0.0,valid,BrCCOc1ccccc1,BrCCOc1ccccc1,c1ccccc1,0,,included_representative,M_2e145858995cbf47,train
1595,TOX26779,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1,0.0,valid,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,O=C(NC(CCNS(=O)(=O)c1ccccc1)Cc1ccccc1)OC1COC2OCCC12,0,,included_representative,M_eeb183a0abdf3cb9,calibration
1596,TOX26778,C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O,1.0,valid,C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O,CC12OC(CC1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O,O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C1CCC3O1,0,,included_representative,M_48866c120d68edbd,train
1597,TOX22065,ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@H]4C=C[C@H]3C4)[C@@]1(Cl)C2(Cl)Cl,1.0,valid,ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@H]4C=C[C@H]3C4)[C@@]1(Cl)C2(Cl)Cl,ClC1=C(Cl)C2(Cl)C3C4C=CC(C4)C3C1(Cl)C2(Cl)Cl,C1=CC2CC1C1C3C=CC(C3)C21,0,,included_representative,M_baacb37b639f08af,train
1598,TOX22061,CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C,0.0,valid,CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C,CC(=O)OC1CC2CCC1(C)C2(C)C,C1CC2CCC1C2,0,,included_representative,M_d72f1fa39db2d6eb,calibration
1599,TOX22060,CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)C2,0.0,valid,CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)C2,CC1(C)C2CCC1(C)C(O)C2,C1CC2CCC1C2,0,,included_representative,M_1dd2808bb6bb4b11,calibration
1600,TOX22063,COP(N)(=S)Oc1ccccc1C(=O)OC(C)C,0.0,valid,COP(N)(=S)Oc1ccccc1C(=O)OC(C)C,COP(N)(=S)Oc1ccccc1C(=O)OC(C)C,c1ccccc1,0,,included_representative,M_a88edc61e504112a,train
1601,TOX22062,CCC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C,0.0,valid,CCC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C,CCC(=O)OC1CC2CCC1(C)C2(C)C,C1CC2CCC1C2,0,,included_representative,M_e14f2aa9480e4055,calibration
1602,TOX7933,CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C,0.0,valid,CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C,CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C,c1ccccc1,0,,included_representative,M_58f8f7085a25b00a,train
1603,TOX7932,CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1.OCCN(CCO)CCO,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
1604,TOX4370,CC(C)CC(C)(C)C,0.0,valid,CC(C)CC(C)(C)C,CC(C)CC(C)(C)C,__ACYCLIC__,0,,included_representative,M_ee15facc962290f7,train
1605,TOX4376,CCCSC(=O)N(CCC)CCC,0.0,valid,CCCSC(=O)N(CCC)CCC,CCCSC(=O)N(CCC)CCC,__ACYCLIC__,0,,included_representative,M_ca8379edb9a8f247,train
1606,TOX1413,O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr,1.0,valid,O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr,O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr,__ACYCLIC__,0,,included_representative,M_34e2bd83f9aea871,train
1607,TOX4018,COc1c(Cl)ccc(Cl)c1C(=O)O,0.0,valid,COc1c(Cl)ccc(Cl)c1C(=O)O,COc1c(Cl)ccc(Cl)c1C(=O)O,c1ccccc1,0,,included_representative,M_88d6947b4628381d,train
1608,TOX4015,Brc1ccc(Oc2ccc(Br)cc2)cc1,1.0,valid,Brc1ccc(Oc2ccc(Br)cc2)cc1,Brc1ccc(Oc2ccc(Br)cc2)cc1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_1d8e500db0576487,train
1609,TOX4014,ClC(Cl)(Br)Br,0.0,valid,ClC(Cl)(Br)Br,ClC(Cl)(Br)Br,__ACYCLIC__,0,,included_representative,M_a592ba8299039e4f,train
1610,TOX4012,Brc1ccc(Br)cc1,0.0,valid,Brc1ccc(Br)cc1,Brc1ccc(Br)cc1,c1ccccc1,0,,included_representative,M_08cd460e83c89f88,train
1611,TOX21446,OC1CCCCC1c1ccccc1,0.0,valid,OC1CCCCC1c1ccccc1,OC1CCCCC1c1ccccc1,c1ccc(C2CCCCC2)cc1,0,,included_representative,M_8dddc907c0829ef9,train
1612,TOX21442,O=S(=O)([O-])c1ccc2ccccc2c1,0.0,valid,O=S(=O)(O)c1ccc2ccccc2c1,O=S(=O)(O)c1ccc2ccccc2c1,c1ccc2ccccc2c1,0,,included_representative,M_003719abf88cacaa,test
1613,TOX21440,CCC(C)COC(=O)CC(C)C,0.0,valid,CCC(C)COC(=O)CC(C)C,CCC(C)COC(=O)CC(C)C,__ACYCLIC__,0,,included_representative,M_cb55ab1c82eb6c5c,train
1614,TOX21441,Cc1ccccc1OCC(=O)O,0.0,valid,Cc1ccccc1OCC(=O)O,Cc1ccccc1OCC(=O)O,c1ccccc1,0,,included_representative,M_974dba0817668296,train
1615,TOX27134,CC=CC(=O)CCCC,0.0,valid,CC=CC(=O)CCCC,CC=CC(=O)CCCC,__ACYCLIC__,0,,included_representative,M_83903eaeffd96d13,train
1616,TOX27427,CCCCCC(CC)OC(=O)CCCOc1ccc(Cl)cc1Cl,0.0,valid,CCCCCC(CC)OC(=O)CCCOc1ccc(Cl)cc1Cl,CCCCCC(CC)OC(=O)CCCOc1ccc(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_55c65be637f995ac,train
1617,TOX27136,Fc1c(F)c(F)c(Br)c(F)c1F,0.0,valid,Fc1c(F)c(F)c(Br)c(F)c1F,Fc1c(F)c(F)c(Br)c(F)c1F,c1ccccc1,0,,included_representative,M_85d064da004680c6,train
1618,TOX27425,CCCCc1ccc(O)cc1,1.0,valid,CCCCc1ccc(O)cc1,CCCCc1ccc(O)cc1,c1ccccc1,0,,included_representative,M_4d91638199b32172,train
1619,TOX27130,C/C=C(\C)C(=O)OCc1ccccc1,0.0,valid,C/C=C(\C)C(=O)OCc1ccccc1,CC=C(C)C(=O)OCc1ccccc1,c1ccccc1,0,,included_representative,M_08970d2902d7e043,train
1620,TOX27423,CC(=O)Oc1ccc([N+](=O)[O-])cc1CCl,1.0,valid,CC(=O)Oc1ccc([N+](=O)[O-])cc1CCl,CC(=O)Oc1ccc([N+](=O)[O-])cc1CCl,c1ccccc1,0,,included_representative,M_86db8bc4ce27e1b5,train
1621,TOX27132,CSCCCN=C=S,1.0,valid,CSCCCN=C=S,CSCCCN=C=S,__ACYCLIC__,0,,included_representative,M_56258877cbaf420f,train
1622,TOX27133,CC1=NC(C)OC1C,0.0,valid,CC1=NC(C)OC1C,CC1=NC(C)OC1C,C1=NCOC1,0,,included_representative,M_8a3b4ee870ce9c92,test
1623,TOX31542,CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/Nc1cccc(-c2cccc(C(=O)O)c2)c1O,,valid,Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C,Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C,O=c1c(N=Nc2cccc(-c3ccccc3)c2)c[nH]n1-c1ccccc1,0,,missing_label,,
1624,TOX31543,O=C(O)c1ccc(O)nc1,,valid,O=C(O)c1ccc(=O)[nH]c1,O=C(O)c1ccc(=O)[nH]c1,O=c1cccc[nH]1,0,,missing_label,,
1625,TOX31540,CN1CCC(N(Cc2ccccc2)c2ccccc2)CC1,,valid,CN1CCC(N(Cc2ccccc2)c2ccccc2)CC1,CN1CCC(N(Cc2ccccc2)c2ccccc2)CC1,c1ccc(CN(c2ccccc2)C2CCNCC2)cc1,0,,missing_label,,
1626,TOX31541,Cc1ccc2ccc(Cl)cc2n1,,valid,Cc1ccc2ccc(Cl)cc2n1,Cc1ccc2ccc(Cl)cc2n1,c1ccc2ncccc2c1,0,,missing_label,,
1627,TOX27138,CC(C)(C)c1ccccc1,0.0,valid,CC(C)(C)c1ccccc1,CC(C)(C)c1ccccc1,c1ccccc1,0,,included_representative,M_4fa275fa28063f38,train
1628,TOX27139,O=C1CCCC=CCCCCCCCCCC1,1.0,valid,O=C1CCCC=CCCCCCCCCCC1,O=C1CCCC=CCCCCCCCCCC1,O=C1CCCC=CCCCCCCCCCC1,0,,included_representative,M_7a56874c1c878c84,calibration
1629,TOX27428,CCOC(=O)COc1ccc(C)cc1,0.0,valid,CCOC(=O)COc1ccc(C)cc1,CCOC(=O)COc1ccc(C)cc1,c1ccccc1,0,,included_representative,M_51925b72addd2a11,train
1630,TOX27429,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-],0.0,valid,C[C@@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_d0ef30e1e017528c,train
1631,TOX5427,CC(C)(O)C#N,0.0,valid,CC(C)(O)C#N,CC(C)(O)C#N,__ACYCLIC__,0,,included_representative,M_7db0248d0f9f0abb,train
1632,TOX5425,NO,,no_carbon_parent,,,,0,,missing_label,,
1633,TOX5424,[NH3+]O.[NH3+]O,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
1634,TOX5423,NCCNCCO,0.0,valid,NCCNCCO,NCCNCCO,__ACYCLIC__,0,,included_representative,M_3aee7c8e065e0424,train
1635,TOX5422,N#CC(O)c1ccccc1,0.0,valid,N#CC(O)c1ccccc1,N#CC(O)c1ccccc1,c1ccccc1,0,,included_representative,M_1af753043374d08f,train
1636,TOX5421,O=C(NO)c1ccccc1,0.0,valid,ON=C(O)c1ccccc1,ON=C(O)c1ccccc1,c1ccccc1,0,,included_representative,M_4c29486eeb9bbe7a,train
1637,TOX5429,Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1,1.0,valid,Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1,Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1,c1ccc2cc(SSc3ccc4ccccc4c3)ccc2c1,0,,included_representative,M_4b3cf1ab930bfa38,train
1638,TOX3735,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@@H](C(=O)O)C(C)C,0.0,valid,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)O)C(C)C,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)O)C(C)C,c1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0,,included_representative,M_3549427f03052186,calibration
1639,TOX3734,CCCC(CCC)C(N)=O,0.0,valid,CCCC(CCC)C(N)=O,CCCC(CCC)C(N)=O,__ACYCLIC__,0,,included_representative,M_c9d9e789f723c6a3,train
1640,TOX4616,Cl[V](Cl)(C1C=CC=C1)C1C=CC=C1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
1641,TOX31605,COc1ccc2[nH]c(SCc3ncc(C)c(OC)c3C)nc2c1,,valid,COc1ccc2[nH]c(SCc3ncc(C)c(OC)c3C)nc2c1,COc1ccc2[nH]c(SCc3ncc(C)c(OC)c3C)nc2c1,c1ccc(CSc2nc3ccccc3[nH]2)nc1,0,,missing_label,,
1642,TOX31604,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2ccc(O)c(OC)c2)[C@@H]1OC,,valid,COC(=O)C1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)C=Cc2ccc(O)c(OC)c2)[C@@H]1OC,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)C=Cc2ccc(O)c(OC)c2)C1OC,O=C(C=Cc1ccccc1)OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1,0,,missing_label,,
1643,TOX31607,C/C(=C(/OCCOc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl)n1ccnc1,,valid,C/C(=C(/OCCOc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl)n1ccnc1,CC(=C(OCCOc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl)n1ccnc1,C(=C(OCCOc1ccccc1)c1ccccc1)n1ccnc1,0,,missing_label,,
1644,TOX31606,NS(=O)(=O)c1cc(C(=O)NN2C[C@H]3[C@H]4CCC(C4)[C@H]3C2)ccc1Cl,,valid,NS(=O)(=O)c1cc(C(=O)NN2C[C@H]3[C@H]4CCC(C4)[C@H]3C2)ccc1Cl,NS(=O)(=O)c1cc(C(=O)NN2CC3C4CCC(C4)C3C2)ccc1Cl,O=C(NN1CC2C3CCC(C3)C2C1)c1ccccc1,0,,missing_label,,
1645,TOX31601,Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1,,valid,Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1,Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1,c1ccc(Sc2ccc(COC(Cn3ccnc3)c3ccccc3)cc2)cc1,0,,missing_label,,
1646,TOX31600,Nc1ccccc1C(=O)OCC(O)CO,,valid,Nc1ccccc1C(=O)OCC(O)CO,Nc1ccccc1C(=O)OCC(O)CO,c1ccccc1,0,,missing_label,,
1647,TOX31603,CCCCCCCCC/C=C\C=C/C=C\C=C/C=C\C(=O)OCC,,valid,CCCCCCCCC\C=C/C=C\C=C/C=C\C=C/C(=O)OCC,CCCCCCCCCC=CC=CC=CC=CC=CC(=O)OCC,__ACYCLIC__,0,,missing_label,,
1648,TOX31602,CN(C)CCN1CCN(c2cccc(Cl)c2)C1=O,,valid,CN(C)CCN1CCN(c2cccc(Cl)c2)C1=O,CN(C)CCN1CCN(c2cccc(Cl)c2)C1=O,O=C1NCCN1c1ccccc1,0,,missing_label,,
1649,TOX9474,CCCCCCCCCOCC1CO1,0.0,valid,CCCCCCCCCOCC1CO1,CCCCCCCCCOCC1CO1,C1CO1,0,,included_representative,M_57a9b37f01f6d41e,test
1650,TOX31609,CCOC(=O)Oc1ccc(CCNC(=O)[C@H](CCSC)NC(C)=O)cc1OC(=O)OCC,,valid,CCOC(=O)Oc1ccc(CCNC(=O)C(CCSC)NC(C)=O)cc1OC(=O)OCC,CCOC(=O)Oc1ccc(CCNC(=O)C(CCSC)NC(C)=O)cc1OC(=O)OCC,c1ccccc1,0,,missing_label,,
1651,TOX31608,CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21,,valid,CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21,CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21,c1ccc2c(c1)Cc1ccccc1-2,0,,missing_label,,
1652,TOX5768,N#CCc1ccccc1[N+](=O)[O-],0.0,valid,N#CCc1ccccc1[N+](=O)[O-],N#CCc1ccccc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_4fe12453e66c8b0c,train
1653,TOX5764,O=[N+]([O-])c1ccc(CCO)cc1,,valid,O=[N+]([O-])c1ccc(CCO)cc1,O=[N+]([O-])c1ccc(CCO)cc1,c1ccccc1,0,,missing_label,,
1654,TOX5765,O=[N+]([O-])c1cccc(O)c1,1.0,valid,O=[N+]([O-])c1cccc(O)c1,O=[N+]([O-])c1cccc(O)c1,c1ccccc1,0,,included_representative,M_0a4d3fb899ffe0c7,train
1655,TOX5761,Cc1ccc2ccccc2c1[N+](=O)[O-],0.0,valid,Cc1ccc2ccccc2c1[N+](=O)[O-],Cc1ccc2ccccc2c1[N+](=O)[O-],c1ccc2ccccc2c1,0,,included_representative,M_564c8f40df7b2514,test
1656,TOX5763,O=[N+]([O-])c1ccccc1CCO,0.0,valid,O=[N+]([O-])c1ccccc1CCO,O=[N+]([O-])c1ccccc1CCO,c1ccccc1,0,,included_representative,M_692faa02518d1ca2,train
1657,TOX24433,O=C1CCCC(=O)C1,0.0,valid,O=C1CCCC(=O)C1,O=C1CCCC(=O)C1,O=C1CCCC(=O)C1,0,,included_representative,M_d21ccf9a47b080d2,test
1658,TOX1421,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O,1.0,valid,COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O,COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O,O=C(C=Cc1ccccc1)CC(=O)C=Cc1ccccc1,0,,included_representative,M_8f83e6613a402c27,test
1659,TOX1427,CCOC(N)=O,0.0,valid,CCOC(N)=O,CCOC(N)=O,__ACYCLIC__,0,,included_representative,M_a6ab82d0cc5a32e3,train
1660,TOX1426,NC(N)=O,0.0,valid,NC(N)=O,NC(N)=O,__ACYCLIC__,0,,included_representative,M_574548e4efdd7bc6,train
1661,TOX25812,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,0.0,valid,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,O=c1cc(NCCCN2CCN(c3ccccc3)CC2)[nH]c(=O)[nH]1,0,,included_representative,M_21280c79611fbe8f,test
1662,TOX1424,O=c1cc[nH]c(=O)[nH]1,0.0,valid,O=c1cc[nH]c(=O)[nH]1,O=c1cc[nH]c(=O)[nH]1,O=c1cc[nH]c(=O)[nH]1,0,,included_representative,M_b24478a8f1b2baad,calibration
1663,TOX9218,CCc1ccc(Br)cc1,0.0,valid,CCc1ccc(Br)cc1,CCc1ccc(Br)cc1,c1ccccc1,0,,included_representative,M_08c0d7124fdb4c74,train
1664,TOX9210,CCCC[Sn](Cl)(Cl)Cl,0.0,unsupported_parent_element,,,,0,,unsupported_parent_element,,
1665,TOX9211,O=C(O)c1ccc2cc(C(=O)O)ccc2c1,0.0,valid,O=C(O)c1ccc2cc(C(=O)O)ccc2c1,O=C(O)c1ccc2cc(C(=O)O)ccc2c1,c1ccc2ccccc2c1,0,,included_representative,M_2e9b5e03f3635975,test
1666,TOX12520,CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,,valid,CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,COC=C(C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,c1ccc(Oc2cc(Oc3ccccc3)ncn2)cc1,0,,missing_label,,
1667,TOX9217,CCCOCC(C)O,0.0,valid,CCCOCC(C)O,CCCOCC(C)O,__ACYCLIC__,0,,included_representative,M_b8330b3e108645a1,train
1668,TOX14365,C=CCOC(=O)C(C)(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl,0.0,valid,C=CCOC(=O)C(C)(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl,C=CCOC(=O)C(C)(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl,O=c1cc[nH]c(=O)n1-c1ccccc1,0,,included_representative,M_39ab914cc0a28556,test
1669,TOX24818,CCCCCCC(CO)CCCC,0.0,valid,CCCCCCC(CO)CCCC,CCCCCCC(CO)CCCC,__ACYCLIC__,0,,included_representative,M_fcf2d134d8397778,train
1670,TOX24819,O=C([O-])c1cc(C(=O)O)cc(S(=O)(=O)O)c1,,valid,O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1,O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1,c1ccccc1,0,,missing_label,M_49531dbf3e6f277e,train
1671,TOX28518,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1,0.0,valid,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CSC12)c1nsc(N)n1,N=C(C(=O)NC1C(=O)N2C=C(C[n+]3ccn4ncccc43)CSC12)c1ncsn1,0,,included_representative,M_3288933901a44e29,test
1672,TOX24812,COC(C)CCO,,valid,COC(C)CCO,COC(C)CCO,__ACYCLIC__,0,,missing_label,,
1673,TOX28516,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1,0.0,valid,CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1,CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CSC12)c1csc(N)n1,N=C(C(=O)NC1C(=O)N2C=CCSC12)c1cscn1,0,,included_representative,M_bbea9e5a88467a4c,calibration
1674,TOX20657,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,0.0,valid,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,c1ccc(CNCc2cccc3ccccc23)cc1,0,,included_representative,M_f216e28c8dd6e36a,test
1675,TOX28514,CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1,,valid,CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1,CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1,c1ccc2nc(N3CCCNCC3)ncc2c1,0,,missing_label,,
1676,TOX28513,CC(C)(S)C(=O)N[C@@H](CS)C(=O)O,0.0,valid,CC(C)(S)C(=O)NC(CS)C(=O)O,CC(C)(S)C(=O)NC(CS)C(=O)O,__ACYCLIC__,0,,included_representative,M_0e52db1169c59364,train
1677,TOX28512,C/C(=C(\CCOC(=O)c1ccccc1)SS/C(CCOC(=O)c1ccccc1)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,0.0,valid,C/C(=C(\CCOC(=O)c1ccccc1)SS/C(CCOC(=O)c1ccccc1)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,CC(=C(CCOC(=O)c1ccccc1)SSC(CCOC(=O)c1ccccc1)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,O=C(OCCC(=CNCc1cncnc1)SSC(=CNCc1cncnc1)CCOC(=O)c1ccccc1)c1ccccc1,0,,included_representative,M_8fcf6fe90a2bbf8e,test
1678,TOX28511,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)[O-])c3O[C@H]2C[C@H]1O,,valid,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O,CC#CCC(C)C(O)C=CC1C(O)CC2Oc3c(CCCC(=O)O)cccc3C21,c1ccc2c(c1)OC1CCCC21,0,,missing_label,,
1679,TOX24815,CCCCOC(=O)CCCCCCCC(=O)OCCCC,0.0,valid,CCCCOC(=O)CCCCCCCC(=O)OCCCC,CCCCOC(=O)CCCCCCCC(=O)OCCCC,__ACYCLIC__,0,,included_representative,M_23bee722df5cc321,train
1680,TOX4442,C=CCBr,0.0,valid,C=CCBr,C=CCBr,__ACYCLIC__,0,,included_representative,M_788b48acd21caa6c,train
1681,TOX25149,CCC1(C2=NCCN2)Cc2ccccc2O1,0.0,valid,CCC1(C2=NCCN2)Cc2ccccc2O1,CCC1(C2=NCCN2)Cc2ccccc2O1,c1ccc2c(c1)CC(C1=NCCN1)O2,0,,included_representative,M_957e5a6e99d8f791,test
1682,TOX17565,Cc1ccccc1C(=O)Nc1cccc(OC(C)C)c1,1.0,valid,Cc1ccccc1C(=O)Nc1cccc(OC(C)C)c1,Cc1ccccc1C(=O)Nc1cccc(OC(C)C)c1,O=C(Nc1ccccc1)c1ccccc1,0,,included_representative,M_c5a12d6bae0f8952,test
1683,TOX25147,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1,0.0,valid,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1,O=C(c1ccccc1)c1c[nH]c(=O)[nH]1,0,,included_representative,M_707ca5e263e5b559,calibration
1684,TOX25145,CN(C)CC/C=C1\c2ccccc2COc2ccccc21,,valid,CN(C)CC/C=C1\c2ccccc2COc2ccccc21,CN(C)CCC=C1c2ccccc2COc2ccccc21,C=C1c2ccccc2COc2ccccc21,0,,missing_label,,
1685,TOX25144,Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21,0.0,valid,Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21,Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21,c1ccc2c(c1)ccc[n+]2CCCCCCCCCC[n+]1cccc2ccccc21,0,,included_representative,M_02c7e950e749bec2,calibration
1686,TOX25141,CN(C)CCOC(=O)COc1ccc(Cl)cc1,0.0,valid,CN(C)CCOC(=O)COc1ccc(Cl)cc1,CN(C)CCOC(=O)COc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_f86ca77274949574,train
1687,TOX25140,CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1,0.0,valid,CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1,CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1,O=C(CCCOc1ccc2[nH]c(=O)ccc2c1)NC1CCCCC1,0,,included_representative,M_2868e135a319187a,test
1688,TOX1121,N=C(N)NC(=N)NCCc1ccccc1,0.0,valid,N=C(N)N=C(N)NCCc1ccccc1,N=C(N)N=C(N)NCCc1ccccc1,c1ccccc1,0,,included_representative,M_a4cb5bbdf4f68191,train
1689,TOX4447,C=CCOC(=O)CCCCCCCC,0.0,valid,C=CCOC(=O)CCCCCCCC,C=CCOC(=O)CCCCCCCC,__ACYCLIC__,0,,included_representative,M_fac83a6b3dafd7c3,train
1690,TOX18700,COc1cc([N+](=O)[O-])ccc1N,0.0,valid,COc1cc([N+](=O)[O-])ccc1N,COc1cc([N+](=O)[O-])ccc1N,c1ccccc1,0,,included_representative,M_483e1517a6a16979,train
1691,TOX4448,C=CCSSCCC,0.0,valid,C=CCSSCCC,C=CCSSCCC,__ACYCLIC__,0,,included_representative,M_9cbc0a777a3b0677,train
1692,TOX4449,C=CCNC(N)=S,0.0,valid,C=CCNC(N)=S,C=CCNC(N)=S,__ACYCLIC__,0,,included_representative,M_211f95cea2e19bc1,train
1693,TOX7116,C[Si](Cl)(c1ccccc1)c1ccccc1,1.0,valid,C[Si](Cl)(c1ccccc1)c1ccccc1,C[Si](Cl)(c1ccccc1)c1ccccc1,c1ccc([SiH2]c2ccccc2)cc1,0,,included_representative,M_a246a4023a5a39b2,train
1694,TOX7113,CC(C)C(O)C(C)(C)CO,0.0,valid,CC(C)C(O)C(C)(C)CO,CC(C)C(O)C(C)(C)CO,__ACYCLIC__,0,,included_representative,M_0e8825f5939303d8,train
1695,TOX3353,C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1,0.0,valid,C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1)CC(=O)CC4,CC12CCC3C4=C(CCC3C1CCC2OC(=O)CCc1ccccc1)CC(=O)CC4,O=C1CCC2=C(CCC3C2CCC2C(OC(=O)CCc4ccccc4)CCC23)C1,0,,included_representative,M_ee214ed010a8215f,test
1696,TOX3352,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,0.0,valid,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3CC[C@]12C,CCCCCCCCCC(=O)OC1CCC2C3CC=C4CC(=O)CCC4C3CCC12C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_04c814d385e8f5cf,train
1697,TOX3350,C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O,0.0,valid,C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CC[C@@H]2O)CC(=O)CC4,CC12CCC3C4=C(CCC3C1CCC2O)CC(=O)CC4,O=C1CCC2=C(CCC3C2CCC2CCCC23)C1,0,,included_representative,M_12c1375f53c3be09,test
1698,TOX3356,CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12,0.0,valid,CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12,CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12,O=c1cc[nH]c2cc3occc(=O)c3cc12,0,,included_representative,M_c798c932f3391a4f,test
1699,TOX24760,Cl[Nd](Cl)Cl,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
1700,TOX24762,CCO[Si](CCC1CCC2OC2C1)(OCC)OCC,0.0,valid,CCO[Si](CCC1CCC2OC2C1)(OCC)OCC,CCO[Si](CCC1CCC2OC2C1)(OCC)OCC,C1CCC2OC2C1,0,,included_representative,M_3378699e668bb169,test
1701,TOX24763,CCOC(=O)c1ccc(N(C)C)cc1,0.0,valid,CCOC(=O)c1ccc(N(C)C)cc1,CCOC(=O)c1ccc(N(C)C)cc1,c1ccccc1,0,,included_representative,M_8166f4be4adac52a,train
1702,TOX24764,CC(C)C(=O)OCCc1ccccc1,0.0,valid,CC(C)C(=O)OCCc1ccccc1,CC(C)C(=O)OCCc1ccccc1,c1ccccc1,0,,included_representative,M_f72fe0466d323d68,train
1703,TOX24765,CC(=O)OCC=Cc1ccccc1,0.0,valid,CC(=O)OCC=Cc1ccccc1,CC(=O)OCC=Cc1ccccc1,c1ccccc1,0,,included_representative,M_530a9b6567722cb3,train
1704,TOX24767,OCCc1ccccn1,,valid,OCCc1ccccn1,OCCc1ccccn1,c1ccncc1,0,,missing_label,,
1705,TOX1848,CCNc1cccc(C)c1,0.0,valid,CCNc1cccc(C)c1,CCNc1cccc(C)c1,c1ccccc1,0,,included_representative,M_fdd657f468b62315,train
1706,TOX1847,c1ccc(Oc2ccccc2)cc1,0.0,valid,c1ccc(Oc2ccccc2)cc1,c1ccc(Oc2ccccc2)cc1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_9affd80d02f471ac,train
1707,TOX1841,CNc1ccccc1,0.0,valid,CNc1ccccc1,CNc1ccccc1,c1ccccc1,0,,included_representative,M_28304968a08f1901,train
1708,TOX1843,N#Cc1ccccn1,0.0,valid,N#Cc1ccccn1,N#Cc1ccccn1,c1ccncc1,0,,included_representative,M_ca0e9339a9856d50,train
1709,TOX1842,ON=C1CCCCC1,0.0,valid,ON=C1CCCCC1,ON=C1CCCCC1,N=C1CCCCC1,0,,included_representative,M_7a919f83e41e0223,train
1710,TOX23938,O=C(O)c1ccccc1C(=O)OCc1ccccc1,0.0,valid,O=C(O)c1ccccc1C(=O)OCc1ccccc1,O=C(O)c1ccccc1C(=O)OCc1ccccc1,O=C(OCc1ccccc1)c1ccccc1,0,,included_representative,M_3191fe467708de24,calibration
1711,TOX18877,COc1ccccc1NC(=O)c1cc2ccccc2cc1O,,valid,COc1ccccc1NC(=O)c1cc2ccccc2cc1O,COc1ccccc1NC(=O)c1cc2ccccc2cc1O,O=C(Nc1ccccc1)c1ccc2ccccc2c1,0,,missing_label,,
1712,TOX18876,O=C(Oc1ccccc1)c1ccc2ccccc2c1O,,valid,O=C(Oc1ccccc1)c1ccc2ccccc2c1O,O=C(Oc1ccccc1)c1ccc2ccccc2c1O,O=C(Oc1ccccc1)c1ccc2ccccc2c1,0,,missing_label,,
1713,TOX18875,COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1,1.0,valid,COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1,COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_6733de0b7b274b9f,test
1714,TOX7388,CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C,0.0,valid,CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C,CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C,__ACYCLIC__,0,,included_representative,M_f4d302cf76c7803c,train
1715,TOX6676,O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1,,valid,O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1,c1ccc(Oc2ccccc2)cc1,0,,missing_label,,
1716,TOX15163,COc1ccc(OC)c(OC)c1,0.0,valid,COc1ccc(OC)c(OC)c1,COc1ccc(OC)c(OC)c1,c1ccccc1,0,,included_representative,M_75addf55402fdafa,train
1717,TOX15160,CC(=O)/C=C/C1C(C)=CCCC1(C)C,0.0,valid,CC(=O)C=CC1=C(C)CCCC1(C)C,CC(=O)C=CC1=C(C)CCCC1(C)C,C1=CCCCC1,0,,consistent_duplicate_collapsed,M_27ed8e9fd9dac4ce,calibration
1718,TOX348,O=c1ccc2ccccc2o1,0.0,valid,O=c1ccc2ccccc2o1,O=c1ccc2ccccc2o1,O=c1ccc2ccccc2o1,0,,included_representative,M_b66459934f5276fb,test
1719,TOX349,COc1ccc(N)c(C)c1,0.0,valid,COc1ccc(N)c(C)c1,COc1ccc(N)c(C)c1,c1ccccc1,0,,included_representative,M_93632dec19bbe969,train
1720,TOX342,CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21,1.0,valid,CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21,CNC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21,O=c1cccc2c(c1)CCCc1ccccc1-2,0,,included_representative,M_c1ffa7419681dc60,train
1721,TOX21270,CC(=O)OCCC(C)CC(C)(C)C,0.0,valid,CC(=O)OCCC(C)CC(C)(C)C,CC(=O)OCCC(C)CC(C)(C)C,__ACYCLIC__,0,,included_representative,M_93ef50d9f41ebe9f,train
1722,TOX340,[Co+2],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
1723,TOX341,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,0.0,valid,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341,C1=CC2C3Cc4cccc5c4C2(CCN3)C(C1)O5,0,,included_representative,M_7f7100996382ab51,calibration
1724,TOX21275,CCCCCCCCCCCC(=O)OCC(O)CO,0.0,valid,CCCCCCCCCCCC(=O)OCC(O)CO,CCCCCCCCCCCC(=O)OCC(O)CO,__ACYCLIC__,0,,included_representative,M_faabccf1b2f5958c,train
1725,TOX347,CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,0.0,valid,CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,O=c1ccc2ccccc2o1,0,,included_representative,M_b573dab2ad092d52,test
1726,TOX344,CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O,1.0,valid,CCCc1c(OCCCCc2nn[nH]n2)ccc(C(C)=O)c1O,CCCc1c(OCCCCc2nn[nH]n2)ccc(C(C)=O)c1O,c1ccc(OCCCCc2nn[nH]n2)cc1,0,,included_representative,M_41efe640b5f5a539,test
1727,TOX345,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Cu+2],,multiple_carbon_fragments,,,,0,,missing_label,,
1728,TOX29113,CCCC[n+]1cccc(C)c1,0.0,valid,CCCC[n+]1cccc(C)c1,CCCC[n+]1cccc(C)c1,c1cc[nH+]cc1,0,,included_representative,M_7112f6cc549a2fd2,train
1729,TOX29069,O=C1c2ccccc2C(=O)c2cc(Cl)ccc21,0.0,valid,O=C1c2ccccc2C(=O)c2cc(Cl)ccc21,O=C1c2ccccc2C(=O)c2cc(Cl)ccc21,O=C1c2ccccc2C(=O)c2ccccc21,0,,included_representative,M_02148f544b43823d,test
1730,TOX29064,Cc1nc2ccccc2s1,0.0,valid,Cc1nc2ccccc2s1,Cc1nc2ccccc2s1,c1ccc2scnc2c1,0,,included_representative,M_49ef9058def9738f,test
1731,TOX29065,N#Cc1c2ccccc2cc2ccccc12,1.0,valid,N#Cc1c2ccccc2cc2ccccc12,N#Cc1c2ccccc2cc2ccccc12,c1ccc2cc3ccccc3cc2c1,0,,included_representative,M_628d05414bfc827c,train
1732,TOX29066,O=CC=C(c1ccccc1)c1ccccc1,1.0,valid,O=CC=C(c1ccccc1)c1ccccc1,O=CC=C(c1ccccc1)c1ccccc1,C=C(c1ccccc1)c1ccccc1,0,,included_representative,M_490e5f4efec0fd7c,calibration
1733,TOX29067,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1,,valid,O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1,O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1,O=C(C=Cc1ccccc1)c1ccccc1,0,,missing_label,,
1734,TOX29061,CCC1(c2cnc[nH]2)Cc2ccccc2C1,,valid,CCC1(c2c[nH]cn2)Cc2ccccc2C1,CCC1(c2c[nH]cn2)Cc2ccccc2C1,c1ccc2c(c1)CC(c1c[nH]cn1)C2,0,,missing_label,,
1735,TOX29063,CCCn1cc[n+](C)c1,0.0,valid,CCCn1cc[n+](C)c1,CCCn1cc[n+](C)c1,c1c[nH+]c[nH]1,0,,included_representative,M_4f46a033f566bda8,test
1736,TOX25606,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,0.0,valid,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2,C1=CC23CCNCc4cccc(c42)OC3CC1,0,,included_representative,M_12891ed8419e752c,calibration
1737,TOX1653,CCCCC=O,0.0,valid,CCCCC=O,CCCCC=O,__ACYCLIC__,0,,included_representative,M_2a5ef43ae4f6d2d8,train
1738,TOX1654,O=C(O)CCCC(=O)O,0.0,valid,O=C(O)CCCC(=O)O,O=C(O)CCCC(=O)O,__ACYCLIC__,0,,included_representative,M_07614ed4e74ed4d7,train
1739,TOX25601,CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1,0.0,valid,CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1,CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_e2461a2d3cbf545f,train
1740,TOX22574,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,,valid,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,O=C(NCC1CCCN1)c1ccccc1,0,,missing_label,M_3ccc2d631fad406c,train
1741,TOX11089,O=C1OC2(c3cc(Br)c(O)c(Br)c3Oc3c2cc(Br)c(O)c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21,,valid,O=C1OC2(c3cc(Br)c(O)c(Br)c3Oc3c2cc(Br)c(O)c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21,O=C1OC2(c3cc(Br)c(O)c(Br)c3Oc3c2cc(Br)c(O)c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21,O=C1OC2(c3ccccc3Oc3ccccc32)c2ccccc21,0,,missing_label,,
1742,TOX25602,C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)CCC(=O)[O-],0.0,valid,C[C@]12CCC(=O)C=C1C=CC1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)O,CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC2(O)CCC(=O)O,O=C1C=C2C=CC3C4CCCC4CCC3C2CC1,0,,included_representative,M_e0beb5e306f1efef,calibration
1743,TOX8666,CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C,0.0,valid,CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C,CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C,c1ccccc1,0,,included_representative,M_b12cd5c156c144a9,train
1744,TOX1657,CC(=O)c1ccc(C(C)=O)cc1,0.0,valid,CC(=O)c1ccc(C(C)=O)cc1,CC(=O)c1ccc(C(C)=O)cc1,c1ccccc1,0,,included_representative,M_4fa2869c9026c3c0,train
1745,TOX8663,CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC,0.0,valid,CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC,CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC,c1ccccc1,0,,included_representative,M_7727f5df5ebcabd5,train
1746,TOX24369,CN(C)c1ccncc1,0.0,valid,CN(C)c1ccncc1,CN(C)c1ccncc1,c1ccncc1,0,,included_representative,M_0ac602b352d94ca2,train
1747,TOX22570,Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1,,valid,Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1,Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1,c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1,0,,missing_label,,
1748,TOX14223,CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl,,valid,CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl,CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl,O=C(NCc1ccccc1)c1ccn[nH]1,0,,missing_label,,
1749,TOX17626,O=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,0.0,valid,O=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,O=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_5f96600328b8ed08,test
1750,TOX814,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C,0.0,valid,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C,C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C,c1ccc2c(c1)CCC1C2CCC2CCCC21,0,,included_representative,M_4b047f5ab63d8bd8,calibration
1751,TOX5279,C=C(C#N)C(=O)OCC,0.0,valid,C=C(C#N)C(=O)OCC,C=C(C#N)C(=O)OCC,__ACYCLIC__,0,,included_representative,M_26d8f95529372a09,train
1752,TOX27309,Cc1c(-c2cccnc2)c2ccccc2n1CCCCC(=O)O,,valid,Cc1c(-c2cccnc2)c2ccccc2n1CCCCC(=O)O,Cc1c(-c2cccnc2)c2ccccc2n1CCCCC(=O)O,c1cncc(-c2c[nH]c3ccccc23)c1,0,,missing_label,,
1753,TOX27308,O=C(O)C1(c2ccc3c(c2)OC[C@H](Cc2ccc(-c4ccccc4)cc2)[C@H]3O)CCCC1,0.0,valid,O=C(O)C1(c2ccc3c(c2)OC[C@H](Cc2ccc(-c4ccccc4)cc2)[C@H]3O)CCCC1,O=C(O)C1(c2ccc3c(c2)OCC(Cc2ccc(-c4ccccc4)cc2)C3O)CCCC1,c1ccc(-c2ccc(CC3COc4cc(C5CCCC5)ccc4C3)cc2)cc1,0,,included_representative,M_24cb9106eab3f949,calibration
1754,TOX27307,Cc1oc(-c2ccccc2)nc1CCOc1cccc2c1ccn2CCC(=O)O,,valid,Cc1oc(-c2ccccc2)nc1CCOc1cccc2c1ccn2CCC(=O)O,Cc1oc(-c2ccccc2)nc1CCOc1cccc2c1ccn2CCC(=O)O,c1ccc(-c2nc(CCOc3cccc4[nH]ccc34)co2)cc1,0,,missing_label,,
1755,TOX27306,Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c2c1CCC2,0.0,valid,Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c2c1CCC2,Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c2c1CCC2,c1ccc(Oc2cccc3c2CCC3)cc1,0,,included_representative,M_0ab3df9e5714e707,test
1756,TOX27305,CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4cc(C)no4)ncnc32)[C@H](O)[C@@H]1N,0.0,valid,CNC(=O)C1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4cc(C)no4)ncnc32)[C@H](O)[C@@H]1N,CNC(=O)C1OC(n2cnc3c(NCc4cc(Cl)ccc4OCc4cc(C)no4)ncnc32)C(O)C1N,c1ccc(OCc2ccno2)c(CNc2ncnc3c2ncn3C2CCCO2)c1,0,,included_representative,M_77d71af416f8ed8a,train
1757,TOX27304,NC(=O)N1C(=O)C(C(=O)c2cc(Cl)cs2)c2cc(F)c(Cl)cc21,,valid,NC(=O)n1c(O)c(C(=O)c2cc(Cl)cs2)c2cc(F)c(Cl)cc21,NC(=O)n1c(O)c(C(=O)c2cc(Cl)cs2)c2cc(F)c(Cl)cc21,O=C(c1cccs1)c1c[nH]c2ccccc12,0,,missing_label,,
1758,TOX27303,NC(=O)N(O)[C@@H]1C=C[C@H](Oc2cccc(Oc3ccc(F)cc3)c2)C1,0.0,valid,NC(=O)N(O)[C@@H]1C=C[C@H](Oc2cccc(Oc3ccc(F)cc3)c2)C1,NC(=O)N(O)C1C=CC(Oc2cccc(Oc3ccc(F)cc3)c2)C1,C1=CC(Oc2cccc(Oc3ccccc3)c2)CC1,0,,included_representative,M_ad7a4584f4433773,train
1759,TOX541,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,0.0,valid,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,0,,included_representative,M_67d8cc040782f316,calibration
1760,TOX20651,CO[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)C42OO3,0.0,valid,CO[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)C24OO3,COC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3,C1CC2CCOC3OC4CCC(C1)C23OO4,0,,included_representative,M_1942b5abbe450569,calibration
1761,TOX20652,C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1C32OO4,,valid,CC1C(=O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1C24OO3,CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4,O=C1CC2CCCC3CCC4OOC32C(O1)O4,0,,missing_label,,
1762,TOX20653,O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1,,valid,O=C(O)CCNC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1,O=C(O)CCNC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1,c1ccc(N=Nc2ccccc2)cc1,0,,missing_label,,
1763,TOX20656,CC(C)C(Br)C(=O)NC(N)=O,0.0,valid,CC(C)C(Br)C(=O)NC(N)=O,CC(C)C(Br)C(=O)NC(N)=O,__ACYCLIC__,0,,included_representative,M_15c31742fe3978ca,train
1764,TOX930,CN1CCC[C@H]1c1cccnc1,0.0,valid,CN1CCC[C@H]1c1cccnc1,CN1CCCC1c1cccnc1,c1cncc(C2CCCN2)c1,0,,included_representative,M_5b9b289468be02d1,test
1765,TOX543,Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C,0.0,valid,Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C,Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C,O=c1cc[nH]n1-c1ccccc1,0,,included_representative,M_62ca8f51b755e8af,train
1766,TOX1483,O=CCc1ccccc1,1.0,valid,O=CCc1ccccc1,O=CCc1ccccc1,c1ccccc1,0,,included_representative,M_cc84234a9370cb87,train
1767,TOX26438,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,0.0,valid,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,CC(=CC(=O)OCCCCCCCCC(=O)O)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O,C1COCC(CC2CO2)C1,0,,included_representative,M_5805eebd5f484d8b,train
1768,TOX26439,CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1,,valid,CCN(CC)C(=O)C(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1,CCN(CC)C(=O)C(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1,c1ccccc1,0,,missing_label,,
1769,TOX26437,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F,0.0,valid,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F,Nc1nc(Cl)nc2c1ncn2C1OC(CO)C(O)C1F,c1ncc2ncn(C3CCCO3)c2n1,0,,included_representative,M_bdab7cf0137a02fd,test
1770,TOX26434,O=C(CS(=O)Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,0.0,valid,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,O=C(C[S+]([O-])Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1,O=C(C[SH+]Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1,0,,included_representative,M_1e5a7d79baaad3a2,train
1771,TOX26435,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,0.0,valid,C[C@@H](O)C1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,CC(O)C1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)C(C)C12,O=C1CC2CC(SC3Cn4cnc[n+]4C3)=CN12,0,,included_representative,M_f51862dda809fc0f,calibration
1772,TOX26432,CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,,valid,CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,O=c1ccn(C2CC2)c2cc(N3CC4CC3CN4)ccc12,0,,missing_label,,
1773,TOX26433,CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1,,valid,CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1,CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1,c1ccc(CCNCCOc2ccccc2)cc1,0,,missing_label,,
1774,TOX26430,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12,0.0,valid,C[C@@H](O)C1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12,CC(O)C1C(=O)N2C(C(=O)O)=C(C3CCCO3)SC12,O=C1CC2SC(C3CCCO3)=CN12,0,,included_representative,M_130e233e15e9053e,calibration
1775,TOX27426,C=C(C)C1CC=C(C)C(=O)C1,0.0,valid,C=C(C)C1C=CC(C)C(=O)C1,C=C(C)C1C=CC(C)C(=O)C1,O=C1CC=CCC1,0,,included_representative,M_b6448bb14fdfaf1e,train
1776,TOX27135,Cc1ccccc1S,0.0,valid,Cc1ccccc1S,Cc1ccccc1S,c1ccccc1,0,,included_representative,M_1fefc03d55d2b1e4,train
1777,TOX27424,O=C1CCCCC1C1CCCCC1,0.0,valid,O=C1CCCCC1C1CCCCC1,O=C1CCCCC1C1CCCCC1,O=C1CCCCC1C1CCCCC1,0,,included_representative,M_05cf013648643c14,test
1778,TOX27137,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-],0.0,valid,C[C@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,,consistent_duplicate_collapsed,M_d0ef30e1e017528c,train
1779,TOX27422,CCC(=O)C1CC(C(C)C)CC=C1C,0.0,valid,CCC(=O)C1=C(C)CCC(C(C)C)C1,CCC(=O)C1=C(C)CCC(C(C)C)C1,C1=CCCCC1,0,,included_representative,M_3914a495481a9705,calibration
1780,TOX27131,CC(C)=CCOC(=O)c1ccccc1,,valid,CC(C)=CCOC(=O)c1ccccc1,CC(C)=CCOC(=O)c1ccccc1,c1ccccc1,0,,missing_label,,
1781,TOX27420,COc1cc(CCC(C)=O)ccc1O,0.0,valid,COc1cc(CCC(C)=O)ccc1O,COc1cc(CCC(C)=O)ccc1O,c1ccccc1,0,,included_representative,M_48aa73f46affbaf8,train
1782,TOX26051,OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO,0.0,valid,OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO,OCC(O)C(O)C(O)C(O)CO,__ACYCLIC__,0,,included_representative,M_710d9f107aeadb86,train
1783,TOX26403,N[C@H](C(=O)O)c1ccc(O)cc1,,valid,NC(C(=O)O)c1ccc(O)cc1,NC(C(=O)O)c1ccc(O)cc1,c1ccccc1,0,,missing_label,,
1784,TOX26054,COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O,0.0,valid,COc1c(O)c(C)c(C=CC(C)=CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(O)c1OC,COc1c(O)c(C)c(C=CC(C)=CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)c(O)c1OC,c1ccccc1,0,,included_representative,M_dc75ddbafea150f8,train
1785,TOX26507,CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1,,valid,CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1,CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1,c1ccc(CC(c2ccccc2)c2ccccc2)cc1,0,,missing_label,,
1786,TOX1212,O=C(O)c1ccc(O)c(O)c1,0.0,valid,O=C(O)c1ccc(O)c(O)c1,O=C(O)c1ccc(O)c(O)c1,c1ccccc1,0,,included_representative,M_c208adb38d658e40,train
1787,TOX1214,O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21,1.0,valid,O=C1CC(=O)c2c(c(O)c3ccccc3c2O)C1=O,O=C1CC(=O)c2c(c(O)c3ccccc3c2O)C1=O,O=C1CC(=O)c2cc3ccccc3cc2C1=O,0,,included_representative,M_207b59325ad0a5d4,test
1788,TOX29088,CCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
1789,TOX1217,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,0.0,valid,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,c1ccc(-c2cncnc2)cc1,0,,included_representative,M_8d90ea19ad50e57b,train
1790,TOX1219,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,1.0,valid,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,O=c1cc(-c2ccccc2)oc2ccccc12,0,,included_representative,M_fdb10e6b0c4171d1,train
1791,TOX26505,NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,,valid,NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,O=C(CCCN1CCC(N2CCCCC2)CC1)c1ccccc1,0,,missing_label,,
1792,TOX31547,Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)C2CCC3C2)c1,,valid,Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)C2CCC3C2)c1,Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)C2CCC3C2)c1,S=C(Nc1ccccc1)Oc1ccc2c(c1)C1CCC2C1,0,,missing_label,,
1793,TOX31544,O=C(CCCl)NCc1ccccc1,,valid,O=C(CCCl)NCc1ccccc1,O=C(CCCl)NCc1ccccc1,c1ccccc1,0,,missing_label,,
1794,TOX26059,COc1ccc(/C=C/C(=O)O)cc1,0.0,valid,COc1ccc(/C=C/C(=O)O)cc1,COc1ccc(C=CC(=O)O)cc1,c1ccccc1,0,,included_representative,M_8ed7bbd0b2b70e68,train
1795,TOX31545,CC(C)CCCC(C)NCCC(C)C,,valid,CC(C)CCCC(C)NCCC(C)C,CC(C)CCCC(C)NCCC(C)C,__ACYCLIC__,0,,missing_label,,
1796,TOX29084,CCCCCCCCCCn1cc[n+](C)c1,1.0,valid,CCCCCCCCCCn1cc[n+](C)c1,CCCCCCCCCCn1cc[n+](C)c1,c1c[nH+]c[nH]1,0,,included_representative,M_a9dc248f97ce6a2e,test
1797,TOX7328,O=S(=O)([O-])CO,0.0,valid,O=S(=O)(O)CO,O=S(=O)(O)CO,__ACYCLIC__,0,,included_representative,M_12f339a528e2a7ce,train
1798,TOX7329,C=CCCCCCCCC,,valid,C=CCCCCCCCC,C=CCCCCCCCC,__ACYCLIC__,0,,missing_label,,
1799,TOX7322,O=C1CCCCCCCCCCC1,0.0,valid,O=C1CCCCCCCCCCC1,O=C1CCCCCCCCCCC1,O=C1CCCCCCCCCCC1,0,,included_representative,M_208c48ab7148e1f9,train
1800,TOX7323,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,1.0,valid,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,c1ccc(Nc2ccccc2)cc1,0,,included_representative,M_3808e5e22b8bcc01,calibration
1801,TOX7320,O=[N+]([O-])c1ccc([O-])cc1,1.0,valid,O=[N+]([O-])c1ccc(O)cc1,O=[N+]([O-])c1ccc(O)cc1,c1ccccc1,0,,included_representative,M_45b4bf14191c6d24,train
1802,TOX7321,O=S(=O)([O-])c1ccc(O)cc1,0.0,valid,O=S(=O)(O)c1ccc(O)cc1,O=S(=O)(O)c1ccc(O)cc1,c1ccccc1,0,,conflicting_identity_labels,,
1803,TOX22248,c1cc(N(CC2CO2)CC2CO2)ccc1Cc1ccc(N(CC2CO2)CC2CO2)cc1,,valid,c1cc(N(CC2CO2)CC2CO2)ccc1Cc1ccc(N(CC2CO2)CC2CO2)cc1,c1cc(N(CC2CO2)CC2CO2)ccc1Cc1ccc(N(CC2CO2)CC2CO2)cc1,c1cc(N(CC2CO2)CC2CO2)ccc1Cc1ccc(N(CC2CO2)CC2CO2)cc1,0,,missing_label,,
1804,TOX21529,CC(=O)Nc1ccc(S(N)(=O)=O)cc1,0.0,valid,CC(=O)Nc1ccc(S(N)(=O)=O)cc1,CC(=O)Nc1ccc(S(N)(=O)=O)cc1,c1ccccc1,0,,included_representative,M_3a800cc19c077657,train
1805,TOX4598,O=C(OCc1ccccc1)c1ccccc1O,,valid,O=C(OCc1ccccc1)c1ccccc1O,O=C(OCc1ccccc1)c1ccccc1O,O=C(OCc1ccccc1)c1ccccc1,0,,missing_label,,
1806,TOX4599,c1ccc(CSCc2ccccc2)cc1,,valid,c1ccc(CSCc2ccccc2)cc1,c1ccc(CSCc2ccccc2)cc1,c1ccc(CSCc2ccccc2)cc1,0,,missing_label,,
1807,TOX4597,O=C(Cc1ccccc1)OCc1ccccc1,,valid,O=C(Cc1ccccc1)OCc1ccccc1,O=C(Cc1ccccc1)OCc1ccccc1,O=C(Cc1ccccc1)OCc1ccccc1,0,,missing_label,,
1808,TOX24489,CC(=O)C(Cl)C(=O)N(C)C,0.0,valid,CC(=O)C(Cl)C(=O)N(C)C,CC(=O)C(Cl)C(=O)N(C)C,__ACYCLIC__,0,,included_representative,M_9ce7e75a18c00c67,train
1809,TOX24488,N#CC1(N)CCCCC1,0.0,valid,N#CC1(N)CCCCC1,N#CC1(N)CCCCC1,C1CCCCC1,0,,included_representative,M_a77d55783384fab2,calibration
1810,TOX24481,O=C1CCCCCN1SSN1CCCCCC1=O,,valid,O=C1CCCCCN1SSN1CCCCCC1=O,O=C1CCCCCN1SSN1CCCCCC1=O,O=C1CCCCCN1SSN1CCCCCC1=O,0,,missing_label,,
1811,TOX28651,CCOC(=O)NNc1ccc(N(CC)CC(C)O)nn1,0.0,valid,CCOC(=O)NNc1ccc(N(CC)CC(C)O)nn1,CCOC(=O)NNc1ccc(N(CC)CC(C)O)nn1,c1ccnnc1,0,,included_representative,M_9c9f4990fb725ba4,test
1812,TOX28652,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)CCC(=O)O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
1813,TOX28653,S=C(SSC(=S)N1CCCCC1)N1CCCCC1,0.0,valid,S=C(SSC(=S)N1CCCCC1)N1CCCCC1,S=C(SSC(=S)N1CCCCC1)N1CCCCC1,S=C(SSC(=S)N1CCCCC1)N1CCCCC1,0,,included_representative,M_40e22faac5b548be,train
1814,TOX13649,COC(=O)CC#N,0.0,valid,COC(=O)CC#N,COC(=O)CC#N,__ACYCLIC__,0,,included_representative,M_48795d0088dff400,train
1815,TOX24484,CC(C)CCCCCCN,0.0,valid,CC(C)CCCCCCN,CC(C)CCCCCCN,__ACYCLIC__,0,,included_representative,M_f62035e9acf8bdc1,train
1816,TOX28656,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C,1.0,valid,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C,CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(Cl)C(O)CC21C,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_07c9e08f7341a7cc,train
1817,TOX24486,CC(C)NC(=O)NC(C)C,0.0,valid,CC(C)NC(=O)NC(C)C,CC(C)NC(=O)NC(C)C,__ACYCLIC__,0,,included_representative,M_aed9f7b216168ca9,train
1818,TOX17734,CCCCCCCCCCCCCCC(Br)C(=O)O,1.0,valid,CCCCCCCCCCCCCCC(Br)C(=O)O,CCCCCCCCCCCCCCC(Br)C(=O)O,__ACYCLIC__,0,,included_representative,M_213daa3a4fa798c0,train
1819,TOX24375,C=CCOCC(O)CO,0.0,valid,C=CCOCC(O)CO,C=CCOCC(O)CO,__ACYCLIC__,0,,included_representative,M_1c38f13409497b08,train
1820,TOX24374,CC(=O)c1ccc(C)cc1,0.0,valid,CC(=O)c1ccc(C)cc1,CC(=O)c1ccc(C)cc1,c1ccccc1,0,,included_representative,M_3634243250e1e93d,train
1821,TOX17730,O=C(O)c1cc(O)c2ccccc2c1O,,valid,O=C(O)c1cc(O)c2ccccc2c1O,O=C(O)c1cc(O)c2ccccc2c1O,c1ccc2ccccc2c1,0,,missing_label,,
1822,TOX24371,O=S(=O)(O)CCCN1CCOCC1,0.0,valid,O=S(=O)(O)CCCN1CCOCC1,O=S(=O)(O)CCCN1CCOCC1,C1COCCN1,0,,included_representative,M_3de85e8d5a43844e,train
1823,TOX24370,CCCCNc1ccccc1,0.0,valid,CCCCNc1ccccc1,CCCCNc1ccccc1,c1ccccc1,0,,included_representative,M_e379644c641a0e7c,train
1824,TOX27935,FC(F)(F)c1ccc(Cl)cc1Cl,0.0,valid,FC(F)(F)c1ccc(Cl)cc1Cl,FC(F)(F)c1ccc(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_5e4ae42e8e70ed9d,train
1825,TOX27936,Oc1ccc(Sc2ccc(O)cc2)cc1,1.0,valid,Oc1ccc(Sc2ccc(O)cc2)cc1,Oc1ccc(Sc2ccc(O)cc2)cc1,c1ccc(Sc2ccccc2)cc1,0,,included_representative,M_8d3fb7dcc8e386d5,test
1826,TOX27937,O=C(c1ccc(O)cc1)c1ccc(Cl)cc1,,valid,O=C(c1ccc(O)cc1)c1ccc(Cl)cc1,O=C(c1ccc(O)cc1)c1ccc(Cl)cc1,O=C(c1ccccc1)c1ccccc1,0,,missing_label,,
1827,TOX17739,Oc1ccc(Nc2ccccc2)cc1,1.0,valid,Oc1ccc(Nc2ccccc2)cc1,Oc1ccc(Nc2ccccc2)cc1,c1ccc(Nc2ccccc2)cc1,0,,included_representative,M_9f4bd91f2acb0a65,calibration
1828,TOX7386,C=CC(=O)OCCCCCCCC(C)C,0.0,valid,C=CC(=O)OCCCCCCCC(C)C,C=CC(=O)OCCCCCCCC(C)C,__ACYCLIC__,0,,included_representative,M_a539c05919d1806a,train
1829,TOX27932,O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O,1.0,valid,O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O,O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_f11819fab3e5818f,test
1830,TOX24378,CCCCC(CC)COC(=O)CC#N,0.0,valid,CCCCC(CC)COC(=O)CC#N,CCCCC(CC)COC(=O)CC#N,__ACYCLIC__,0,,included_representative,M_3fa7d43dbcac2967,train
1831,TOX6181,O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O,1.0,valid,O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O,O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O,O=C(Nc1ccccc1)c1ccccc1,0,,included_representative,M_1f2662862dfcd9df,test
1832,TOX6183,CCCCN(CCCC)CCCC,0.0,valid,CCCCN(CCCC)CCCC,CCCCN(CCCC)CCCC,__ACYCLIC__,0,,included_representative,M_22fd91207eb3b567,train
1833,TOX31018,Cc1cc(O)c(C)c(C)c1O,,valid,Cc1cc(O)c(C)c(C)c1O,Cc1cc(O)c(C)c(C)c1O,c1ccccc1,0,,missing_label,,
1834,TOX2749,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,,valid,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1,O=C(Cc1ccccc1)NC1C(=O)N2C=CCSC12,0,,missing_label,,
1835,TOX2748,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,0.0,valid,NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1,O=C(Cc1ccccc1)NC1C(=O)N2C=CCSC12,0,,included_representative,M_b8c2463d6327ac18,train
1836,TOX2743,O=NN(CCCl)C(=O)NCCCl,0.0,valid,O=NN(CCCl)C(=O)NCCCl,O=NN(CCCl)C(=O)NCCCl,__ACYCLIC__,0,,included_representative,M_e01289c2c6291866,train
1837,TOX2742,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O,1.0,valid,CC(=O)[C@]1(O)C=C2C(=O)c3c(c(O)c4c(O)cccc4c3O)C(=O)C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1,CC(=O)C1(O)C=C2C(=O)c3c(c(O)c4c(O)cccc4c3O)C(=O)C2C(OC2CC(N)C(O)C(C)O2)C1,O=C1C2=CCCC(OC3CCCCO3)C2C(=O)c2cc3ccccc3cc21,0,,included_representative,M_d079205caaca0f60,test
1838,TOX2741,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,0.0,valid,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,c1ccccc1,0,,included_representative,M_7594d779a99c62a0,train
1839,TOX25685,CC1(c2ccccc2)OC(C(=O)O)=CC1=O,0.0,valid,CC1(c2ccccc2)OC(C(=O)O)=CC1=O,CC1(c2ccccc2)OC(C(=O)O)=CC1=O,O=C1C=COC1c1ccccc1,0,,included_representative,M_ed213fb78b2c22f1,test
1840,TOX25686,COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2,0.0,valid,COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2,COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2,O=C(NC1CN2CCC1CC2)c1ccccc1,0,,included_representative,M_2e7e6eaa11a4f564,train
1841,TOX25687,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC,0.0,valid,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC,CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC,O=C(NCC1CCCN1)c1ccccc1,0,,included_representative,M_c7e4fb94f8ab3851,train
1842,TOX25680,CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1,0.0,valid,CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1,CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1,O=C(Nc1ccccc1)c1cc2ccccc2[nH]c1=O,0,,included_representative,M_e27940f29c08e1e2,train
1843,TOX25681,C[C@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@@H](C)N1,,valid,C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1,CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1,c1ccc2c(c1)c1ccccc1n2CCCN1CCNCC1,0,,missing_label,,
1844,TOX25682,CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C,0.0,valid,CC(N=C(N=c1cc[nH]cc1)NC#N)C(C)(C)C,CC(N=C(N=c1cc[nH]cc1)NC#N)C(C)(C)C,N=c1cc[nH]cc1,0,,included_representative,M_5bbbfd58b2079575,train
1845,TOX25683,CC(Cc1ccccc1)(NC(=O)CN)c1ccccc1,,valid,CC(Cc1ccccc1)(NC(=O)CN)c1ccccc1,CC(Cc1ccccc1)(NC(=O)CN)c1ccccc1,c1ccc(CCc2ccccc2)cc1,0,,missing_label,,
1846,TOX6450,CCO[Si](OCC)(OCC)OCC,,valid,CCO[Si](OCC)(OCC)OCC,CCO[Si](OCC)(OCC)OCC,__ACYCLIC__,0,,missing_label,,
1847,TOX25688,O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1,0.0,valid,O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1,O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1,O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1,0,,included_representative,M_b20276e411af4d8f,test
1848,TOX25689,O=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)C[C@H](O)[C@@H]1N1CCCCC1,,valid,O=C(O)CC/C=C\CC[C@@H]1[C@@H](N2CCCCC2)[C@@H](O)C[C@@H]1OCc1ccc(-c2ccccc2)cc1,O=C(O)CCC=CCCC1C(OCc2ccc(-c3ccccc3)cc2)CC(O)C1N1CCCCC1,c1ccc(-c2ccc(COC3CCC(N4CCCCC4)C3)cc2)cc1,0,,missing_label,,
1849,TOX647,O=Cc1ccco1,0.0,valid,O=Cc1ccco1,O=Cc1ccco1,c1ccoc1,0,,included_representative,M_4a5b4eb27d2e8402,calibration
1850,TOX646,c1ccoc1,0.0,valid,c1ccoc1,c1ccoc1,c1ccoc1,0,,included_representative,M_39d2b6272e06abef,calibration
1851,TOX5249,CCCCCCCCCCCCC1CO1,0.0,valid,CCCCCCCCCCCCC1CO1,CCCCCCCCCCCCC1CO1,C1CO1,0,,included_representative,M_92908f16380fb1ce,test
1852,TOX3113,COc1ccccc1O,0.0,valid,COc1ccccc1O,COc1ccccc1O,c1ccccc1,0,,included_representative,M_f3096c440b010109,train
1853,TOX2562,Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O,0.0,valid,Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O,Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O,O=c1c2ccccc2ncn1-c1ccccc1,0,,included_representative,M_843af64c298db2f5,calibration
1854,TOX5240,C=CC1CO1,0.0,valid,C=CC1CO1,C=CC1CO1,C1CO1,0,,included_representative,M_e43d0924888ef401,test
1855,TOX2565,C=CCN1C(=O)C(CC(C)C)NC1=S,0.0,valid,C=CCn1c(O)c(CC(C)C)[nH]c1=S,C=CCn1c(O)c(CC(C)C)[nH]c1=S,S=c1[nH]cc[nH]1,0,,included_representative,M_6135d2db8c68c182,train
1856,TOX648,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,0.0,valid,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,c1ccc(NCc2ccco2)cc1,0,,included_representative,M_735ca12353622aec,calibration
1857,TOX3169,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,,valid,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,O=C1N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C=NC12CCCC2,0,,missing_label,,
1858,TOX5113,CC(C)CC(C)N,0.0,valid,CC(C)CC(C)N,CC(C)CC(C)N,__ACYCLIC__,0,,included_representative,M_394c7997eb141699,train
1859,TOX3163,COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I,,valid,COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I,COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I,c1ccccc1,0,,missing_label,,
1860,TOX3166,CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I,0.0,valid,CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I,CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I,O=C(CNC(=O)c1ccccc1)Nc1ccccc1,0,,included_representative,M_5d06448bbf01407a,test
1861,TOX12516,CCCCCCCCSCCO,,valid,CCCCCCCCSCCO,CCCCCCCCSCCO,__ACYCLIC__,0,,missing_label,,
1862,TOX25429,CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12,0.0,valid,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O,CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O,O=C1CCOC2OC3CCCCC3OC12,0,,included_representative,M_4d6ca546e472f4d3,calibration
1863,TOX12514,O=Cc1ccccc1C=O,1.0,valid,O=Cc1ccccc1C=O,O=Cc1ccccc1C=O,c1ccccc1,0,,included_representative,M_6131e6ef70a37771,train
1864,TOX25359,CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1,,valid,CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1,CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1,c1ccc2c(c1)Sc1ccccc1C2CC1CCCNC1,0,,missing_label,,
1865,TOX12513,Cc1cc(C)n(CO)n1,0.0,valid,Cc1cc(C)n(CO)n1,Cc1cc(C)n(CO)n1,c1cn[nH]c1,0,,included_representative,M_d9cebd1ea68e6505,test
1866,TOX6536,O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12,0.0,valid,O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12,O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12,O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12,0,,included_representative,M_1e3de9f19ae16e20,calibration
1867,TOX12511,CCN1CN(CC)CN(CC)C1,0.0,valid,CCN1CN(CC)CN(CC)C1,CCN1CN(CC)CN(CC)C1,C1NCNCN1,0,,included_representative,M_b9db286c1b2a639b,train
1868,TOX25420,Cc1ncc([N+](=O)[O-])n1CC(O)CCl,0.0,valid,Cc1ncc([N+](=O)[O-])n1CC(O)CCl,Cc1ncc([N+](=O)[O-])n1CC(O)CCl,c1c[nH]cn1,0,,included_representative,M_c0933f9f782cfd11,test
1869,TOX25350,NCC1CCC(C(=O)O)CC1,0.0,valid,NCC1CCC(C(=O)O)CC1,NCC1CCC(C(=O)O)CC1,C1CCCCC1,0,,included_representative,M_c336c3fdece9cc9a,calibration
1870,TOX25351,COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,0.0,valid,COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,O=S(=O)(Nc1ccncn1)c1ccccc1,0,,included_representative,M_87267c06a7267df6,calibration
1871,TOX22436,COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O,0.0,valid,COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O,COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_01e2710d85cb685a,test
1872,TOX22437,COC(=O)Nc1ccc(Cl)c(Cl)c1,,valid,COC(=O)Nc1ccc(Cl)c(Cl)c1,COC(=O)Nc1ccc(Cl)c(Cl)c1,c1ccccc1,0,,missing_label,,
1873,TOX25354,CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)C(O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O,0.0,valid,CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)C(O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O,CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O,O=C1CCc2ccc(cc2)Oc2cc3cc(c2OC2OCCCC2OC2CCCCO2)Oc2ccc(cc2)CC2NC(=O)C(NC(=O)C3NC(=O)CN1)c1cccc(c1)-c1ccccc1CNC2=O,0,,included_representative,M_11181948f9dbe54f,train
1874,TOX25355,CC[C@H](C)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSC([C@H](N)[C@H](C)CC)=N1)C(=O)N[C@@H]1CCCCNC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](CCCN)NC1=O,0.0,valid,CC[C@@H](C)C1NC(=O)C(CCCN)NC(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C2CSC([C@H](N)[C@H](C)CC)=N2)[C@@H](C)CC)CCCCNC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(Cc2c[nH]cn2)NC(=O)C(Cc2ccccc2)NC1=O,CCC(C)C(N)C1=NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC2CCCCNC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(Cc3c[nH]cn3)NC(=O)C(Cc3ccccc3)NC(=O)C(C(C)CC)NC(=O)C(CCCN)NC2=O)C(C)CC)CS1,O=C1CNC(=O)CNC(=O)C(Cc2c[nH]cn2)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)C(NC(=O)CNC(=O)CNC(=O)CNC(=O)C2CSC=N2)CCCCN1,0,,included_representative,M_718cae712ab6463b,test
1875,TOX16467,O=S(=O)([O-])c1ccccc1C=Cc1ccc(-c2ccc(C=Cc3ccccc3S(=O)(=O)[O-])cc2)cc1,0.0,valid,O=S(=O)(O)c1ccccc1C=Cc1ccc(-c2ccc(C=Cc3ccccc3S(=O)(=O)O)cc2)cc1,O=S(=O)(O)c1ccccc1C=Cc1ccc(-c2ccc(C=Cc3ccccc3S(=O)(=O)O)cc2)cc1,C(=Cc1ccc(-c2ccc(C=Cc3ccccc3)cc2)cc1)c1ccccc1,0,,included_representative,M_fecc201abd8bbc0a,calibration
1876,TOX423,O=C/C(Cl)=C(/Cl)C(=O)O,,valid,O=C/C(Cl)=C(/Cl)C(=O)O,O=CC(Cl)=C(Cl)C(=O)O,__ACYCLIC__,0,,missing_label,,
1877,TOX421,Cl[C@H]1OCCO[C@@H]1Cl,0.0,valid,Cl[C@H]1OCCO[C@@H]1Cl,ClC1OCCOC1Cl,C1COCCO1,0,,included_representative,M_30945ae24124c242,test
1878,TOX420,C#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1,0.0,valid,C#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1,C#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1,c1ccccc1,0,,included_representative,M_896cf0d6501b8616,train
1879,TOX427,Nc1cc(Cl)c(N)c(Cl)c1,0.0,valid,Nc1cc(Cl)c(N)c(Cl)c1,Nc1cc(Cl)c(N)c(Cl)c1,c1ccccc1,0,,included_representative,M_8bd0e966f69e7a1b,train
1880,TOX426,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,1.0,valid,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,c1ccccc1,0,,included_representative,M_e9e216a04317b8eb,train
1881,TOX425,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,1.0,valid,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,O=C1C=CC(=O)c2ccccc21,0,,included_representative,M_2eb8f970c92a8ee2,train
1882,TOX424,C=C(C)C(=O)Nc1ccc(Cl)c(Cl)c1,1.0,valid,C=C(C)C(=O)Nc1ccc(Cl)c(Cl)c1,C=C(C)C(=O)Nc1ccc(Cl)c(Cl)c1,c1ccccc1,0,,included_representative,M_0c22f62d43080106,train
1883,TOX428,O=C(O)C(Cl)Cl,0.0,valid,O=C(O)C(Cl)Cl,O=C(O)C(Cl)Cl,__ACYCLIC__,0,,included_representative,M_6184393506027441,train
1884,TOX1980,CCCCCC(=O)OCC,0.0,valid,CCCCCC(=O)OCC,CCCCCC(=O)OCC,__ACYCLIC__,0,,included_representative,M_d567876e2ef8b713,train
1885,TOX1982,CCCCOC(C)=O,0.0,valid,CCCCOC(C)=O,CCCCOC(C)=O,__ACYCLIC__,0,,included_representative,M_8be557195a443258,train
1886,TOX1984,CCCCCCCCCCCCN,,valid,CCCCCCCCCCCCN,CCCCCCCCCCCCN,__ACYCLIC__,0,,missing_label,,
1887,TOX1986,CCCCOP(=O)(OCCCC)OCCCC,0.0,valid,CCCCOP(=O)(OCCCC)OCCCC,CCCCOP(=O)(OCCCC)OCCCC,__ACYCLIC__,0,,included_representative,M_ff80a0d5103ebac8,train
1888,TOX28654,Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N,1.0,valid,Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N,Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N,c1ccc2[s+]c3ccccc3nc2c1,0,,included_representative,M_94fd12b376ddf749,train
1889,TOX4359,Oc1cc(Cl)c(Cl)cc1Cl,1.0,valid,Oc1cc(Cl)c(Cl)cc1Cl,Oc1cc(Cl)c(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_c2d9e360545b7b0f,train
1890,TOX7916,CCC(C)(CCC(C)C)C(=O)O,0.0,valid,CCC(C)(CCC(C)C)C(=O)O,CCC(C)(CCC(C)C)C(=O)O,__ACYCLIC__,0,,included_representative,M_75668644f21f01b6,train
1891,TOX23747,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C1c1cccc([N+](=O)[O-])c1,,valid,COC(=O)C1=C(C)N=C(C)C(C(=O)OCCc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C1c1cccc([N+](=O)[O-])c1,COC(=O)C1=C(C)N=C(C)C(C(=O)OCCc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C1c1cccc([N+](=O)[O-])c1,O=C(OCCc1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1)C1C=NC=CC1c1ccccc1,0,,missing_label,,
1892,TOX2472,CCCCc1ccccc1,0.0,valid,CCCCc1ccccc1,CCCCc1ccccc1,c1ccccc1,0,,included_representative,M_2aa9cd73de060797,train
1893,TOX15209,O=c1[nH]c(=O)c2c[nH]nc2[nH]1,,valid,O=c1[nH]c(=O)c2c[nH]nc2[nH]1,O=c1[nH]c(=O)c2c[nH]nc2[nH]1,O=c1[nH]c(=O)c2c[nH]nc2[nH]1,0,,missing_label,,
1894,TOX15206,C=CCSSCC=C,0.0,valid,C=CCSSCC=C,C=CCSSCC=C,__ACYCLIC__,0,,included_representative,M_eaab3cf351a02d81,train
1895,TOX15204,C=C(C)C(=O)O[Sn](CCCC)(CCCC)CCCC,1.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
1896,TOX21424,CC(C)CCCC(C)(C)O,0.0,valid,CC(C)CCCC(C)(C)O,CC(C)CCCC(C)(C)O,__ACYCLIC__,0,,included_representative,M_77f1a9a2cc916c73,train
1897,TOX21425,CCC/C=C/C=O,0.0,valid,CCC/C=C/C=O,CCCC=CC=O,__ACYCLIC__,0,,included_representative,M_6867f413110e9d46,train
1898,TOX21426,C1=COCCC1,,valid,C1=COCCC1,C1=COCCC1,C1=COCCC1,0,,missing_label,,
1899,TOX21420,O=C(O)c1ccco1,0.0,valid,O=C(O)c1ccco1,O=C(O)c1ccco1,c1ccoc1,0,,included_representative,M_99769322a6bacd05,calibration
1900,TOX21421,COc1cc(OC)c2ccc(=O)oc2c1,,valid,COc1cc(OC)c2ccc(=O)oc2c1,COc1cc(OC)c2ccc(=O)oc2c1,O=c1ccc2ccccc2o1,0,,missing_label,,
1901,TOX21422,Cc1cc(=O)oc2cc(N(C)C)ccc12,,valid,Cc1cc(=O)oc2cc(N(C)C)ccc12,Cc1cc(=O)oc2cc(N(C)C)ccc12,O=c1ccc2ccccc2o1,0,,missing_label,,
1902,TOX21423,C=CN1CCCCCC1=O,0.0,valid,C=CN1CCCCCC1=O,C=CN1CCCCCC1=O,O=C1CCCCCN1,0,,included_representative,M_fa594c98a8e9471f,train
1903,TOX27118,Cc1occc1S,0.0,valid,Cc1occc1S,Cc1occc1S,c1ccoc1,0,,included_representative,M_62cefa6566f3f118,calibration
1904,TOX1901,CCCOC(C)=O,0.0,valid,CCCOC(C)=O,CCCOC(C)=O,__ACYCLIC__,0,,included_representative,M_f2e7e1356251a091,train
1905,TOX27444,Cc1ccc2c(c1)CCCN2,0.0,valid,Cc1ccc2c(c1)CCCN2,Cc1ccc2c(c1)CCCN2,c1ccc2c(c1)CCCN2,0,,included_representative,M_3a1b8bb9fd1a6052,test
1906,TOX27113,CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OCC[C@H]21,1.0,valid,CC1(C)CCC[C@]2(C)[C@H]3CCO[C@]3(C)CC[C@@H]12,CC1(C)CCCC2(C)C1CCC1(C)OCCC12,C1CCC2C(C1)CCC1OCCC12,0,,included_representative,M_1a88eba8c24ef854,train
1907,TOX27446,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0.0,valid,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,O=C(COc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,,included_representative,M_6e237f91e117d899,test
1908,TOX27447,NNC(=O)OCc1ccccc1,0.0,valid,NNC(=O)OCc1ccccc1,NNC(=O)OCc1ccccc1,c1ccccc1,0,,included_representative,M_59f3d84c78d0d9bd,train
1909,TOX27440,CC(C)c1ccc(C#N)cc1,0.0,valid,CC(C)c1ccc(C#N)cc1,CC(C)c1ccc(C#N)cc1,c1ccccc1,0,,included_representative,M_4fb4de7213496d32,train
1910,TOX27117,Cl[Yb](Cl)Cl,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
1911,TOX27443,COc1cc(C)cc(O)c1,0.0,valid,COc1cc(C)cc(O)c1,COc1cc(C)cc(O)c1,c1ccccc1,0,,included_representative,M_faa9d615bb706baa,train
1912,TOX5401,C=CC(=O)OCCCCCCOC(=O)C=C,0.0,valid,C=CC(=O)OCCCCCCOC(=O)C=C,C=CC(=O)OCCCCCCOC(=O)C=C,__ACYCLIC__,0,,included_representative,M_7b5643914abfaab0,train
1913,TOX8120,C=CC(C)(C)CC(=O)OC,0.0,valid,C=CC(C)(C)CC(=O)OC,C=CC(C)(C)CC(=O)OC,__ACYCLIC__,0,,included_representative,M_5d8c76414b8faeff,train
1914,TOX5403,CCCCCCOC(=O)c1ccccc1,0.0,valid,CCCCCCOC(=O)c1ccccc1,CCCCCCOC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_05ed83fdff0d853f,train
1915,TOX5402,C=CCCCC,0.0,valid,C=CCCCC,C=CCCCC,__ACYCLIC__,0,,included_representative,M_8c5b6f8d56de5b1b,train
1916,TOX5404,CCCCCCc1ccc(-c2ccc(C#N)cc2)cc1,1.0,valid,CCCCCCc1ccc(-c2ccc(C#N)cc2)cc1,CCCCCCc1ccc(-c2ccc(C#N)cc2)cc1,c1ccc(-c2ccccc2)cc1,0,,included_representative,M_fc428ace6526324c,train
1917,TOX5406,C=C(C)C(=O)OCCCCCC,0.0,valid,C=C(C)C(=O)OCCCCCC,C=C(C)C(=O)OCCCCCC,__ACYCLIC__,0,,included_representative,M_838eda64cd71c65e,train
1918,TOX5409,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3,,valid,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3,COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3,O=C1OC(C2NCCc3cc4c(cc32)OCO4)c2ccccc21,0,,missing_label,M_a457524c9f5a4a99,train
1919,TOX5746,O=[N+]([O-])c1ccccc1-c1ccccc1,0.0,valid,O=[N+]([O-])c1ccccc1-c1ccccc1,O=[N+]([O-])c1ccccc1-c1ccccc1,c1ccc(-c2ccccc2)cc1,0,,included_representative,M_032856a2a8e6c7cf,train
1920,TOX9189,N=C(N)N.N=C(N)N.O=C(O)O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
1921,TOX5744,O=[N+]([O-])c1ccccc1CCl,0.0,valid,O=[N+]([O-])c1ccccc1CCl,O=[N+]([O-])c1ccccc1CCl,c1ccccc1,0,,included_representative,M_48e4727077788d8c,train
1922,TOX5745,O=[N+]([O-])c1ccc(CCl)cc1,0.0,valid,O=[N+]([O-])c1ccc(CCl)cc1,O=[N+]([O-])c1ccc(CCl)cc1,c1ccccc1,0,,included_representative,M_7a534621aef83432,train
1923,TOX5742,O=C(Cl)c1ccc([N+](=O)[O-])cc1,0.0,valid,O=C(Cl)c1ccc([N+](=O)[O-])cc1,O=C(Cl)c1ccc([N+](=O)[O-])cc1,c1ccccc1,0,,included_representative,M_83e43640cfcc7dbf,train
1924,TOX5743,O=[N+]([O-])c1cccc(CCl)c1,0.0,valid,O=[N+]([O-])c1cccc(CCl)c1,O=[N+]([O-])c1cccc(CCl)c1,c1ccccc1,0,,included_representative,M_148eb23509c65d4d,train
1925,TOX5740,O=C(Cl)c1cccc([N+](=O)[O-])c1,0.0,valid,O=C(Cl)c1cccc([N+](=O)[O-])c1,O=C(Cl)c1cccc([N+](=O)[O-])c1,c1ccccc1,0,,included_representative,M_9c0eb8eba6b18cae,train
1926,TOX5741,O=C(Cl)c1ccccc1[N+](=O)[O-],0.0,valid,O=C(Cl)c1ccccc1[N+](=O)[O-],O=C(Cl)c1ccccc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_2370db913b18aa01,train
1927,TOX9182,CC(C)CC(=O)O,0.0,valid,CC(C)CC(=O)O,CC(C)CC(=O)O,__ACYCLIC__,0,,included_representative,M_24d054586321f0e6,train
1928,TOX9184,Nc1ccc(S(=O)(=O)[O-])cc1,0.0,valid,Nc1ccc(S(=O)(=O)O)cc1,Nc1ccc(S(=O)(=O)O)cc1,c1ccccc1,0,,included_representative,M_f7d99d6ff9a5fb03,train
1929,TOX9186,Cc1nc(N)nc(N)n1,0.0,valid,Cc1nc(N)nc(N)n1,Cc1nc(N)nc(N)n1,c1ncncn1,0,,included_representative,M_44d39b6d3ea73ac7,train
1930,TOX5749,O=[N+]([O-])c1ccccc1Nc1ccccc1,0.0,valid,O=[N+]([O-])c1ccccc1Nc1ccccc1,O=[N+]([O-])c1ccccc1Nc1ccccc1,c1ccc(Nc2ccccc2)cc1,0,,included_representative,M_c0db04e20a0b3cfb,calibration
1931,TOX1596,CCCCCCCCCCCCCCCCC(=O)O,0.0,valid,CCCCCCCCCCCCCCCCC(=O)O,CCCCCCCCCCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_17108b25bc9ad0cb,train
1932,TOX14005,NS(=O)(=O)O,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
1933,TOX11521,[PbH2+2],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
1934,TOX31548,CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1,,valid,CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1,CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,,missing_label,,
1935,TOX18,CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2,1.0,valid,CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2,CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2,c1ccc2c(c1)Cc1ccccc1-2,0,,included_representative,M_f94ced1943d4ee5e,test
1936,TOX9233,O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O,0.0,valid,O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O,O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O,O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O,0,,included_representative,M_6ca5c5054c3dfe0a,calibration
1937,TOX9230,CC(C)(C)N(CCO)CCO,0.0,valid,CC(C)(C)N(CCO)CCO,CC(C)(C)N(CCO)CCO,__ACYCLIC__,0,,included_representative,M_7a675245ba3c0cd3,train
1938,TOX9231,CC(CO)CO,0.0,valid,CC(CO)CO,CC(CO)CO,__ACYCLIC__,0,,included_representative,M_f6a38d4300b49968,train
1939,TOX9236,C=C(C)C(=O)OCCCCCCCCCCCCC,0.0,valid,C=C(C)C(=O)OCCCCCCCCCCCCC,C=C(C)C(=O)OCCCCCCCCCCCCC,__ACYCLIC__,0,,included_representative,M_cc5c37543bcabd9b,train
1940,TOX9237,C=C(C)C(=O)OCCC[Si](OC)(OC)OC,0.0,valid,C=C(C)C(=O)OCCC[Si](OC)(OC)OC,C=C(C)C(=O)OCCC[Si](OC)(OC)OC,__ACYCLIC__,0,,included_representative,M_ea39784829ccbf35,train
1941,TOX9234,C=CC(C)CCC=C(C)C,0.0,valid,C=CC(C)CCC=C(C)C,C=CC(C)CCC=C(C)C,__ACYCLIC__,0,,included_representative,M_4751f4ad5e979621,train
1942,TOX9235,C=CCCCCCCCCCCC,0.0,valid,C=CCCCCCCCCCCC,C=CCCCCCCCCCCC,__ACYCLIC__,0,,included_representative,M_e793a1d1614f7177,train
1943,TOX31549,CCCCN(CCCC)C(C(N)=O)c1ccc(OC)cc1,,valid,CCCCN(CCCC)C(C(N)=O)c1ccc(OC)cc1,CCCCN(CCCC)C(C(N)=O)c1ccc(OC)cc1,c1ccccc1,0,,missing_label,,
1944,TOX20461,OCC(S)CS,0.0,valid,OCC(S)CS,OCC(S)CS,__ACYCLIC__,0,,included_representative,M_ff837e3857145f0c,train
1945,TOX20464,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C,1.0,valid,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3C(C)[C@@H](OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,CC(=O)OC12COC1CC(O)C1(C)C(=O)C(=O)C3C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C,O=C(CCc1ccccc1)OC1CC2CC(C1)C(OC(=O)c1ccccc1)C1C(CCC3OCC31)C(=O)C2=O,0,,included_representative,M_a6d4ca142da88c6f,train
1946,TOX28823,CCCN(CCC)CCc1c[nH]c2ccccc12,,valid,CCCN(CCC)CCc1c[nH]c2ccccc12,CCCN(CCC)CCc1c[nH]c2ccccc12,c1ccc2[nH]ccc2c1,0,,missing_label,,
1947,TOX28822,CN(C)CCc1c[nH]c2ccccc12,0.0,valid,CN(C)CCc1c[nH]c2ccccc12,CN(C)CCc1c[nH]c2ccccc12,c1ccc2[nH]ccc2c1,0,,included_representative,M_0e34a1ad074c9b84,train
1948,TOX28821,CCN(CC)CCc1c[nH]c2ccccc12.CCN(CC)CCc1c[nH]c2ccccc12,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
1949,TOX28536,CCCCc1cc2c(=O)c(C(=O)OC)c[nH]c2cc1OCc1ccccc1,0.0,valid,CCCCc1cc2c(=O)c(C(=O)OC)c[nH]c2cc1OCc1ccccc1,CCCCc1cc2c(=O)c(C(=O)OC)c[nH]c2cc1OCc1ccccc1,O=c1cc[nH]c2cc(OCc3ccccc3)ccc12,0,,included_representative,M_6595280928cc3efa,test
1950,TOX28827,NC1(c2ccccc2)CCCCC1,,valid,NC1(c2ccccc2)CCCCC1,NC1(c2ccccc2)CCCCC1,c1ccc(C2CCCCC2)cc1,0,,missing_label,,
1951,TOX28826,COc1ccc2[nH]cc(CCN(C(C)C)C(C)C)c2c1,0.0,valid,COc1ccc2[nH]cc(CCN(C(C)C)C(C)C)c2c1,COc1ccc2[nH]cc(CCN(C(C)C)C(C)C)c2c1,c1ccc2[nH]ccc2c1,0,,included_representative,M_db2e85d9a8c05c87,train
1952,TOX21844,O=C1O[C@@H]2[C@@H](O)[C@H](O)O[C@@H]2[C@H]1O,,valid,O=C1O[C@H]2C(O[C@@H](O)[C@@H]2O)C1O,O=C1OC2C(O)C(O)OC2C1O,O=C1CC2OCCC2O1,0,,missing_label,,
1953,TOX28824,CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12,0.0,valid,CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12,CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12,c1ccc2[nH]ccc2c1,0,,included_representative,M_f80dacd698738f37,train
1954,TOX28829,COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C,0.0,valid,COC(=O)C1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C,COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C,O=C(OC1CC2CCC(C1)N2)c1ccccc1,0,,included_representative,M_28d8f13fd716fe7b,train
1955,TOX28828,c1ccc(CN2CCNCC2)cc1,0.0,valid,c1ccc(CN2CCNCC2)cc1,c1ccc(CN2CCNCC2)cc1,c1ccc(CN2CCNCC2)cc1,0,,included_representative,M_fba8ed2fbe55b1a3,calibration
1956,TOX28539,Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCCN[C@@H](C)c3ccccc3)cs2)cs1)C(C)O)C(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1,0.0,valid,Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCCN[C@@H](C)c3ccccc3)cs2)cs1)C(C)O)C(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1,Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCCNC(C)c3ccccc3)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1c[nH]cn1,O=C(CCCNC(=O)C(NC(=O)c1ccncn1)C(OC1OCCCC1OC1CCCCO1)c1c[nH]cn1)NCC(=O)NCCc1nc(-c2nc(C(=O)NCCCNCc3ccccc3)cs2)cs1,0,,included_representative,M_36a5ea63b4434e0e,train
1957,TOX28538,CC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21,0.0,valid,CC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21,CC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21,O=S1(=O)c2ccccc2Nc2ccccc21,0,,included_representative,M_9b4dba62176bea50,train
1958,TOX25165,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,0.0,valid,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,c1ccc(C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1,0,,included_representative,M_a58cbddab1eba89d,test
1959,TOX25164,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,0.0,valid,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,O=C1CCCC1Cc1ccccc1,0,,included_representative,M_fff3f614174baea1,train
1960,TOX25167,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,0.0,valid,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,O=C1c2ccccc2NCN1c1ccccc1,0,,included_representative,M_7dbb27c7bd4d70b4,train
1961,TOX25166,CCN(CC)CC(=O)Nc1c(C)cccc1C,0.0,valid,CCN(CC)CC(=O)Nc1c(C)cccc1C,CCN(CC)CC(=O)Nc1c(C)cccc1C,c1ccccc1,0,,included_representative,M_0ce23c92eaec715b,train
1962,TOX25161,c1ccc2c(c1)OCC(C1=NCCN1)O2,1.0,valid,c1ccc2c(c1)OCC(C1=NCCN1)O2,c1ccc2c(c1)OCC(C1=NCCN1)O2,c1ccc2c(c1)OCC(C1=NCCN1)O2,0,,included_representative,M_d77334497c94c3b2,train
1963,TOX25160,O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1,0.0,valid,O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1,O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1,O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1,0,,included_representative,M_40c0011531401dc2,test
1964,TOX25163,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,0.0,valid,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,0,,included_representative,M_7c3d7fb4d8485ec2,test
1965,TOX25162,CCn1ccnc1CC1COc2ccccc2O1,0.0,valid,CCn1ccnc1CC1COc2ccccc2O1,CCn1ccnc1CC1COc2ccccc2O1,c1ccc2c(c1)OCC(Cc1ncc[nH]1)O2,0,,included_representative,M_2bc1237c7e1af8b2,test
1966,TOX25169,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,0.0,valid,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,c1ccccc1,0,,included_representative,M_699efc6f5c590d77,train
1967,TOX25168,Cc1ccccc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.0,valid,Cc1ccccc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Cc1ccccc1CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O,c1ccc(CNc2ncnc3c2ncn3C2CCCO2)cc1,0,,included_representative,M_3e4b0c38c64a169f,train
1968,TOX99,COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)[O-])cc3c(c12)OCO3,1.0,valid,COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,c1ccc2c(c1)ccc1ccc3c(c12)OCO3,0,,included_representative,M_3b701962f33aed07,train
1969,TOX92,COc1ccccc1N,0.0,valid,COc1ccccc1N,COc1ccccc1N,c1ccccc1,0,,included_representative,M_294c481ac180e7a7,train
1970,TOX91,Nc1ccccc1,0.0,valid,Nc1ccccc1,Nc1ccccc1,c1ccccc1,0,,consistent_duplicate_collapsed,M_21e9e6150c40c857,train
1971,TOX97,CC(COc1ccc(C(C)(C)C)cc1)OS(=O)OCCCl,0.0,valid,CC(COc1ccc(C(C)(C)C)cc1)OS(=O)OCCCl,CC(COc1ccc(C(C)(C)C)cc1)OS(=O)OCCCl,c1ccccc1,0,,included_representative,M_a82ffc75e025367b,train
1972,TOX96,O=C([O-])C1O[Sb]2OC(=O)C(O2)C(C(=O)[O-])O[Sb]2OC(=O)C1O2,0.0,unsupported_parent_element,,,,0,,unsupported_parent_element,,
1973,TOX95,O=C1c2ccccc2C(=O)c2ccccc21,1.0,valid,O=C1c2ccccc2C(=O)c2ccccc21,O=C1c2ccccc2C(=O)c2ccccc21,O=C1c2ccccc2C(=O)c2ccccc21,0,,included_representative,M_f0c6b09cfc7aa95a,test
1974,TOX94,Nc1ccccc1C(=O)O,0.0,valid,Nc1ccccc1C(=O)O,Nc1ccccc1C(=O)O,c1ccccc1,0,,included_representative,M_659443d97d7474a1,train
1975,TOX28799,C=CCC1([C@H](C)CCC)C(=O)NC(=O)NC1=O,0.0,valid,C=CCC1([C@H](C)CCC)C(=O)NC(=O)NC1=O,C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O,O=C1CC(=O)NC(=O)N1,0,,included_representative,M_2b7bb0100b5e3864,calibration
1976,TOX28798,CCN[C@H](C)Cc1cccc(C(F)(F)F)c1,0.0,valid,CCN[C@H](C)Cc1cccc(C(F)(F)F)c1,CCNC(C)Cc1cccc(C(F)(F)F)c1,c1ccccc1,0,,included_representative,M_d290530043b6f115,train
1977,TOX28791,CN[C@H](C)Cc1ccccc1,0.0,valid,CN[C@H](C)Cc1ccccc1,CNC(C)Cc1ccccc1,c1ccccc1,0,,included_representative,M_380e74a444818b80,train
1978,TOX28790,CN[C@@H](C)Cc1ccccc1,0.0,valid,CN[C@@H](C)Cc1ccccc1,CNC(C)Cc1ccccc1,c1ccccc1,0,,consistent_duplicate_collapsed,M_380e74a444818b80,train
1979,TOX28793,C[C@@H](N)C(=O)c1ccccc1,0.0,valid,CC(N)C(=O)c1ccccc1,CC(N)C(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_ab247e8accb708af,train
1980,TOX28792,C[C@H](N)C(=O)c1ccccc1,0.0,valid,CC(N)C(=O)c1ccccc1,CC(N)C(=O)c1ccccc1,c1ccccc1,0,,consistent_duplicate_collapsed,M_ab247e8accb708af,train
1981,TOX28795,CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C,0.0,valid,CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C,CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C,O=c1[nH]c(=O)c2c(ncn2CCNCCc2ccccc2)[nH]1,0,,included_representative,M_606c2bcb02f9ae8b,train
1982,TOX28794,CCN[C@@H](C)Cc1ccccc1,0.0,valid,CCN[C@@H](C)Cc1ccccc1,CCNC(C)Cc1ccccc1,c1ccccc1,0,,included_representative,M_696c45379e068e20,train
1983,TOX28797,CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1,0.0,valid,CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1,CCNC(C)Cc1cccc(C(F)(F)F)c1,c1ccccc1,0,,consistent_duplicate_collapsed,M_d290530043b6f115,train
1984,TOX28796,C[C@H]1N=C(N)O[C@H]1c1ccccc1,0.0,valid,C[C@H]1N=C(N)O[C@H]1c1ccccc1,CC1N=C(N)OC1c1ccccc1,C1=NCC(c2ccccc2)O1,0,,included_representative,M_4b742dde25e54b63,calibration
1985,TOX4437,C=CCOC(C)=O,,valid,C=CCOC(C)=O,C=CCOC(C)=O,__ACYCLIC__,0,,missing_label,,
1986,TOX1156,CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,0.0,valid,CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,__ACYCLIC__,0,,included_representative,M_7be9c41dc9dfd520,train
1987,TOX1152,Oc1ccc(-c2ccccc2)cc1,,valid,Oc1ccc(-c2ccccc2)cc1,Oc1ccc(-c2ccccc2)cc1,c1ccc(-c2ccccc2)cc1,0,,missing_label,,
1988,TOX1151,Oc1ccccc1-c1ccccc1,1.0,valid,Oc1ccccc1-c1ccccc1,Oc1ccccc1-c1ccccc1,c1ccc(-c2ccccc2)cc1,0,,included_representative,M_7b37e59d2eb1b43f,train
1989,TOX1150,CC(=O)O[Hg]c1ccccc1,,multiple_carbon_fragments,,,,0,,missing_label,,
1990,TOX1409,O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1,1.0,unsupported_parent_element,,,,1,,unsupported_parent_element,,
1991,TOX24511,CCCOC(=O)CCCCC(=O)OCCC,0.0,valid,CCCOC(=O)CCCCC(=O)OCCC,CCCOC(=O)CCCCC(=O)OCCC,__ACYCLIC__,0,,included_representative,M_1e5a364b6f2b5d01,train
1992,TOX1159,O=C1OC(=O)c2ccccc21,0.0,valid,O=C1OC(=O)c2ccccc21,O=C1OC(=O)c2ccccc21,O=C1OC(=O)c2ccccc21,0,,included_representative,M_e678825414f631a2,calibration
1993,TOX1158,NC(=O)c1ccccc1C(N)=O,,valid,NC(=O)c1ccccc1C(N)=O,NC(=O)c1ccccc1C(N)=O,c1ccccc1,0,,missing_label,,
1994,TOX2174,CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1,,valid,CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1,CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1,S=[PH](Oc1ccccc1)c1ccccc1,0,,missing_label,,
1995,TOX2170,NC(=O)c1c(Cl)cccc1Cl,,valid,NC(=O)c1c(Cl)cccc1Cl,NC(=O)c1c(Cl)cccc1Cl,c1ccccc1,0,,missing_label,,
1996,TOX2171,CCCCCCCCCCN,0.0,valid,CCCCCCCCCCN,CCCCCCCCCCN,__ACYCLIC__,0,,included_representative,M_51a4f137b72f7728,train
1997,TOX2172,CNC(=O)Oc1ccc(N(C)C)c(C)c1,0.0,valid,CNC(=O)Oc1ccc(N(C)C)c(C)c1,CNC(=O)Oc1ccc(N(C)C)c(C)c1,c1ccccc1,0,,included_representative,M_5c275659c22f20c0,train
1998,TOX2179,Clc1nc(Cl)c(Cl)c(Cl)c1Cl,0.0,valid,Clc1nc(Cl)c(Cl)c(Cl)c1Cl,Clc1nc(Cl)c(Cl)c(Cl)c1Cl,c1ccncc1,0,,included_representative,M_777ebdbf4c2477b0,train
1999,TOX24514,CCCCCCOC(=O)c1ccc(O)cc1,1.0,valid,CCCCCCOC(=O)c1ccc(O)cc1,CCCCCCOC(=O)c1ccc(O)cc1,c1ccccc1,0,,included_representative,M_d9816eeec9695d9f,train
2000,TOX3378,NC[C@H](O)c1ccc(O)c(O)c1,0.0,valid,NC[C@H](O)c1ccc(O)c(O)c1,NCC(O)c1ccc(O)c(O)c1,c1ccccc1,0,,included_representative,M_7f5d32a02de5511e,train
2001,TOX24748,O=C(c1ccccc1)C1(O)CCCCC1,0.0,valid,O=C(c1ccccc1)C1(O)CCCCC1,O=C(c1ccccc1)C1(O)CCCCC1,O=C(c1ccccc1)C1CCCCC1,0,,included_representative,M_64a7e62844842322,test
2002,TOX24746,CC(C)OC(=O)c1ccccc1,0.0,valid,CC(C)OC(=O)c1ccccc1,CC(C)OC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_a2cf247e5befc591,train
2003,TOX24747,CCCCNP(N)(N)=S,0.0,valid,CCCCNP(N)(N)=S,CCCCNP(N)(N)=S,__ACYCLIC__,0,,included_representative,M_2c566d2ca3e98c6b,train
2004,TOX25790,CN1Cc2c(N)cccc2C(c2ccccc2)C1,0.0,valid,CN1Cc2c(N)cccc2C(c2ccccc2)C1,CN1Cc2c(N)cccc2C(c2ccccc2)C1,c1ccc(C2CNCc3ccccc32)cc1,0,,included_representative,M_124d1e0bea5f4043,test
2005,TOX3376,CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,0.0,valid,CN=C(C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,CN=C(C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,c1cscn1,0,,included_representative,M_5de504aeb753baee,train
2006,TOX17696,CN/C=N/c1ccc(C)cc1C,0.0,valid,CN=CNc1ccc(C)cc1C,CN=CNc1ccc(C)cc1C,c1ccccc1,0,,included_representative,M_aebe9e87c871fc7e,train
2007,TOX3370,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,,valid,COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,C1=CC(c2ccccc2)CC=N1,0,,missing_label,,
2008,TOX24740,CC(C)OC(=O)CCC(=O)OC(C)C,0.0,valid,CC(C)OC(=O)CCC(=O)OC(C)C,CC(C)OC(=O)CCC(=O)OC(C)C,__ACYCLIC__,0,,included_representative,M_51fee10e4908647f,train
2009,TOX3372,O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1,0.0,valid,O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1,O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1,O=C1CN=C(c2ccccc2)c2ccccc2N1,0,,included_representative,M_08f0245bc571a35f,train
2010,TOX23915,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,1.0,valid,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,CCCCCC(=O)OC1(C(C)=O)CCC2C3CC=C4CC(=O)CCC4(C)C3CCC21C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_475e3903a2751279,train
2011,TOX18855,Fc1cccc(Cl)c1CCl,,valid,Fc1cccc(Cl)c1CCl,Fc1cccc(Cl)c1CCl,c1ccccc1,0,,missing_label,,
2012,TOX23913,COC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-],,valid,COC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-],COC(=O)NN=Cc1c[n+]([O-])c2ccccc2[n+]1[O-],c1ccc2[nH+]cc[nH+]c2c1,0,,missing_label,,
2013,TOX18857,CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1,0.0,valid,CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1,CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1,O=C(CN1CCOCC1)c1ccccc1,0,,included_representative,M_132cda677c8e060c,test
2014,TOX23919,OC[C@H](O)[C@H](O)CO,0.0,valid,OC[C@@H](O)[C@@H](O)CO,OCC(O)C(O)CO,__ACYCLIC__,0,,included_representative,M_cee6f3875c6faf24,train
2015,TOX12180,Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl,,valid,Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl,Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl,c1ccc(-c2ccccc2)cc1,0,,missing_label,,
2016,TOX365,C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,,valid,C/C=C/C[C@@H](C)[C@@H](O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,O=C1CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN1,0,,missing_label,,
2017,TOX366,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C,,valid,CC(=O)O[C@]1(C(C)=O)CC[C@H]2C3=CC(Cl)=C4CC(=O)C5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C,CC(=O)OC1(C(C)=O)CCC2C3=CC(Cl)=C4CC(=O)C5CC5C4(C)C3CCC21C,O=C1CC2=CC=C3C4CCCC4CCC3C2C2CC12,0,,missing_label,,
2018,TOX367,N[C@@H](CS)C(=O)O,,valid,NC(CS)C(=O)O,NC(CS)C(=O)O,__ACYCLIC__,0,,missing_label,,
2019,TOX360,c1ccc2sc(SNC3CCCCC3)nc2c1,1.0,valid,c1ccc2sc(SNC3CCCCC3)nc2c1,c1ccc2sc(SNC3CCCCC3)nc2c1,c1ccc2sc(SNC3CCCCC3)nc2c1,0,,included_representative,M_c5b7b4484930ebcc,calibration
2020,TOX3996,NC1CCCCC1,0.0,valid,NC1CCCCC1,NC1CCCCC1,C1CCCCC1,0,,included_representative,M_1ab5212917da36f9,calibration
2021,TOX363,ON=C1CCCC1,0.0,valid,ON=C1CCCC1,ON=C1CCCC1,N=C1CCCC1,0,,included_representative,M_2443d4c47500099f,test
2022,TOX368,COc1ccc(C(=O)/C(Br)=C\C(=O)[O-])cc1,0.0,valid,COc1ccc(C(=O)/C(Br)=C\C(=O)O)cc1,COc1ccc(C(=O)C(Br)=CC(=O)O)cc1,c1ccccc1,0,,included_representative,M_6f3f7017c7a1991b,train
2023,TOX369,CN(C)N=Nc1nc[nH]c1C(N)=O,0.0,valid,CN(C)N=Nc1[nH]cnc1C(N)=O,CN(C)N=Nc1[nH]cnc1C(N)=O,c1c[nH]cn1,0,,included_representative,M_7e776aba88f9feac,test
2024,TOX21217,CC(C)(O)C(Cl)(Cl)Cl,,valid,CC(C)(O)C(Cl)(Cl)Cl,CC(C)(O)C(Cl)(Cl)Cl,__ACYCLIC__,0,,missing_label,,
2025,TOX31546,O=c1[nH]c2ccccc2c(=O)n1CCCl,,valid,O=c1[nH]c2ccccc2c(=O)n1CCCl,O=c1[nH]c2ccccc2c(=O)n1CCCl,O=c1[nH]c(=O)c2ccccc2[nH]1,0,,missing_label,,
2026,TOX21210,CC1=CCC(C(C)C)=CC1,0.0,valid,CC1=CCC(C(C)C)=CC1,CC1=CCC(C(C)C)=CC1,C1=CCC=CC1,0,,included_representative,M_43a172eb86e1bedd,test
2027,TOX24810,CCC(C)CCCC(C)(C)O,,valid,CCC(C)CCCC(C)(C)O,CCC(C)CCCC(C)(C)O,__ACYCLIC__,0,,missing_label,,
2028,TOX24811,Cc1cc(Cl)ccc1/N=C/N(C)C,0.0,valid,Cc1cc(Cl)ccc1/N=C/N(C)C,Cc1cc(Cl)ccc1N=CN(C)C,c1ccccc1,0,,included_representative,M_51f6249f44c20ae8,train
2029,TOX24758,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21,1.0,valid,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,c1ccc(-c2c[nH]c3ccccc23)cc1,0,,conflicting_identity_labels,,
2030,TOX24817,CC1C2CC(CC2C2CCCC(O)C2)C1(C)C,1.0,valid,CC1C2CC(CC2C2CCCC(O)C2)C1(C)C,CC1C2CC(CC2C2CCCC(O)C2)C1(C)C,C1CCC(C2CC3CCC2C3)CC1,0,,included_representative,M_622b510664ec34a5,train
2031,TOX26630,Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1,0.0,valid,Cc1cc(=O)c(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)c[nH]1,Cc1cc(=O)c(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)c[nH]1,O=C(NC(C(=O)NC1C(=O)N2C=C(CSc3nnn[nH]3)CSC12)c1ccccc1)c1c[nH]ccc1=O,0,,included_representative,M_3647670acb2f50a6,calibration
2032,TOX26631,CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1,0.0,valid,CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1,CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1,O=C(CCN1CCN(CCc2ccccc2)CC1)c1ccccc1,0,,included_representative,M_39da06a448962f28,test
2033,TOX24226,Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1,,valid,Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1,Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1,c1ccc(-c2conc2-c2ccccc2)cc1,0,,missing_label,,
2034,TOX26633,CCCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N,0.0,valid,CCCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N,CCCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N,c1cncnc1,0,,included_representative,M_65caba6f47523de4,test
2035,TOX26634,CCOc1cc(OCC)c(C(=O)CCC(=O)O)cc1OCC,,valid,CCOc1cc(OCC)c(C(=O)CCC(=O)O)cc1OCC,CCOc1cc(OCC)c(C(=O)CCC(=O)O)cc1OCC,c1ccccc1,0,,missing_label,,
2036,TOX26188,NNC(=O)CP(=O)(c1ccccc1)c1ccccc1,,valid,NNC(=O)CP(=O)(c1ccccc1)c1ccccc1,NNC(=O)CP(=O)(c1ccccc1)c1ccccc1,O=[PH](c1ccccc1)c1ccccc1,0,,missing_label,,
2037,TOX26189,CC(CNC(=O)c1cccnc1)NC(=O)c1cccnc1,0.0,valid,CC(CNC(=O)c1cccnc1)NC(=O)c1cccnc1,CC(CNC(=O)c1cccnc1)NC(=O)c1cccnc1,O=C(NCCNC(=O)c1cccnc1)c1cccnc1,0,,included_representative,M_ce0df2733d537c64,calibration
2038,TOX26186,O=C(CCCN1CCN2CCCC2C1)c1ccc(F)cc1,0.0,valid,O=C(CCCN1CCN2CCCC2C1)c1ccc(F)cc1,O=C(CCCN1CCN2CCCC2C1)c1ccc(F)cc1,O=C(CCCN1CCN2CCCC2C1)c1ccccc1,0,,included_representative,M_5573ab9c5b3ad18a,calibration
2039,TOX26187,OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2,0.0,valid,OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2,OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2,c1ccc(C(c2ccccc2)C2CN3CCC2CC3)cc1,0,,included_representative,M_212639f0a410ca15,train
2040,TOX26185,COc1ccc(/C=N\NC(=O)c2ccncc2)c(C(=O)O)c1OC,0.0,valid,COc1ccc(C=NNC(=O)c2ccncc2)c(C(=O)O)c1OC,COc1ccc(C=NNC(=O)c2ccncc2)c(C(=O)O)c1OC,O=C(NN=Cc1ccccc1)c1ccncc1,0,,included_representative,M_8ebef310bbe3badb,calibration
2041,TOX26182,CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1,0.0,valid,CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1,CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1,c1ccc2scnc2c1,0,,included_representative,M_10bc300ad8b717c6,test
2042,TOX26183,CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21,,valid,CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21,CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21,c1ccc2c(c1)Nc1ccccc1S2,0,,missing_label,,
2043,TOX26180,CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,,valid,CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,O=C(CCN1CCNCC1)N1c2ccccc2Sc2ccccc21,0,,missing_label,,
2044,TOX26181,CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1,,valid,CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1,CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1,O=C(CCc1ccccc1)c1ccccc1,0,,missing_label,,
2045,TOX27325,Cc1nc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)/C=C/c4ccc(F)cc4)CC2)CC3)no1,0.0,valid,Cc1nc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)/C=C/c4ccc(F)cc4)CC2)CC3)no1,Cc1nc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)C=Cc4ccc(F)cc4)CC2)CC3)no1,O=C(C=Cc1ccccc1)NC1CCC(CCN2CCc3ccc(-c4ncon4)cc3CC2)CC1,0,,included_representative,M_91a5e526b76711fb,calibration
2046,TOX27324,OCC(CO)n1cnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2)n1,,valid,OCC(CO)n1cnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2)n1,OCC(CO)n1cnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2)n1,c1ccc(Oc2nccc(-c3[nH]cnc3-c3ccccc3)n2)cc1,0,,missing_label,,
2047,TOX27327,CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1,,valid,CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C[C@H](N(C)C(C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1,CCn1nc(Cc2ccccc2)cc1C1CCN(CC2CC(N(C)C(C(=O)O)C(C)C)CC2c2cccc(F)c2)CC1,c1ccc(Cc2cc(C3CCN(CC4CCCC4c4ccccc4)CC3)[nH]n2)cc1,0,,missing_label,,
2048,TOX27320,CCN1CCC2(CC1)COc1cc3c(cc12)N(C(=O)c1ccc(-c2ccc(-c4nnc(C)o4)cc2C)cc1)CC3,1.0,valid,CCN1CCC2(CC1)COc1cc3c(cc12)N(C(=O)c1ccc(-c2ccc(-c4nnc(C)o4)cc2C)cc1)CC3,CCN1CCC2(CC1)COc1cc3c(cc12)N(C(=O)c1ccc(-c2ccc(-c4nnc(C)o4)cc2C)cc1)CC3,O=C(c1ccc(-c2ccc(-c3nnco3)cc2)cc1)N1CCc2cc3c(cc21)C1(CCNCC1)CO3,0,,included_representative,M_80c70e919584ee44,train
2049,TOX27322,Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2,1.0,valid,Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2,Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2,O=C(Nc1ccc(Oc2cccnc2)nc1)N1CCc2ccccc21,0,,included_representative,M_b2269c817c9d666f,train
2050,TOX27328,NC(=O)c1nc(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)n[n-]1,,valid,NC(=O)c1n[nH]c(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)n1,NC(=O)c1n[nH]c(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)n1,c1ccc(-c2cccc(-c3ncn[nH]3)c2)cc1,0,,missing_label,,
2051,TOX20676,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,0.0,valid,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCNC(=O)c2cnccn2)cc1,0,,included_representative,M_d5891aae6b75c9e0,calibration
2052,TOX20674,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0.0,valid,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,O=C1C=CC2C(=C1)CCC1C2CCC2C1CC1OCOC12,0,,included_representative,M_a0e43f12e502bece,calibration
2053,TOX20675,CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O,,valid,CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O,CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O,O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCNC(=O)N2CC=CC2=O)cc1,0,,missing_label,,
2054,TOX20672,COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1,1.0,valid,COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1,COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1,c1ccc(Sc2ccc3[nH]cnc3c2)cc1,0,,included_representative,M_dfa122ea253d3e10,calibration
2055,TOX20678,COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O,,valid,COc1c(O)c(C)c(C=CCCCCCCCCO)c(O)c1OC,COc1c(O)c(C)c(C=CCCCCCCCCO)c(O)c1OC,c1ccccc1,0,,missing_label,,
2056,TOX20679,CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1,,valid,CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1,CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1,O=c1c(-c2ccccc2)coc2ccccc12,0,,missing_label,,
2057,TOX26454,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,,valid,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,c1ccc(Nc2ncnc3ccccc23)cc1,0,,missing_label,,
2058,TOX26455,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C,0.0,valid,CC[C@H]1OC(=O)C(C)C(=O)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)CC(C)C(=O)C(C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C,CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)OC12C,O=C1CC(=O)OCC2OC(=O)N(CCCCn3cnc(-c4cccnc4)c3)C2CC(=O)CCCC(OC2CCCCO2)C1,0,,included_representative,M_50e87874e2e5f167,calibration
2059,TOX26456,Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O,1.0,valid,Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O,Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O,O=C(COc1ccccc1)NC(CCC(Cc1ccccc1)NC(=O)CN1CCCNC1=O)Cc1ccccc1,0,,included_representative,M_728d17dbad40883b,train
2060,TOX26457,Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,0.0,valid,Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,c1ccc(-c2cccnc2-c2cccnc2)cc1,0,,included_representative,M_3c041adf9385c93d,train
2061,TOX26450,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,1.0,valid,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1,C(=Cc1ccc2ccccc2n1)c1cccc(C(CCc2ccccc2)SCC2CC2)c1,0,,included_representative,M_53605c70e122489b,train
2062,TOX26451,CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,0.0,valid,CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,CCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F,O=c1ncccn1C1CCCO1,0,,included_representative,M_21cf8f6e97233230,test
2063,TOX26452,C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F,,valid,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12,CC12C=CC(=O)NC1CCC1C2CCC2(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CCC12,O=C1C=CC2C(CCC3C2CCC2C(C(=O)Nc4ccccc4)CCC23)N1,0,,missing_label,,
2064,TOX26453,Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,1.0,valid,Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,O=C(NN1CCCCC1)c1cc(-c2ccccc2)n(-c2ccccc2)n1,0,,included_representative,M_4e5edd80786e9fe6,calibration
2065,TOX26458,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,,valid,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,CC12CCC3c4ccc(OC(=O)N(CCCl)CCCl)cc4CCC3C1CCC2O,c1ccc2c(c1)CCC1C2CCC2CCCC21,0,,missing_label,,
2066,TOX26459,NC[C@H]1CC[C@H](C(=O)Oc2ccc(CCC(=O)O)cc2)CC1,0.0,valid,NCC1CCC(C(=O)Oc2ccc(CCC(=O)O)cc2)CC1,NCC1CCC(C(=O)Oc2ccc(CCC(=O)O)cc2)CC1,O=C(Oc1ccccc1)C1CCCCC1,0,,included_representative,M_b3f63d8b184efaa7,calibration
2067,TOX26988,NC(CS)C(=O)O,,valid,NC(CS)C(=O)O,NC(CS)C(=O)O,__ACYCLIC__,0,,missing_label,,
2068,TOX26989,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,0.0,valid,NC(Cc1c[nH]c2ccccc12)C(=O)O,NC(Cc1c[nH]c2ccccc12)C(=O)O,c1ccc2[nH]ccc2c1,0,,included_representative,M_640e1867764f94ca,train
2069,TOX22297,CCOP(=S)(OCC)Oc1cc(C)nc(N(CC)CC)n1,,valid,CCOP(=S)(OCC)Oc1cc(C)nc(N(CC)CC)n1,CCOP(=S)(OCC)Oc1cc(C)nc(N(CC)CC)n1,c1cncnc1,0,,missing_label,,
2070,TOX24365,CC(C)(C)NC(N)=O,0.0,valid,CC(C)(C)NC(N)=O,CC(C)(C)NC(N)=O,__ACYCLIC__,0,,included_representative,M_b3ac181a2b45ca92,train
2071,TOX6900,CCCCCCCCCCCC[N+](C)(C)C,0.0,valid,CCCCCCCCCCCC[N+](C)(C)C,CCCCCCCCCCCC[N+](C)(C)C,__ACYCLIC__,0,,included_representative,M_5b0977b19baebd96,train
2072,TOX22299,CC(C)c1ccc(O)cc1,,valid,CC(C)c1ccc(O)cc1,CC(C)c1ccc(O)cc1,c1ccccc1,0,,missing_label,,
2073,TOX7494,Cc1cccc(N)c1N,1.0,valid,Cc1cccc(N)c1N,Cc1cccc(N)c1N,c1ccccc1,0,,included_representative,M_674093f67164b568,train
2074,TOX7496,O=C([O-])COc1ccc(Cl)cc1Cl,0.0,valid,O=C(O)COc1ccc(Cl)cc1Cl,O=C(O)COc1ccc(Cl)cc1Cl,c1ccccc1,0,,consistent_duplicate_collapsed,M_d49a1a035d4ba740,train
2075,TOX21289,CCCCCCCCCCCCCC[N+](C)(C)C,1.0,valid,CCCCCCCCCCCCCC[N+](C)(C)C,CCCCCCCCCCCCCC[N+](C)(C)C,__ACYCLIC__,0,,included_representative,M_04a3a4caaccb8d22,train
2076,TOX7498,CC(C)(N=C=O)c1cccc(C(C)(C)N=C=O)c1,0.0,valid,CC(C)(N=C=O)c1cccc(C(C)(C)N=C=O)c1,CC(C)(N=C=O)c1cccc(C(C)(C)N=C=O)c1,c1ccccc1,0,,included_representative,M_9a84393f9c3c418d,train
2077,TOX24493,CCO[Si](CCCNC(N)=O)(OCC)OCC,0.0,valid,CCO[Si](CCCNC(N)=O)(OCC)OCC,CCO[Si](CCCNC(N)=O)(OCC)OCC,__ACYCLIC__,0,,included_representative,M_2987a52aa268457e,train
2078,TOX24490,COC(=O)c1sccc1S(N)(=O)=O,0.0,valid,COC(=O)c1sccc1S(N)(=O)=O,COC(=O)c1sccc1S(N)(=O)=O,c1ccsc1,0,,included_representative,M_df7f1a1dc13f4a88,test
2079,TOX24491,NC(=O)CN1CCCC1=O,0.0,valid,NC(=O)CN1CCCC1=O,NC(=O)CN1CCCC1=O,O=C1CCCN1,0,,included_representative,M_8ecfe81bb3289514,test
2080,TOX17728,O=C(c1ccccc1)c1ccc(O)c(O)c1O,1.0,valid,O=C(c1ccccc1)c1ccc(O)c(O)c1O,O=C(c1ccccc1)c1ccc(O)c(O)c1O,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_f53363eb80370429,test
2081,TOX27581,CCCCCOC(=O)CCCCC,0.0,valid,CCCCCOC(=O)CCCCC,CCCCCOC(=O)CCCCC,__ACYCLIC__,0,,included_representative,M_09463b00c9ab6605,train
2082,TOX1238,Oc1cccc(O)c1,0.0,valid,Oc1cccc(O)c1,Oc1cccc(O)c1,c1ccccc1,0,,included_representative,M_39f5a9f6d46165b8,train
2083,TOX27582,CCCCCCOC(=O)CC,0.0,valid,CCCCCCOC(=O)CC,CCCCCCOC(=O)CC,__ACYCLIC__,0,,included_representative,M_d8aa7f6e13ff0567,train
2084,TOX27585,CC/C=C\CCOC(=O)C(C)C,0.0,valid,CC/C=C\CCOC(=O)C(C)C,CCC=CCCOC(=O)C(C)C,__ACYCLIC__,0,,included_representative,M_d88befc026a97a25,train
2085,TOX27584,CCCCCC(=O)OCCc1ccccc1,0.0,valid,CCCCCC(=O)OCCc1ccccc1,CCCCCC(=O)OCCc1ccccc1,c1ccccc1,0,,included_representative,M_90e49ff3fece819f,train
2086,TOX27587,CC/C=C\CCCCCO,0.0,valid,CC/C=C\CCCCCO,CCC=CCCCCCO,__ACYCLIC__,0,,included_representative,M_c9250bbf658a8b19,train
2087,TOX27589,CCCCCc1cccc(=O)o1,0.0,valid,CCCCCc1cccc(=O)o1,CCCCCc1cccc(=O)o1,O=c1cccco1,0,,included_representative,M_55206e7af6fba9d3,test
2088,TOX1233,O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12,,valid,O=C(O)c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12,O=C(O)c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12,O=c1ccc2c(-c3ccccc3)c3ccccc3oc-2c1,0,,missing_label,,
2089,TOX1231,Cc1cc(C)c(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1C,0.0,valid,Cc1cc(C)c(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1C,Cc1cc(C)c(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1C,c1ccc(N=Nc2cccc3ccccc23)cc1,0,,included_representative,M_a6e9a9cefd355803,calibration
2090,TOX1237,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,1.0,valid,COC(=O)C1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC,O=C(OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1)c1ccccc1,0,,included_representative,M_097bbc7967b3e9f8,train
2091,TOX4602,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,1.0,valid,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,c1ccc2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2,0,,included_representative,M_e8216e9af4fcda58,train
2092,TOX1235,CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c2cc1C,,valid,CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)[O-])c2cc1C,CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)[O-])c2cc1C,c1ccc(-c2c3ccccc3[o+]c3ccccc23)cc1,0,,missing_label,,
2093,TOX24498,CC[N+](C)(CC)CC,,valid,CC[N+](C)(CC)CC,CC[N+](C)(CC)CC,__ACYCLIC__,0,,missing_label,,
2094,TOX28492,O=C(NS(=O)(=O)/C=C/c1cccs1)c1ccc(F)cc1Br,,valid,O=C(NS(=O)(=O)/C=C/c1cccs1)c1ccc(F)cc1Br,O=C(NS(=O)(=O)C=Cc1cccs1)c1ccc(F)cc1Br,O=C(NS(=O)(=O)C=Cc1cccs1)c1ccccc1,0,,missing_label,,
2095,TOX28493,CN1C(=O)N(c2ccccc2Br)Cc2cnc(Nc3ccc4c(c3)OCC(CO)O4)nc21,,valid,CN1C(=O)N(c2ccccc2Br)Cc2cnc(Nc3ccc4c(c3)OCC(CO)O4)nc21,CN1C(=O)N(c2ccccc2Br)Cc2cnc(Nc3ccc4c(c3)OCC(CO)O4)nc21,O=C1Nc2nc(Nc3ccc4c(c3)OCCO4)ncc2CN1c1ccccc1,0,,missing_label,,
2096,TOX28490,O=C([N-]S(=O)(=O)/C=C/c1ccccc1)c1ccc(F)cc1Cl,,valid,O=C(NS(=O)(=O)/C=C/c1ccccc1)c1ccc(F)cc1Cl,O=C(NS(=O)(=O)C=Cc1ccccc1)c1ccc(F)cc1Cl,O=C(NS(=O)(=O)C=Cc1ccccc1)c1ccccc1,0,,missing_label,,
2097,TOX28496,CCN(CC)C(=O)c1cc(S(=O)(=O)Cc2ccccc2)c(N2CCC(c3ccccc3)CC2)cc1N(CC)CCN(C)C,,valid,CCN(CC)C(=O)c1cc(S(=O)(=O)Cc2ccccc2)c(N2CCC(c3ccccc3)CC2)cc1N(CC)CCN(C)C,CCN(CC)C(=O)c1cc(S(=O)(=O)Cc2ccccc2)c(N2CCC(c3ccccc3)CC2)cc1N(CC)CCN(C)C,O=S(=O)(Cc1ccccc1)c1ccccc1N1CCC(c2ccccc2)CC1,0,,missing_label,,
2098,TOX28494,CS(=O)(=O)c1ccc([C@@H](C[C@H]2CCC(=O)C2)C(=O)Nc2cnccn2)cc1Cl,0.0,valid,CS(=O)(=O)c1ccc(C(C[C@H]2CCC(=O)C2)C(=O)Nc2cnccn2)cc1Cl,CS(=O)(=O)c1ccc(C(CC2CCC(=O)C2)C(=O)Nc2cnccn2)cc1Cl,O=C1CCC(CC(C(=O)Nc2cnccn2)c2ccccc2)C1,0,,included_representative,M_ae033450cff0c7b0,train
2099,TOX28495,CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2,0.0,valid,CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2,CCCCC1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2,O=C1OC2(CCN1CC1CCOCC1)CCN(C1CCN(C(=O)c3cncnc3)CC1)CC2,0,,included_representative,M_5aab6d83061484ed,train
2100,TOX21987,O=C1C(Cl)C(CCl)CN1c1cccc(C(F)(F)F)c1,0.0,valid,O=C1C(Cl)C(CCl)CN1c1cccc(C(F)(F)F)c1,O=C1C(Cl)C(CCl)CN1c1cccc(C(F)(F)F)c1,O=C1CCCN1c1ccccc1,0,,included_representative,M_442d38d3a80ecd61,test
2101,TOX1097,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,0.0,valid,CN(C)C1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12,O=C1CC(=O)C2C(=O)C3C(=O)c4ccccc4CC3CC2C1,0,,included_representative,M_4444331a0e86fc87,train
2102,TOX1094,Nc1ccc(Oc2ccc(N)cc2)cc1,0.0,valid,Nc1ccc(Oc2ccc(N)cc2)cc1,Nc1ccc(Oc2ccc(N)cc2)cc1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_9777cc86ffbb1e39,train
2103,TOX21983,CCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],,valid,CCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],CCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],c1ccc(Oc2ccccc2)cc1,0,,missing_label,,
2104,TOX1093,C=CCOc1ccccc1OCC(O)CNC(C)C,,valid,C=CCOc1ccccc1OCC(O)CNC(C)C,C=CCOc1ccccc1OCC(O)CNC(C)C,c1ccccc1,0,,missing_label,,
2105,TOX21981,O=C(O)CF,0.0,valid,O=C(O)CF,O=C(O)CF,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_371ad6532024cd0d,train
2106,TOX20583,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,0.0,valid,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,CCCN1CC(CSC)CC2c3cccc4[nH]cc(c34)CC21,c1cc2c3c(c[nH]c3c1)CC1NCCCC21,0,,included_representative,M_4a8511150dc9d661,train
2107,TOX26133,CN1C(C(=O)Nc2ccccn2)C(=O)c2sc(Cl)cc2S1(=O)=O,1.0,valid,CN1C(C(=O)Nc2ccccn2)C(=O)c2sc(Cl)cc2S1(=O)=O,CN1C(C(=O)Nc2ccccn2)C(=O)c2sc(Cl)cc2S1(=O)=O,O=C(Nc1ccccn1)C1NS(=O)(=O)c2ccsc2C1=O,0,,included_representative,M_a17b81ede93baf98,calibration
2108,TOX24359,O=C1CCCCCCCCCCCCCCO1,0.0,valid,O=C1CCCCCCCCCCCCCCO1,O=C1CCCCCCCCCCCCCCO1,O=C1CCCCCCCCCCCCCCO1,0,,included_representative,M_82f254225ba4a615,train
2109,TOX28678,COc1ccc(C2NC(=S)N3C(c4ccc(OC)c(OC)c4)NC(=S)N23)cc1OC,0.0,valid,COc1ccc(C2NC(=S)N3C(c4ccc(OC)c(OC)c4)NC(=S)N23)cc1OC,COc1ccc(C2NC(=S)N3C(c4ccc(OC)c(OC)c4)NC(=S)N23)cc1OC,S=C1NC(c2ccccc2)N2C(=S)NC(c3ccccc3)N12,0,,included_representative,M_d323e3200180eb7a,calibration
2110,TOX28679,C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21,0.0,valid,C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21,C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21,c1ccc2c(c1)-c1ccccc1C2[NH2+]CCCCCC[NH2+]C1c2ccccc2-c2ccccc21,0,,included_representative,M_2dc7d223f33107b3,test
2111,TOX24355,c1ccc(CNCc2ccccc2)cc1,,valid,c1ccc(CNCc2ccccc2)cc1,c1ccc(CNCc2ccccc2)cc1,c1ccc(CNCc2ccccc2)cc1,0,,missing_label,,
2112,TOX28677,COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC,0.0,valid,COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC,COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC,c1ccc(N2CCN(CCc3c[nH]c4ccccc34)CC2)cc1,0,,included_representative,M_3ab16016eeaee446,train
2113,TOX28674,C/N=C(\NC)NCc1ccccc1.C/N=C(\NC)NCc1ccccc1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
2114,TOX24356,OCCNCc1ccccc1,0.0,valid,OCCNCc1ccccc1,OCCNCc1ccccc1,c1ccccc1,0,,included_representative,M_d1c96b6b2cf21ed2,train
2115,TOX28672,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)s1,,valid,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)s1,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)s1,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1NS(=O)(=O)c1cccs1,0,,missing_label,,
2116,TOX28673,CN[C@@]1(c2ccccc2Cl)CCCCC1=O,0.0,valid,CN[C@@]1(c2ccccc2Cl)CCCCC1=O,CNC1(c2ccccc2Cl)CCCCC1=O,O=C1CCCCC1c1ccccc1,0,,consistent_duplicate_collapsed,M_e00d9f33df0e463e,train
2117,TOX28670,ClCCN(CCCl)CCCl,0.0,valid,ClCCN(CCCl)CCCl,ClCCN(CCCl)CCCl,__ACYCLIC__,0,,included_representative,M_59e8afda7bfa5d9b,train
2118,TOX24352,COC(=O)Cc1ccccc1,0.0,valid,COC(=O)Cc1ccccc1,COC(=O)Cc1ccccc1,c1ccccc1,0,,included_representative,M_d5faafe22a9b19ee,train
2119,TOX27910,CCCCCC[n+]1ccccc1,,valid,CCCCCC[n+]1ccccc1,CCCCCC[n+]1ccccc1,c1cc[nH+]cc1,0,,missing_label,M_f475c21ac1035c46,train
2120,TOX26646,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,,multiple_carbon_fragments,,,,0,,missing_label,,
2121,TOX27916,CC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,,multiple_carbon_fragments,,,,0,,missing_label,,
2122,TOX29306,CC[N+]1(C)CCCC1,0.0,valid,CC[N+]1(C)CCCC1,CC[N+]1(C)CCCC1,C1CC[NH2+]C1,0,,included_representative,M_32ba3bd7835496b0,test
2123,TOX11460,CCCC[N+]1(C)CCCC1,0.0,valid,CCCC[N+]1(C)CCCC1,CCCC[N+]1(C)CCCC1,C1CC[NH2+]C1,0,,included_representative,M_b7b148aa39612639,test
2124,TOX27915,CCCC[N+]1(C)CCCC1.N#CN=C=[N-],0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
2125,TOX26641,C/C(=C(\CCOC(=O)C(C)C)SS/C(CCOC(=O)C(C)C)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,,valid,C/C(=C(\CCOC(=O)C(C)C)SS/C(CCOC(=O)C(C)C)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,CC(=C(CCOC(=O)C(C)C)SSC(CCOC(=O)C(C)C)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,C(=CSSC=CNCc1cncnc1)NCc1cncnc1,0,,missing_label,,
2126,TOX27918,CCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,,multiple_carbon_fragments,,,,0,,missing_label,,
2127,TOX27919,CCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F,1.0,valid,CCCCCCCCn1cc[n+](C)c1,CCCCCCCCn1cc[n+](C)c1,c1c[nH+]c[nH]1,1,,included_representative,M_ce1125d3f245f791,test
2128,TOX26136,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,0.0,valid,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,c1ccc2ncccc2c1,0,,included_representative,M_a4d1e2daf1abee81,train
2129,TOX29346,CCCCCCCCCCCCCC/C(O)=N\C(CO)CCCCCCCCCCCCCC,0.0,valid,CCCCCCCCCCCCCCC(=O)NC(CO)CCCCCCCCCCCCCC,CCCCCCCCCCCCCCC(=O)NC(CO)CCCCCCCCCCCCCC,__ACYCLIC__,0,,included_representative,M_0a87ed0f45d376ef,train
2130,TOX2762,CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,0.0,valid,CO[C@@]1(NC(O)=c2sc(=C(C(N)=O)C(=O)O)s2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,COC1(NC(O)=c2sc(=C(C(N)=O)C(=O)O)s2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,C=c1sc(=CNC2C(=O)N3C=C(CSc4nnn[nH]4)CSC23)s1,0,,included_representative,M_f72d6d635f46888a,train
2131,TOX2764,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21,0.0,valid,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21,COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC21,O=C(Cc1cccs1)NC1C(=O)N2C=CCSC12,0,,consistent_duplicate_collapsed,M_483919ccfc225a7d,test
2132,TOX3490,CN1CCC(=C2c3ccccc3CCc3sccc32)CC1,,valid,CN1CCC(=C2c3ccccc3CCc3sccc32)CC1,CN1CCC(=C2c3ccccc3CCc3sccc32)CC1,c1ccc2c(c1)CCc1sccc1C2=C1CCNCC1,0,,missing_label,,
2133,TOX3492,CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)C1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1,1.0,valid,COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)C1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1,COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1,O=C1c2cc3ccc(OC4CC(OC5CCCCO5)CCO4)cc3cc2CCC1OC1CC(OC2CC(OC3CCCCO3)CCO2)CCO1,0,,included_representative,M_d709b6155b808e6a,test
2134,TOX3495,C[n+]1ccccc1/C=N/O,0.0,valid,C[n+]1ccccc1C=NO,C[n+]1ccccc1C=NO,c1cc[nH+]cc1,0,,included_representative,M_4af48cc4a79d6744,train
2135,TOX24227,CCCN[C@H]1CCc2nc(N)sc2C1,0.0,valid,CCCN[C@H]1CCc2nc(N)sc2C1,CCCNC1CCc2nc(N)sc2C1,c1nc2c(s1)CCCC2,0,,included_representative,M_2a93de48199e074f,test
2136,TOX3497,CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2,0.0,valid,CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2,CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2,c1ccc2c(c1)Cc1cccnc1O2,0,,included_representative,M_21e2c1f7adecc533,test
2137,TOX6472,O=C(Cl)CCl,0.0,valid,O=C(Cl)CCl,O=C(Cl)CCl,__ACYCLIC__,0,,included_representative,M_876f4239f3346332,train
2138,TOX2544,CC(=O)Nc1nnc(S(N)(=O)=O)s1,0.0,valid,CC(=O)Nc1nnc(S(N)(=O)=O)s1,CC(=O)Nc1nnc(S(N)(=O)=O)s1,c1nncs1,0,,included_representative,M_9b5e6b3ae5dd9433,test
2139,TOX2546,CC(=O)NO,,valid,CC(O)=NO,CC(O)=NO,__ACYCLIC__,0,,missing_label,,
2140,TOX2541,CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,1.0,valid,CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,O=c1oc2ccccc2cc1Cc1ccccc1,0,,included_representative,M_b70eb2d722dcb004,train
2141,TOX2540,COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,,valid,COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,O=C(c1ccccc1)n1ccc2ccccc21,0,,missing_label,,
2142,TOX2543,CC(=O)Nc1ccccc1,0.0,valid,CC(=O)Nc1ccccc1,CC(=O)Nc1ccccc1,c1ccccc1,0,,included_representative,M_e9d92b28db6a4f52,train
2143,TOX24346,CC1=C2N=C(C=C3N=C(C(C)=C4[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@](C)([C@@H]5N=C1[C@](C)(CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]1[C@@H](CO)O[C@H](n6cnc7cc(C)c(C)cc76)[C@@H]1O)[C@H]5CC(N)=O)N4[Co+]C#N)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
2144,TOX5269,CCNc1cc(O)ccc1C,,valid,CCNc1cc(O)ccc1C,CCNc1cc(O)ccc1C,c1ccccc1,0,,missing_label,,
2145,TOX621,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1,1.0,valid,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1,O=C(Cc1ccccc1)OCc1cccc(Oc2ccccc2)c1,0,,included_representative,M_56b4de996c3fc499,test
2146,TOX620,COP(=S)(OC)Oc1ccc(SC)c(C)c1,0.0,valid,COP(=S)(OC)Oc1ccc(SC)c(C)c1,COP(=S)(OC)Oc1ccc(SC)c(C)c1,c1ccccc1,0,,included_representative,M_ec52f7ec450fb953,train
2147,TOX622,[Fe+3],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
2148,TOX625,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,0.0,valid,CC(C)(C)NC(=O)C1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C,O=C1C=CC2C(CCC3C4CCCC4CCC23)N1,0,,included_representative,M_76048ebb4ddb3955,test
2149,TOX624,CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3],,multiple_carbon_fragments,,,,0,,missing_label,,
2150,TOX627,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,0.0,valid,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,c1ccc(C(Cn2cncn2)Cn2cncn2)cc1,0,,included_representative,M_9594d6554481ae70,calibration
2151,TOX3054,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0.0,valid,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,O=C(NCC1CCCCN1)c1ccccc1,0,,included_representative,M_8f72fce1b673a21c,train
2152,TOX629,O=C(Nc1ccc2c(c1)Cc1ccccc1-2)C(F)(F)F,,valid,O=C(Nc1ccc2c(c1)Cc1ccccc1-2)C(F)(F)F,O=C(Nc1ccc2c(c1)Cc1ccccc1-2)C(F)(F)F,c1ccc2c(c1)Cc1ccccc1-2,0,,missing_label,,
2153,TOX628,CN(C)C(=O)Nc1cccc(C(F)(F)F)c1,0.0,valid,CN(C)C(=O)Nc1cccc(C(F)(F)F)c1,CN(C)C(=O)Nc1cccc(C(F)(F)F)c1,c1ccccc1,0,,included_representative,M_43e974b8d0c43e6d,train
2154,TOX12578,CS/C(C)=N/OC(=O)N(C)SN(C)C(=O)O/N=C(\C)SC,0.0,valid,CS/C(C)=N/OC(=O)N(C)SN(C)C(=O)O/N=C(\C)SC,CSC(C)=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC,__ACYCLIC__,0,,included_representative,M_a509ededeedfd496,train
2155,TOX12579,CCCCOCCOC(=O)COc1nc(Cl)c(Cl)cc1Cl,,valid,CCCCOCCOC(=O)COc1nc(Cl)c(Cl)cc1Cl,CCCCOCCOC(=O)COc1nc(Cl)c(Cl)cc1Cl,c1ccncc1,0,,missing_label,,
2156,TOX12577,Cc1c(F)c(F)c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F,,valid,Cc1c(F)c(F)c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F,Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F,O=C(OCc1ccccc1)C1CC1,0,,missing_label,,
2157,TOX12572,C#CCC1=C(C)[C@H](OC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)CC1=O,,valid,C#CCC1=C(C)[C@H](OC(=O)C2[C@H](C=C(C)C)C2(C)C)CC1=O,C#CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,O=C1C=CC(OC(=O)C2CC2)C1,0,,missing_label,,
2158,TOX12573,CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1,1.0,valid,CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1,CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1,O=c1cc(SCc2ccccc2)cn[nH]1,0,,included_representative,M_65a56f4d26ed4174,test
2159,TOX6519,CCCCOC(=O)c1ccccc1C(=O)OCC(CC)CCCC,,valid,CCCCOC(=O)c1ccccc1C(=O)OCC(CC)CCCC,CCCCOC(=O)c1ccccc1C(=O)OCC(CC)CCCC,c1ccccc1,0,,missing_label,,
2160,TOX25409,Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,1.0,valid,Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,c1ccc(Nc2ccccc2)cc1,0,,included_representative,M_a3014eeaa35f1b63,calibration
2161,TOX6512,CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC,0.0,valid,CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC,CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC,c1ccccc1,0,,included_representative,M_cec2d376bac47f85,train
2162,TOX6513,O=C1NC(=O)C2CC=CCC12,0.0,valid,Oc1[nH]c(O)c2c1CC=CC2,Oc1[nH]c(O)c2c1CC=CC2,C1=CCc2c[nH]cc2C1,0,,included_representative,M_96f7a1e14f4dea9d,calibration
2163,TOX25405,C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,0.0,valid,CC1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)[C@@H]3[C@@H](O)[C@@H]21,CC1c2cccc(O)c2C(=O)C2C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3C(O)C21,O=C1CC(=O)C2C(=O)C3C(=O)c4ccccc4CC3CC2C1,0,,included_representative,M_0709fc0891b60665,train
2164,TOX6516,O=C1OC(=O)C2CC=CCC12,0.0,valid,Oc1oc(O)c2c1CC=CC2,Oc1oc(O)c2c1CC=CC2,C1=CCc2cocc2C1,0,,included_representative,M_d50f62accfe5d679,train
2165,TOX6514,O=C1NC(=O)c2ccccc21,0.0,valid,O=C1NC(=O)c2ccccc21,O=C1NC(=O)c2ccccc21,O=C1NC(=O)c2ccccc21,0,,included_representative,M_755cd7d31d8401b9,test
2166,TOX6515,O=C1OC(=O)C2CCCCC12,0.0,valid,Oc1oc(O)c2c1CCCC2,Oc1oc(O)c2c1CCCC2,c1occ2c1CCCC2,0,,included_representative,M_08e8f596f2959182,calibration
2167,TOX14669,C#CCN1CC(=O)N(COC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)C1=O,0.0,valid,C#CCn1cc(O)n(COC(=O)C2[C@@H](C=C(C)C)C2(C)C)c1=O,C#CCn1cc(O)n(COC(=O)C2C(C=C(C)C)C2(C)C)c1=O,O=C(OCn1cc[nH]c1=O)C1CC1,0,,included_representative,M_1caa81aeacbae5d1,test
2168,TOX4151,C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl,,valid,C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl,C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl,c1ccc(CCn2ccnc2)cc1,0,,missing_label,,
2169,TOX14664,COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,0.0,valid,COCc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1,COCc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1,O=C1CNC(c2ccccn2)=N1,0,,included_representative,M_50f1e031be1d17ce,test
2170,TOX14665,CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O,0.0,valid,CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O,CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O,O=C1CN=C(c2ccccn2)N1,0,,included_representative,M_a3ce4e25bf440901,test
2171,TOX199,CCBr,0.0,valid,CCBr,CCBr,__ACYCLIC__,0,,included_representative,M_038fe59d5ce46a63,train
2172,TOX198,ClC(Cl)Br,0.0,valid,ClC(Cl)Br,ClC(Cl)Br,__ACYCLIC__,0,,included_representative,M_1b6f83d9244dc12c,train
2173,TOX193,O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO,1.0,valid,O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO,O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO,c1ccccc1,0,,included_representative,M_77d255b22c139f5f,train
2174,TOX190,O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21,0.0,valid,O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21,O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21,O=C1C(c2cc3ccccc3[nH]2)=Nc2ccccc21,0,,consistent_duplicate_collapsed,M_db4560344000ec20,calibration
2175,TOX197,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,1.0,valid,CC(C)CC1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12,O=C(NC1OC2C3CCCN3C(=O)CN2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1,0,,included_representative,M_bfc4e49cbcaafea2,test
2176,TOX194,OB(O)O,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
2177,TOX3143,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,0.0,valid,C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(SCCN=CN)C[C@H]12,CC(O)C1C(=O)N2C(C(=O)O)=C(SCCN=CN)CC12,O=C1CC2CC=CN12,0,,included_representative,M_bac7167371387942,test
2178,TOX22424,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,0.0,valid,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,O=S(=O)(Nc1cnc2ccccc2n1)c1ccccc1,0,,included_representative,M_124201f683bb5078,test
2179,TOX3146,O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,,valid,O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,OC1C(O)C(O)C(O)C(O)C1O,C1CCCCC1,0,,missing_label,,
2180,TOX3632,O=C(O)[C@H](O)[C@@H](O)C(=O)O,0.0,valid,O=C(O)C(O)C(O)C(=O)O,O=C(O)C(O)C(O)C(=O)O,__ACYCLIC__,0,,included_representative,M_478ff1ac18229974,train
2181,TOX3145,CC1(C)C(/C=C\C=C/C=C\C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21,,valid,CC1(C)C(\C=C/C=C\C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21,CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)N(CCCCS(=O)(=O)O)c2ccc3ccccc3c21,C(=CC=CC1=[NH+]c2ccc3ccccc3c2C1)C=CC=C1Cc2c(ccc3ccccc23)N1,0,,missing_label,,
2182,TOX3148,CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NC)c2I)c(I)c(C(=O)O)c1I,,valid,CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NC)c2I)c(I)c(C(=O)O)c1I,CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NC)c2I)c(I)c(C(=O)O)c1I,O=C(CCCCC(=O)Nc1ccccc1)Nc1ccccc1,0,,missing_label,,
2183,TOX3149,CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I,,valid,CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I,CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I,c1ccccc1,0,,missing_label,,
2184,TOX3638,COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5COC(c6cccs6)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O,,valid,COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5COC(c6cccs6)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)C32)OCO4)cc(OC)c1O,COc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6cccs6)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,O=C1OCC2C(OC3CCC4OC(c5cccs5)OCC4O3)c3cc4c(cc3C(c3ccccc3)C12)OCO4,0,,missing_label,,
2185,TOX29295,CCCC[N+]1(C)CCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,,multiple_carbon_fragments,,,,0,,missing_label,,
2186,TOX29293,COCC(O)CO,,valid,COCC(O)CO,COCC(O)CO,__ACYCLIC__,0,,missing_label,,
2187,TOX23761,O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1,1.0,valid,O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1,O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1,O=C(Nc1ccccc1)Nc1ccccc1,0,,included_representative,M_2c37bea39d1d0a3d,train
2188,TOX23763,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,0.0,valid,CN1C(=O)CC(C(=O)NC(Cc2c[nH]cn2)C(=O)N2CCCC2C(N)=O)NC1=O,CN1C(=O)CC(C(=O)NC(Cc2c[nH]cn2)C(=O)N2CCCC2C(N)=O)NC1=O,O=C1CC(C(=O)NC(Cc2c[nH]cn2)C(=O)N2CCCC2)NC(=O)N1,0,,included_representative,M_655c2f6390f3466f,test
2189,TOX24663,CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c(O)c12,,valid,CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c12,CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c12,c1ccc(N=Nc2ccc3ccccc3c2)cc1,0,,missing_label,,
2190,TOX23765,C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O,1.0,valid,C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O,CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O,O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1,0,,included_representative,M_8056ccf842b16f80,train
2191,TOX7641,CC(C)OC(=O)CCCCC(=O)OC(C)C,,valid,CC(C)OC(=O)CCCCC(=O)OC(C)C,CC(C)OC(=O)CCCCC(=O)OC(C)C,__ACYCLIC__,0,,missing_label,,
2192,TOX7640,O=C(O)CC(O)C(=O)O,0.0,valid,O=C(O)CC(O)C(=O)O,O=C(O)CC(O)C(=O)O,__ACYCLIC__,0,,included_representative,M_fe68aee4fb5a43c8,train
2193,TOX7647,C=C(C)C(=O)OCCC[Si](Cl)(Cl)Cl,,valid,C=C(C)C(=O)OCCC[Si](Cl)(Cl)Cl,C=C(C)C(=O)OCCC[Si](Cl)(Cl)Cl,__ACYCLIC__,0,,missing_label,,
2194,TOX14930,CCOP(=O)(SC(C)CC)N1CCSC1=O,0.0,valid,CCOP(=O)(SC(C)CC)N1CCSC1=O,CCOP(=O)(SC(C)CC)N1CCSC1=O,O=C1NCCS1,0,,included_representative,M_fe87bdc5d1246cae,test
2195,TOX14936,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1,0.0,valid,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1,O=C(Nc1ncccn1)NS(=O)(=O)c1ccccc1,0,,included_representative,M_08a34c7c1a294387,train
2196,TOX24768,Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O,0.0,valid,Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O,Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,0,,included_representative,M_e2161d4fd2e65fe6,train
2197,TOX10636,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,1.0,valid,COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(=O)CO)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O,COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(=O)CO)CC1OC1CC(N)C(O)C(C)O1)C3=O,O=C1C2=C(C(=O)c3cc4ccccc4cc31)C(OC1CCCCO1)CCC2,0,,included_representative,M_35669f907d019ec2,calibration
2198,TOX24769,CC(C=O)Cc1ccc(C(C)C)cc1,0.0,valid,CC(C=O)Cc1ccc(C(C)C)cc1,CC(C=O)Cc1ccc(C(C)C)cc1,c1ccccc1,0,,included_representative,M_0f5342c7f10f8774,train
2199,TOX21409,O=C(CCl)Nc1ccccc1,0.0,valid,O=C(CCl)Nc1ccccc1,O=C(CCl)Nc1ccccc1,c1ccccc1,0,,included_representative,M_3fc41b95fa0221a4,train
2200,TOX21403,COc1ccc(OC)c(Cl)c1,0.0,valid,COc1ccc(OC)c(Cl)c1,COc1ccc(OC)c(Cl)c1,c1ccccc1,0,,included_representative,M_203d22e8ce47da0b,train
2201,TOX21400,CCCCC(CC)(CO)CO,0.0,valid,CCCCC(CC)(CO)CO,CCCCC(CC)(CO)CO,__ACYCLIC__,0,,included_representative,M_64dc359812f486fe,train
2202,TOX21404,Cc1cc(O)c(Cl)cc1C,,valid,Cc1cc(O)c(Cl)cc1C,Cc1cc(O)c(Cl)cc1C,c1ccccc1,0,,missing_label,,
2203,TOX21405,NC(=O)c1ccc([N+](=O)[O-])cc1Cl,0.0,valid,NC(=O)c1ccc([N+](=O)[O-])cc1Cl,NC(=O)c1ccc([N+](=O)[O-])cc1Cl,c1ccccc1,0,,included_representative,M_791b461e9cb2ab13,train
2204,TOX27462,CC1=CCC2C(C1)C2(C)C,,valid,CC1=CCC2C(C1)C2(C)C,CC1=CCC2C(C1)C2(C)C,C1=CCC2CC2C1,0,,missing_label,,
2205,TOX27463,O=C1CC2CC1C1CCCC21,0.0,valid,O=C1CC2CC1C1CCCC21,O=C1CC2CC1C1CCCC21,O=C1CC2CC1C1CCCC21,0,,included_representative,M_30a0a73c3d57097e,train
2206,TOX27461,Nc1cccnc1,0.0,valid,Nc1cccnc1,Nc1cccnc1,c1ccncc1,0,,included_representative,M_5c6b491bd74ef8a1,train
2207,TOX27466,CC(C)OCCO,0.0,valid,CC(C)OCCO,CC(C)OCCO,__ACYCLIC__,0,,included_representative,M_3a985446a872d5b9,train
2208,TOX27464,CCc1nccnc1C,0.0,valid,CCc1nccnc1C,CCc1nccnc1C,c1cnccn1,0,,included_representative,M_5f733533366788a7,calibration
2209,TOX27465,CC(C)c1ccc2ncccc2c1,,valid,CC(C)c1ccc2ncccc2c1,CC(C)c1ccc2ncccc2c1,c1ccc2ncccc2c1,0,,missing_label,,
2210,TOX27468,Cc1cccc(C(C)(C)C)c1O,0.0,valid,Cc1cccc(C(C)(C)C)c1O,Cc1cccc(C(C)(C)C)c1O,c1ccccc1,0,,included_representative,M_004466566c56ad1c,train
2211,TOX27469,CN(C)CCCN(C)C,,valid,CN(C)CCCN(C)C,CN(C)CCCN(C)C,__ACYCLIC__,0,,missing_label,,
2212,TOX31586,Cc1[nH]cnc1-c1ccc(Cl)cc1,,valid,Cc1[nH]cnc1-c1ccc(Cl)cc1,Cc1[nH]cnc1-c1ccc(Cl)cc1,c1ccc(-c2c[nH]cn2)cc1,0,,missing_label,,
2213,TOX31587,O=C(OCCN1CCOCC1)c1cccnc1Nc1cccc(C(F)(F)F)c1,,valid,O=C(OCCN1CCOCC1)c1cccnc1Nc1cccc(C(F)(F)F)c1,O=C(OCCN1CCOCC1)c1cccnc1Nc1cccc(C(F)(F)F)c1,O=C(OCCN1CCOCC1)c1cccnc1Nc1ccccc1,0,,missing_label,,
2214,TOX31584,O=[N+]([O-])c1cncn1CCN1CCOCC1,,valid,O=[N+]([O-])c1cncn1CCN1CCOCC1,O=[N+]([O-])c1cncn1CCN1CCOCC1,c1cn(CCN2CCOCC2)cn1,0,,missing_label,,
2215,TOX31585,Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O,,valid,Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O,Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,0,,missing_label,,
2216,TOX31582,CCOC(=O)C(=O)CCc1ccccc1,,valid,CCOC(=O)C(=O)CCc1ccccc1,CCOC(=O)C(=O)CCc1ccccc1,c1ccccc1,0,,missing_label,,
2217,TOX31583,CCOC(=O)C(=O)c1csc(NC=O)n1,,valid,CCOC(=O)C(=O)c1csc(NC=O)n1,CCOC(=O)C(=O)c1csc(NC=O)n1,c1cscn1,0,,missing_label,,
2218,TOX31580,CO/N=C(\C(=O)O)c1csc(NC(=O)CCl)n1,,valid,CO/N=C(\C(=O)O)c1csc(NC(=O)CCl)n1,CON=C(C(=O)O)c1csc(NC(=O)CCl)n1,c1cscn1,0,,missing_label,,
2219,TOX31588,CCN1CCCC1CNC(=O)C(O)(c1ccccc1)c1ccccc1,,valid,CCN1CCCC1CNC(=O)C(O)(c1ccccc1)c1ccccc1,CCN1CCCC1CNC(=O)C(O)(c1ccccc1)c1ccccc1,O=C(NCC1CCCN1)C(c1ccccc1)c1ccccc1,0,,missing_label,,
2220,TOX31589,CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1,,valid,CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1,CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1,c1ccccc1,0,,missing_label,,
2221,TOX5469,CC(C)CCO,0.0,valid,CC(C)CCO,CC(C)CCO,__ACYCLIC__,0,,included_representative,M_bc06d113b4c84c61,train
2222,TOX5461,C=C(C)C(=O)OCC(C)C,0.0,valid,C=C(C)C(=O)OCC(C)C,C=C(C)C(=O)OCC(C)C,__ACYCLIC__,0,,included_representative,M_2dfc8f9018e54406,train
2223,TOX5466,C=C(C)C(=O)OCCCCCCCC(C)C,,valid,C=C(C)C(=O)OCCCCCCCC(C)C,C=C(C)C(=O)OCCCCCCCC(C)C,__ACYCLIC__,0,,missing_label,,
2224,TOX5465,CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1,,valid,CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1,CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1,O=[PH](Oc1ccccc1)Oc1ccccc1,0,,missing_label,,
2225,TOX5464,O=C=NC1CCCCC1,,valid,O=C=NC1CCCCC1,O=C=NC1CCCCC1,C1CCCCC1,0,,missing_label,,
2226,TOX2948,COS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
2227,TOX5722,CC(=O)c1cccc([N+](=O)[O-])c1,0.0,valid,CC(=O)c1cccc([N+](=O)[O-])c1,CC(=O)c1cccc([N+](=O)[O-])c1,c1ccccc1,0,,included_representative,M_228808284280ba55,train
2228,TOX5723,CC(=O)c1ccccc1[N+](=O)[O-],0.0,valid,CC(=O)c1ccccc1[N+](=O)[O-],CC(=O)c1ccccc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_c0053795bad520fc,train
2229,TOX5724,CC(=O)c1ccc([N+](=O)[O-])cc1,0.0,valid,CC(=O)c1ccc([N+](=O)[O-])cc1,CC(=O)c1ccc([N+](=O)[O-])cc1,c1ccccc1,0,,included_representative,M_29ffe7971b1c26e3,train
2230,TOX5725,Nc1cccc([N+](=O)[O-])c1,0.0,valid,Nc1cccc([N+](=O)[O-])c1,Nc1cccc([N+](=O)[O-])c1,c1ccccc1,0,,included_representative,M_6d8a052298898b59,train
2231,TOX5726,Nc1ccccc1[N+](=O)[O-],,valid,Nc1ccccc1[N+](=O)[O-],Nc1ccccc1[N+](=O)[O-],c1ccccc1,0,,missing_label,,
2232,TOX26849,CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1,1.0,valid,CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1,CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1,c1csc(-c2cscn2)c1,0,,included_representative,M_7f26d87101116906,test
2233,TOX26843,Cc1cc(O)c2c(c1)O[C@@]1(C)CC[C@H]3C(C)(C)CCCC34CO[C@@H]2[C@H]41,,valid,Cc1cc(O)c2c(c1)O[C@@]1(C)CC[C@H]3C(C)(C)CCCC34CO[C@@H]2[C@H]41,Cc1cc(O)c2c(c1)OC1(C)CCC3C(C)(C)CCCC34COC2C14,c1ccc2c(c1)OC1CCC3CCCCC34COC2C14,0,,missing_label,,
2234,TOX26842,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,,valid,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,COc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1O,c1ncc2ncn(C3CCCO3)c2n1,0,,missing_label,,
2235,TOX26841,COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN(C)C,0.0,valid,COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN(C)C,COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN(C)C,O=c1cc(-c2ccccc2)oc2ccccc12,0,,included_representative,M_42eaa6c1f49b8cde,train
2236,TOX1547,CC(=O)CCl,0.0,valid,CC(=O)CCl,CC(=O)CCl,__ACYCLIC__,0,,included_representative,M_6a64c1f128669a8b,train
2237,TOX26847,CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1,,valid,CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1,CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1,O=C(OC1CCNCC1)C(c1ccccc1)c1ccccc1,0,,missing_label,,
2238,TOX26846,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC)[C@@H]1OC,0.0,valid,COC(=O)C1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC)[C@@H]1OC,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC)C1OC,c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3,0,,included_representative,M_33a31b875fe5ecd0,calibration
2239,TOX26845,CC(CN1c2ccccc2Sc2cccnc21)N(C)C,,valid,CC(CN1c2ccccc2Sc2cccnc21)N(C)C,CC(CN1c2ccccc2Sc2cccnc21)N(C)C,c1ccc2c(c1)Nc1ncccc1S2,0,,missing_label,,
2240,TOX26844,COc1ccc2c(c1)OC(C)(C)[C@@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1,,valid,COc1ccc2c(c1)OC(C)(C)[C@@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1,c1ccc(C2COc3ccccc3C2c2ccc(OCCN3CCCC3)cc2)cc1,0,,missing_label,,
2241,TOX5661,C=C(C)c1ccccc1,0.0,valid,C=C(C)c1ccccc1,C=C(C)c1ccccc1,c1ccccc1,0,,included_representative,M_d321e1af18c5d530,train
2242,TOX12891,O=C(Cl)c1c(Cl)cccc1Cl,0.0,valid,O=C(Cl)c1c(Cl)cccc1Cl,O=C(Cl)c1c(Cl)cccc1Cl,c1ccccc1,0,,included_representative,M_65754c3f9abea802,train
2243,TOX22171,CCCCCCCCCCCCN1CCOCC1,,valid,CCCCCCCCCCCCN1CCOCC1,CCCCCCCCCCCCN1CCOCC1,C1COCCN1,0,,missing_label,,
2244,TOX22170,C1CN(CCOCCN2CCOCC2)CCO1,0.0,valid,C1CN(CCOCCN2CCOCC2)CCO1,C1CN(CCOCCN2CCOCC2)CCO1,C1CN(CCOCCN2CCOCC2)CCO1,0,,included_representative,M_650602d57a1393f2,test
2245,TOX6285,COc1ccc(C=O)cc1OC,0.0,valid,COc1ccc(C=O)cc1OC,COc1ccc(C=O)cc1OC,c1ccccc1,0,,included_representative,M_bf65008b0eb8ac14,train
2246,TOX20112,CCCCCCC(=O)OCC,,valid,CCCCCCC(=O)OCC,CCCCCCC(=O)OCC,__ACYCLIC__,0,,missing_label,,
2247,TOX20111,CCCC(=O)OCC,0.0,valid,CCCC(=O)OCC,CCCC(=O)OCC,__ACYCLIC__,0,,included_representative,M_07d961449d7fd570,train
2248,TOX20110,CCOC(=O)CC,0.0,valid,CCOC(=O)CC,CCOC(=O)CC,__ACYCLIC__,0,,included_representative,M_b1e84af38615924c,train
2249,TOX20115,Sc1nnc(S)s1,0.0,valid,S=c1[nH][nH]c(=S)s1,S=c1[nH][nH]c(=S)s1,S=c1[nH][nH]c(=S)s1,0,,included_representative,M_91f56b0d87bea8dc,train
2250,TOX20114,C=CC(=O)NC(C)(C)C,0.0,valid,C=CC(=O)NC(C)(C)C,C=CC(=O)NC(C)(C)C,__ACYCLIC__,0,,included_representative,M_eaf617f8939062a2,train
2251,TOX20449,[Cu+2],,no_carbon_parent,,,,0,,missing_label,,
2252,TOX5093,COc1ccc(Nc2ccc(OC)cc2)cc1,,valid,COc1ccc(Nc2ccc(OC)cc2)cc1,COc1ccc(Nc2ccc(OC)cc2)cc1,c1ccc(Nc2ccccc2)cc1,0,,missing_label,,
2253,TOX14324,CCOP(=S)(OCC)O/N=C(\C#N)c1ccccc1,,valid,CCOP(=S)(OCC)O/N=C(\C#N)c1ccccc1,CCOP(=S)(OCC)ON=C(C#N)c1ccccc1,c1ccccc1,0,,missing_label,,
2254,TOX5096,COC(=O)CCCCC(=O)OC,0.0,valid,COC(=O)CCCCC(=O)OC,COC(=O)CCCCC(=O)OC,__ACYCLIC__,0,,included_representative,M_82dae6c0b763f976,train
2255,TOX5094,COCCOC(=O)c1ccccc1C(=O)OCCOC,0.0,valid,COCCOC(=O)c1ccccc1C(=O)OCCOC,COCCOC(=O)c1ccccc1C(=O)OCCOC,c1ccccc1,0,,included_representative,M_4f58b1c319628ddf,train
2256,TOX28809,COc1cc(CCN)c(OC)cc1Br,,valid,COc1cc(CCN)c(OC)cc1Br,COc1cc(CCN)c(OC)cc1Br,c1ccccc1,0,,missing_label,,
2257,TOX28808,COc1cc(C[C@@H](C)N)c(OC)cc1Br,,valid,COc1cc(C[C@@H](C)N)c(OC)cc1Br,COc1cc(CC(C)N)c(OC)cc1Br,c1ccccc1,0,,missing_label,M_7874cac2a4dd7514,train
2258,TOX28801,Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl,,valid,Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl,Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl,O=c1c2ccccc2ncn1-c1ccccc1,0,,missing_label,,
2259,TOX28800,C=CCC1([C@@H](C)CCC)C(=O)NC(=O)NC1=O,0.0,valid,C=CCC1([C@@H](C)CCC)C(=O)NC(=O)NC1=O,C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O,O=C1CC(=O)NC(=O)N1,0,,consistent_duplicate_collapsed,M_2b7bb0100b5e3864,calibration
2260,TOX28803,CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CCN(C2)[C@@H]13,0.0,valid,CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CCN(C2)[C@@H]13,CCC1CC2CC3c4[nH]c5ccc(OC)cc5c4CCN(C2)C13,c1ccc2c3c([nH]c2c1)C1CC2CCC1N(CC3)C2,0,,included_representative,M_b5fef10ea77c7986,test
2261,TOX28802,CCC(N)Cc1c[nH]c2ccccc12,,valid,CCC(N)Cc1c[nH]c2ccccc12,CCC(N)Cc1c[nH]c2ccccc12,c1ccc2[nH]ccc2c1,0,,missing_label,,
2262,TOX28805,COc1cc(CCN)cc(OC)c1OC,0.0,valid,COc1cc(CCN)cc(OC)c1OC,COc1cc(CCN)cc(OC)c1OC,c1ccccc1,0,,included_representative,M_aefec0ebd287531b,train
2263,TOX28804,CCCSc1cc(OC)c(CCN)cc1OC,,valid,CCCSc1cc(OC)c(CCN)cc1OC,CCCSc1cc(OC)c(CCN)cc1OC,c1ccccc1,0,,missing_label,,
2264,TOX28807,COc1cc(C[C@H](C)N)c(OC)cc1Br,,valid,COc1cc(C[C@H](C)N)c(OC)cc1Br,COc1cc(CC(C)N)c(OC)cc1Br,c1ccccc1,0,,missing_label,M_7874cac2a4dd7514,train
2265,TOX28806,COc1cc(CC(C)C)cc(OC)c1OC,0.0,valid,COc1cc(CC(C)C)cc(OC)c1OC,COc1cc(CC(C)C)cc(OC)c1OC,c1ccccc1,0,,included_representative,M_8bc5eb4d686ab9c8,train
2266,TOX1395,CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],1.0,valid,CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_1884087bae62de2d,train
2267,TOX1397,CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O,,valid,Cc1c(C)c(O)c(C(=CCCCCC(=O)O)c2ccccc2)c(C)c1O,Cc1c(C)c(O)c(C(=CCCCCC(=O)O)c2ccccc2)c(C)c1O,[CH]=C(c1ccccc1)c1ccccc1,0,,missing_label,,
2268,TOX1396,CN1C(=O)OC(C)(C)C1=O,0.0,valid,CN1C(=O)OC(C)(C)C1=O,CN1C(=O)OC(C)(C)C1=O,O=C1COC(=O)N1,0,,included_representative,M_cd89f9e43020b808,test
2269,TOX1391,Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1,1.0,valid,Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1,Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,0,,included_representative,M_aac828b305aeea26,test
2270,TOX1390,ClCC(Cl)CCl,0.0,valid,ClCC(Cl)CCl,ClCC(Cl)CCl,__ACYCLIC__,0,,included_representative,M_495fad66f5d4eea2,train
2271,TOX1393,OCCOCCOCCO,0.0,valid,OCCOCCOCCO,OCCOCCOCCO,__ACYCLIC__,0,,included_representative,M_c43d9e1f426f4185,train
2272,TOX1392,OCCN(CCO)CCO,0.0,valid,OCCN(CCO)CCO,OCCN(CCO)CCO,__ACYCLIC__,0,,included_representative,M_5d71750266b584c4,train
2273,TOX5486,CC(C)NCC(O)c1ccc(O)c(O)c1,0.0,valid,CC(C)NCC(O)c1ccc(O)c(O)c1,CC(C)NCC(O)c1ccc(O)c(O)c1,c1ccccc1,0,,included_representative,M_5bd27d1fd63ed191,train
2274,TOX1398,Cc1cc(C)c(N)cc1C,0.0,valid,Cc1cc(C)c(N)cc1C,Cc1cc(C)c(N)cc1C,c1ccccc1,0,,included_representative,M_fa0f086c063b22fc,train
2275,TOX14497,CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,1.0,valid,CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,c1ccc(CC2CCCC2Cn2cncn2)cc1,0,,included_representative,M_255d2a14dd831fe2,train
2276,TOX14490,N#CN,0.0,valid,N#CN,N#CN,__ACYCLIC__,0,,included_representative,M_331c34ee8d1490b8,train
2277,TOX12523,O=c1[nH]sc2ccccc12,1.0,valid,O=c1[nH]sc2ccccc12,O=c1[nH]sc2ccccc12,O=c1[nH]sc2ccccc12,0,,included_representative,M_a4a088bdee8aab57,train
2278,TOX1170,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,1.0,valid,CN1C(C(=O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O,CN1C(C(=O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O,O=C(Nc1ccccn1)C1NS(=O)(=O)c2ccccc2C1=O,0,,included_representative,M_326894b0597c5ee0,calibration
2279,TOX4413,CC(=O)Nc1ccccc1C,0.0,valid,CC(=O)Nc1ccccc1C,CC(=O)Nc1ccccc1C,c1ccccc1,0,,included_representative,M_52fb4af5820b6416,train
2280,TOX4412,CC(=O)Nc1cccc(C)c1,0.0,valid,CC(=O)Nc1cccc(C)c1,CC(=O)Nc1cccc(C)c1,c1ccccc1,0,,included_representative,M_0b21521400b99418,train
2281,TOX1175,CCCCCCCC/C=C/CCCCCCCC(=O)OCCOCC(OCCO)C1OC(OCCO)CC1OCCO,,valid,CCCCCCCC/C=C/CCCCCCCC(=O)OCCOCC(OCCO)C1OC(OCCO)CC1OCCO,CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(OCCO)C1OC(OCCO)CC1OCCO,C1CCOC1,0,,missing_label,,
2282,TOX1174,Brc1cc(-c2ccc(Br)c(Br)c2Br)cc(Br)c1Br,,valid,Brc1cc(-c2ccc(Br)c(Br)c2Br)cc(Br)c1Br,Brc1cc(-c2ccc(Br)c(Br)c2Br)cc(Br)c1Br,c1ccc(-c2ccccc2)cc1,0,,missing_label,,
2283,TOX1179,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,0.0,valid,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,c1ccccc1,0,,included_representative,M_03aac39ec76c7202,train
2284,TOX12525,COc1ccc(-c2ccccc2)cc1NNC(=O)OC(C)C,,valid,COc1ccc(-c2ccccc2)cc1NNC(=O)OC(C)C,COc1ccc(-c2ccccc2)cc1NNC(=O)OC(C)C,c1ccc(-c2ccccc2)cc1,0,,missing_label,,
2285,TOX2159,C=CCCCCCCC=C,0.0,valid,C=CCCCCCCC=C,C=CCCCCCCC=C,__ACYCLIC__,0,,included_representative,M_4ed4dc7682af678f,train
2286,TOX2153,CCCC[Sn](CCCC)(CCCC)CCCC,1.0,unsupported_parent_element,,,,0,,unsupported_parent_element,,
2287,TOX13562,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,1.0,valid,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,c1ccccc1,0,,included_representative,M_38a5e3ffce9701e8,train
2288,TOX13564,CC1=C2[C@H](/C=C(\C)C(=O)O)CC[C@@H](C)[C@H]2[C@H](O)C1,0.0,valid,CC1=C2[C@@H]([C@H](C)CC[C@H]2/C=C(\C)C(=O)O)[C@H](O)C1,CC(=CC1CCC(C)C2C1=C(C)CC2O)C(=O)O,C1=C2CCCCC2CC1,0,,included_representative,M_9d96710b4ab7ce8b,test
2289,TOX13566,Cl[In](Cl)Cl,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
2290,TOX24724,O=CO[AlH3](OC=O)OC=O,,invalid_smiles,,,,0,,missing_label,,
2291,TOX24725,CCCCOC(=O)CO,0.0,valid,CCCCOC(=O)CO,CCCCOC(=O)CO,__ACYCLIC__,0,,included_representative,M_c6fd7756c467100a,train
2292,TOX17672,CCCC(=O)[O-],0.0,valid,CCCC(=O)O,CCCC(=O)O,__ACYCLIC__,0,,included_representative,M_c29085349d6e3640,train
2293,TOX24727,CN(C1CCCCC1)C1CCCCC1,0.0,valid,CN(C1CCCCC1)C1CCCCC1,CN(C1CCCCC1)C1CCCCC1,C1CCC(NC2CCCCC2)CC1,0,,included_representative,M_efcf6e49dc9fe01c,calibration
2294,TOX24720,Cc1ccnc(N)c1,0.0,valid,Cc1ccnc(N)c1,Cc1ccnc(N)c1,c1ccncc1,0,,included_representative,M_938bd120c2d5a85c,train
2295,TOX24721,CN(C)C(C)(C)CO,0.0,valid,CN(C)C(C)(C)CO,CN(C)C(C)(C)CO,__ACYCLIC__,0,,included_representative,M_3e15c5a5e3354bb8,train
2296,TOX24722,CC(=O)CC(=O)Nc1ccc(S(=O)(=O)[O-])cc1,,valid,CC(=O)CC(=O)Nc1ccc(S(=O)(=O)O)cc1,CC(=O)CC(=O)Nc1ccc(S(=O)(=O)O)cc1,c1ccccc1,0,,missing_label,,
2297,TOX24723,CC(=O)O[AlH3](O)O,0.0,invalid_smiles,,,,0,,invalid_smiles,,
2298,TOX3825,[As]#[In],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
2299,TOX3826,CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1,0.0,valid,CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1,CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1,C1CCCCC1,0,,included_representative,M_bc6ccb58c03c63ba,calibration
2300,TOX25883,CN(C)CCCO[C@H]1[C@@H](C(O)CO)O[C@@H]2OC(C)(C)O[C@H]12,0.0,valid,CN(C)CCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(O)CO,CN(C)CCCOC1C(C(O)CO)OC2OC(C)(C)OC21,C1CC2OCOC2O1,0,,included_representative,M_c2db71c1ef1a1d56,train
2301,TOX25880,CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1,,valid,CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1,CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,,missing_label,,
2302,TOX22406,COS(=O)(=O)[O-],0.0,valid,COS(=O)(=O)O,COS(=O)(=O)O,__ACYCLIC__,0,,included_representative,M_34616cba85b4c328,train
2303,TOX25886,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1,,valid,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1,c1ccc(CNC2CCCCC2)cc1,0,,missing_label,,
2304,TOX28119,CCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1,0.0,valid,CCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1,CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1,c1ccccc1,0,,included_representative,M_20d63c7b4057dabf,train
2305,TOX18831,COCCOC(=O)CC#N,0.0,valid,COCCOC(=O)CC#N,COCCOC(=O)CC#N,__ACYCLIC__,0,,included_representative,M_64f6c354d4f6abc3,train
2306,TOX18830,CCCC(=O)OC(C)(C)Cc1ccccc1,,valid,CCCC(=O)OC(C)(C)Cc1ccccc1,CCCC(=O)OC(C)(C)Cc1ccccc1,c1ccccc1,0,,missing_label,,
2307,TOX1767,COC(C)=O,0.0,valid,COC(C)=O,COC(C)=O,__ACYCLIC__,0,,included_representative,M_9543426308ee3705,train
2308,TOX28117,ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl,1.0,valid,ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl,ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl,C1=CC2CC1C1CCCC21,0,,included_representative,M_329f99b59ac18448,test
2309,TOX24603,N#CCCN(CCO)CCO,0.0,valid,N#CCCN(CCO)CCO,N#CCCN(CCO)CCO,__ACYCLIC__,0,,included_representative,M_adae747a54e7e764,train
2310,TOX25360,CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,,valid,CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,c1ccc(C(c2ccccc2)N2CCNCC2)cc1,0,,missing_label,,
2311,TOX24600,OCC1CC=CCC1,0.0,valid,OCC1CC=CCC1,OCC1CC=CCC1,C1=CCCCC1,0,,included_representative,M_3319b3e4a6e37dd3,calibration
2312,TOX28580,COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1,1.0,valid,COC(=O)C1=C(C)N=C(C)C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1,COC(=O)C1=C(C)N=C(C)C(C(=O)OC2CCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1,O=C(OC1CCN(Cc2ccccc2)C1)C1C=NC=CC1c1ccccc1,0,,included_representative,M_aa37da6af807c092,test
2313,TOX28581,C[N+]1(CCF)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,,valid,C[N+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,C[N+]1(CCF)C2CCC1CC(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,O=C(OC1CC2CCC(C1)[NH2+]2)C(c1ccccc1)c1ccccc1,0,,missing_label,,
2314,TOX28582,COC[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@H]1C,0.0,valid,COC[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@H]1C,COCC(c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1C,O=C(c1cncnc1)N1CCC(N2CCN(Cc3ccccc3)CC2)CC1,0,,included_representative,M_409db3a82e8d6149,train
2315,TOX384,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0.0,valid,C[C@@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_895a6450d26bab29,train
2316,TOX28583,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,1.0,valid,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,c1ccc(-c2cc3ccccc3n2Cc2ccc(OCCN3CCCCCC3)cc2)cc1,0,,included_representative,M_d06ec87f23878147,test
2317,TOX383,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,1.0,valid,COC(=O)C1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,COC(=O)C1C2CC3c4[nH]c5ccccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC,O=C(OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1)c1ccccc1,0,,included_representative,M_729395277ed2a8e9,train
2318,TOX380,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1,1.0,valid,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,CC(=O)OC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1,O=C1CCC2C1CCC1C3CCCCC3=CCC21,0,,included_representative,M_4abef4585c9529ed,calibration
2319,TOX381,CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1,1.0,valid,CC1(C)C(C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Br)Br,CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1,0,,included_representative,M_9228b7f4fc54e0e7,train
2320,TOX21234,N#CCCCC(C#N)CCC#N,0.0,valid,N#CCCCC(C#N)CCC#N,N#CCCCC(C#N)CCC#N,__ACYCLIC__,0,,included_representative,M_bb10d8bed0c8c8da,train
2321,TOX21237,CC1=CC=C(C(C)C)CC1,,valid,CC1=CC=C(C(C)C)CC1,CC1=CC=C(C(C)C)CC1,C1=CCCC=C1,0,,missing_label,,
2322,TOX21230,COc1nc(C)nc(N)n1,,valid,COc1nc(C)nc(N)n1,COc1nc(C)nc(N)n1,c1ncncn1,0,,missing_label,,
2323,TOX21232,CC(C)c1cc(C(C)C)cc(C(C)C)c1,0.0,valid,CC(C)c1cc(C(C)C)cc(C(C)C)c1,CC(C)c1cc(C(C)C)cc(C(C)C)c1,c1ccccc1,0,,included_representative,M_52ef0ccba8a0f244,train
2324,TOX21238,NCC1CCCC(CN)C1,0.0,valid,NCC1CCCC(CN)C1,NCC1CCCC(CN)C1,C1CCCCC1,0,,included_representative,M_722fbe1927214c0c,calibration
2325,TOX14634,O=C(Nc1ccccc1)Nc1ccnc(Cl)c1,1.0,valid,O=C(Nc1ccccc1)Nc1ccnc(Cl)c1,O=C(Nc1ccccc1)Nc1ccnc(Cl)c1,O=C(Nc1ccccc1)Nc1ccncc1,0,,included_representative,M_d785225849b82092,train
2326,TOX12878,CC(O)CC(C)O,0.0,valid,CC(O)CC(C)O,CC(O)CC(C)O,__ACYCLIC__,0,,included_representative,M_8cce4fc72f414b3d,train
2327,TOX6706,c1ccc(OCCOc2ccccc2)cc1,1.0,valid,c1ccc(OCCOc2ccccc2)cc1,c1ccc(OCCOc2ccccc2)cc1,c1ccc(OCCOc2ccccc2)cc1,0,,included_representative,M_e4d2dd943edba2b8,train
2328,TOX6701,Cc1ccc(S(=O)(=O)O)cc1,0.0,valid,Cc1ccc(S(=O)(=O)O)cc1,Cc1ccc(S(=O)(=O)O)cc1,c1ccccc1,0,,consistent_duplicate_collapsed,M_bd15fd0fff668c02,train
2329,TOX26358,CN(C)C(=O)CCSC(SCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,,valid,CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1,C(=Cc1ccc2ccccc2n1)c1ccccc1,0,,missing_label,,
2330,TOX11956,CCCNC(C)C(=O)Nc1ccccc1C,0.0,valid,CCCNC(C)C(=O)Nc1ccccc1C,CCCNC(C)C(=O)Nc1ccccc1C,c1ccccc1,0,,included_representative,M_423f55ce0383d3c8,train
2331,TOX26614,FCOC(C(F)(F)F)C(F)(F)F,0.0,valid,FCOC(C(F)(F)F)C(F)(F)F,FCOC(C(F)(F)F)C(F)(F)F,__ACYCLIC__,0,,included_representative,M_d0d25081c935d84d,train
2332,TOX26615,COS(=O)(=O)[O-].C[N+]1(C)CCCCC1COC(=O)C(O)(c1ccccc1)c1ccccc1,,multiple_carbon_fragments,,,,0,,missing_label,,
2333,TOX26613,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,valid,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,__ACYCLIC__,0,,included_representative,M_af3bb92a8fbf4070,train
2334,TOX26610,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,0.0,valid,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,O=C1c2cccc3c2C(CCC3)CN1C1CN2CCC1CC2,O=C1c2cccc3c2C(CCC3)CN1C1CN2CCC1CC2,0,,included_representative,M_bedb1941cf2cdb09,test
2335,TOX26352,C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O,,valid,C=CCNc1c(O)cc2c(O)c1C=C(C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)N2,C=CCNc1c(O)cc2c(O)c1C=C(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)N2,O=C1C=CC=CCCC=CCCCCC=Cc2cccc(c2)N1,0,,missing_label,,
2336,TOX26351,CN1CCC[C@@H]1c1cccnc1,,valid,CN1CCC[C@@H]1c1cccnc1,CN1CCCC1c1cccnc1,c1cncc(C2CCCN2)c1,0,,missing_label,M_5b9b289468be02d1,test
2337,TOX26619,Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,,valid,Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,c1ccc(C(Cn2ccnc2)OCc2ccsc2)cc1,0,,missing_label,,
2338,TOX4254,c1ccc2c(c1)ccc1ccccc12,0.0,valid,c1ccc2c(c1)ccc1ccccc12,c1ccc2c(c1)ccc1ccccc12,c1ccc2c(c1)ccc1ccccc12,0,,included_representative,M_880b565cf2c08f8a,train
2339,TOX26821,CCCC1CCCCN1,,valid,CCCC1CCCCN1,CCCC1CCCCN1,C1CCNCC1,0,,missing_label,,
2340,TOX4259,CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21,,valid,CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21,CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21,O=c1[nH]c2ccccc2o1,0,,missing_label,,
2341,TOX26820,CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC,0.0,valid,CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC,CCCCCC=CCC=CCCCCCCCC(=O)OCC,__ACYCLIC__,0,,included_representative,M_b4ba5f6d16fb9474,train
2342,TOX31434,COC(=O)c1nc(Cl)c(Cl)nc1N,,valid,COC(=O)c1nc(Cl)c(Cl)nc1N,COC(=O)c1nc(Cl)c(Cl)nc1N,c1cnccn1,0,,missing_label,,
2343,TOX28904,CC(=O)OCC[N+](C)(C)C,,valid,CC(=O)OCC[N+](C)(C)C,CC(=O)OCC[N+](C)(C)C,__ACYCLIC__,0,,missing_label,,
2344,TOX14089,CC1=C2[C@H](/C=C(\C)C(=O)O)CC[C@@H](C)[C@H]2CC1,,valid,CC1=C2[C@H](/C=C(\C)C(=O)O)CC[C@@H](C)[C@H]2CC1,CC(=CC1CCC(C)C2CCC(C)=C12)C(=O)O,C1=C2CCCCC2CC1,0,,missing_label,,
2345,TOX20948,O=C([O-])CCCc1ccccc1,,valid,O=C(O)CCCc1ccccc1,O=C(O)CCCc1ccccc1,c1ccccc1,0,,missing_label,,
2346,TOX24938,C=C[Si](OC(C)=O)(OC(C)=O)OC(C)=O,0.0,valid,C=C[Si](OC(C)=O)(OC(C)=O)OC(C)=O,C=C[Si](OC(C)=O)(OC(C)=O)OC(C)=O,__ACYCLIC__,0,,included_representative,M_c524ceb2bd4e9226,train
2347,TOX26478,C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,,valid,C#C[C@]1(O)C=C[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3CC[C@@]21CC,C#CC1(O)C=CC2C3CC=C4CC(=O)CCC4C3CCC21CC,O=C1CCC2C(=CCC3C4C=CCC4CCC23)C1,0,,missing_label,,
2348,TOX26479,CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)O)C1=O,0.0,valid,CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)O)C1=O,CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)O)C1=O,O=C1NC(=S)SC1=CC=Cc1ccccc1,0,,included_representative,M_a84856b66b73feae,test
2349,TOX26472,CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,,valid,CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,O=C(CCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccccc1,0,,missing_label,,
2350,TOX26470,COc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1,,valid,COc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1,COc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1,S=C(Nc1ccccn1)Oc1ccc2c(c1)CCCC2,0,,missing_label,,
2351,TOX26471,CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1,0.0,valid,CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1,CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1,c1ccc(CCCNCCc2ccccc2)cc1,0,,included_representative,M_6489eb6a7cf572a9,train
2352,TOX26476,O=C([O-])c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1,0.0,valid,O=C(O)c1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1,O=C(O)c1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1,O=C(NC(Cc1ccccc1)C(=O)Nc1ccccc1)c1ccccc1,0,,included_representative,M_adb3db7d8fe19e4b,train
2353,TOX26474,CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21,,valid,CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21,CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21,O=C(Nc1ccccn1)C1=Cc2ccccc2S(=O)(=O)N1,0,,missing_label,,
2354,TOX26475,COc1cc(C(=O)N2CCCCCCC2)cc(OC)c1OC,,valid,COc1cc(C(=O)N2CCCCCCC2)cc(OC)c1OC,COc1cc(C(=O)N2CCCCCCC2)cc(OC)c1OC,O=C(c1ccccc1)N1CCCCCCC1,0,,missing_label,,
2355,TOX28908,CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3C(C)=CC[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C6CCCCC6)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OCC(=CC=C[C@@H]3C)[C@@]45O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O,1.0,valid,CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3C(C)=CC[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C6CCCCC6)O5)O4)OC(=O)C4C=C(C)[C@@H](O)[C@H]5OCC(=CC=C[C@@H]3C)[C@@]45O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O,COC1CC(OC2C(C)OC(OC3C(C)=CCC4CC(CC5(C=CC(C)C(C6CCCCC6)O5)O4)OC(=O)C4C=C(C)C(O)C5OCC(=CC=CC3C)C45O)CC2OC)OC(C)C1O,O=C1OC2CC(CC=CC(OC3CCC(OC4CCCCO4)CO3)CC=CC=C3COC4CC=CC1C34)OC1(C=CCC(C3CCCCC3)O1)C2,0,,included_representative,M_577d38e6a3daa3f4,train
2356,TOX24934,CN1C(=O)N(C)C(O)C1O,0.0,valid,CN1C(=O)N(C)C(O)C1O,CN1C(=O)N(C)C(O)C1O,O=C1NCCN1,0,,included_representative,M_b61f617d2cb31f78,calibration
2357,TOX24932,CC(C)c1ccc(S(=O)(=O)O)cc1,0.0,valid,CC(C)c1ccc(S(=O)(=O)O)cc1,CC(C)c1ccc(S(=O)(=O)O)cc1,c1ccccc1,0,,consistent_duplicate_collapsed,M_448786c6d3993222,train
2358,TOX4624,CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1,,valid,CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1,CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1,c1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)cc1,0,,missing_label,,
2359,TOX4625,c1ccc(SCCSc2ccccc2)cc1,,valid,c1ccc(SCCSc2ccccc2)cc1,c1ccc(SCCSc2ccccc2)cc1,c1ccc(SCCSc2ccccc2)cc1,0,,missing_label,,
2360,TOX4621,COCCOCCOC,0.0,valid,COCCOCCOC,COCCOCCOC,__ACYCLIC__,0,,included_representative,M_c0a04447956b8da2,train
2361,TOX8038,CCCCNC(=O)OCC#CI,1.0,valid,CCCCNC(=O)OCC#CI,CCCCNC(=O)OCC#CI,__ACYCLIC__,0,,included_representative,M_2d878fefd89829b0,train
2362,TOX21273,O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1,0.0,valid,O=C(O)c1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2)[nH]1,O=C(O)c1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2)[nH]1,O=c1cc[nH]n1-c1ccccc1,0,,included_representative,M_2fe0979a692f031c,train
2363,TOX4628,NC(=O)NNC(N)=O,,valid,NC(=O)NNC(N)=O,NC(=O)NNC(N)=O,__ACYCLIC__,0,,missing_label,,
2364,TOX4629,COC(=O)/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)\C=C/C(=O)O,0.0,valid,COC(=O)C=CC=C(C)C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)\C=C/C(=O)O,COC(=O)C=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(=O)O,__ACYCLIC__,0,,included_representative,M_a4ce72a41a1c7b23,train
2365,TOX31449,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,,valid,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,O=C(NCCc1ccccc1)c1ccccc1,0,,missing_label,,
2366,TOX31448,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O,,valid,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O,Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,,missing_label,,
2367,TOX31443,CCC(CC)(CNC(=O)CCCO)c1cccc(OC)c1,,valid,CCC(CC)(CNC(=O)CCCO)c1cccc(OC)c1,CCC(CC)(CNC(=O)CCCO)c1cccc(OC)c1,c1ccccc1,0,,missing_label,,
2368,TOX31442,COc1ccnc2c1CCCCC2S(=O)c1nc2ccccc2[nH]1,,valid,COc1ccnc2c1CCCCC2[S+]([O-])c1nc2ccccc2[nH]1,COc1ccnc2c1CCCCC2[S+]([O-])c1nc2ccccc2[nH]1,c1cnc2c(c1)CCCCC2[SH+]c1nc2ccccc2[nH]1,0,,missing_label,,
2369,TOX31441,CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O,,valid,CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O,CCn1c(=O)c2c(nc(C=Cc3ccc(OC)c(OC)c3)n2C)n(CC)c1=O,O=c1[nH]c(=O)c2[nH]c(C=Cc3ccccc3)nc2[nH]1,0,,missing_label,,
2370,TOX31440,CCCc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(CCC)cc3OC)CC2)c(OC)c1,,valid,CCCc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(CCC)cc3OC)CC2)c(OC)c1,CCCc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(CCC)cc3OC)CC2)c(OC)c1,O=C(COc1ccccc1)N1CCN(C(=O)COc2ccccc2)CC1,0,,missing_label,,
2371,TOX31447,CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O,,valid,CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O,c1ccccc1,0,,missing_label,,
2372,TOX31446,CCC(=O)N(c1ccccc1)C1CCNCC1,,valid,CCC(=O)N(c1ccccc1)C1CCNCC1,CCC(=O)N(c1ccccc1)C1CCNCC1,c1ccc(NC2CCNCC2)cc1,0,,missing_label,,
2373,TOX31445,O=C(CBr)Nc1ccc(Cl)cc1C(=O)c1ccccc1F,,valid,O=C(CBr)Nc1ccc(Cl)cc1C(=O)c1ccccc1F,O=C(CBr)Nc1ccc(Cl)cc1C(=O)c1ccccc1F,O=C(c1ccccc1)c1ccccc1,0,,missing_label,,
2374,TOX21274,O=C1C=CC(=O)N1c1ccccc1,,valid,O=C1C=CC(=O)N1c1ccccc1,O=C1C=CC(=O)N1c1ccccc1,O=C1C=CC(=O)N1c1ccccc1,0,,missing_label,,
2375,TOX28720,CCOC(=O)NC(C)(C)Cc1ccc(Cl)cc1,0.0,valid,CCOC(=O)NC(C)(C)Cc1ccc(Cl)cc1,CCOC(=O)NC(C)(C)Cc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_52297c751b6d1264,train
2376,TOX20619,C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,1.0,valid,C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,C=C(c1ccccc1)c1ccc2c(c1)CCCC2,0,,included_representative,M_7802e211dc87cc27,test
2377,TOX20614,CC(=O)C(=O)[O-],0.0,valid,CC(=O)C(=O)O,CC(=O)C(=O)O,__ACYCLIC__,0,,included_representative,M_f9e2f075cee775d1,train
2378,TOX20617,COc1cc(S(C)=O)ccc1-c1nc2ncccc2[nH]1,0.0,valid,COc1cc([S+](C)[O-])ccc1-c1nc2cccnc2[nH]1,COc1cc([S+](C)[O-])ccc1-c1nc2cccnc2[nH]1,c1ccc(-c2nc3cccnc3[nH]2)cc1,0,,included_representative,M_7ca334127de35d7a,test
2379,TOX20611,COCCCCCCCCOCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C,1.0,valid,COCCCCCCCCOCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C,COCCCCCCCCOCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C,__ACYCLIC__,0,,included_representative,M_bb0df04ce91e14af,train
2380,TOX27197,CC(=O)OC1C2(C)CCC(C2)C1(C)C,0.0,valid,CC(=O)OC1C2(C)CCC(C2)C1(C)C,CC(=O)OC1C2(C)CCC(C2)C1(C)C,C1CC2CCC1C2,0,,included_representative,M_59d6873dc017d1e5,calibration
2381,TOX28472,O=S(=O)([O-])[O-].[Li+].[Li+],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
2382,TOX28473,O=Cc1c2ccccc2c(Cl)c2ccccc12,1.0,valid,O=Cc1c2ccccc2c(Cl)c2ccccc12,O=Cc1c2ccccc2c(Cl)c2ccccc12,c1ccc2cc3ccccc3cc2c1,0,,included_representative,M_235feb86018f431b,train
2383,TOX28474,CCCCCBr,0.0,valid,CCCCCBr,CCCCCBr,__ACYCLIC__,0,,included_representative,M_35d0f3ac70ee196c,train
2384,TOX29302,CCCC[n+]1ccc(C)cc1,1.0,valid,CCCC[n+]1ccc(C)cc1,CCCC[n+]1ccc(C)cc1,c1cc[nH+]cc1,0,,conflicting_identity_labels,,
2385,TOX28477,CC[N+]1(C)CCCC1.F[B-](F)(F)F,0.0,valid,CC[N+]1(C)CCCC1,CC[N+]1(C)CCCC1,C1CC[NH2+]C1,1,,consistent_duplicate_collapsed,M_32ba3bd7835496b0,test
2386,TOX28479,Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2,,valid,Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2,Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2,c1ccc(C2=Nc3c[nH]nc3Nc3ccccc32)cc1,0,,missing_label,,
2387,TOX24112,COC(=O)Nc1nc2cc(S(=O)c3ccccc3)ccc2[nH]1,0.0,valid,COC(=O)Nc1nc2cc([S+]([O-])c3ccccc3)ccc2[nH]1,COC(=O)Nc1nc2cc([S+]([O-])c3ccccc3)ccc2[nH]1,c1ccc([SH+]c2ccc3[nH]cnc3c2)cc1,0,,included_representative,M_23f1a08e9c65df84,calibration
2388,TOX27709,CC1CCC(=O)C1=O,0.0,valid,CC1CCC(=O)C1=O,CC1CCC(=O)C1=O,O=C1CCCC1=O,0,,included_representative,M_628eb320ce6eb67d,calibration
2389,TOX28726,CCN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1,0.0,valid,CCN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1,CCN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1,O=C1NC(Nc2ccc(OCCN3CCCCC3)cc2)c2ccccc21,0,,included_representative,M_52375269fdee09b6,train
2390,TOX27703,O=C1CCCCCCCCCCOCCCCO1,0.0,valid,O=C1CCCCCCCCCCOCCCCO1,O=C1CCCCCCCCCCOCCCCO1,O=C1CCCCCCCCCCOCCCCO1,0,,included_representative,M_a36a3dd4f68791cc,calibration
2391,TOX27702,CSSc1ccoc1C,0.0,valid,CSSc1ccoc1C,CSSc1ccoc1C,c1ccoc1,0,,included_representative,M_164b30841335ab3f,calibration
2392,TOX27701,Cc1occc(=O)c1OC(=O)C(C)C,0.0,valid,Cc1occc(=O)c1OC(=O)C(C)C,Cc1occc(=O)c1OC(=O)C(C)C,O=c1ccocc1,0,,included_representative,M_5db9514fe2d50ee1,test
2393,TOX27700,CCCc1ccccc1O,1.0,valid,CCCc1ccccc1O,CCCc1ccccc1O,c1ccccc1,0,,included_representative,M_9a6be70973cca7f0,train
2394,TOX27706,CCC(=O)OCc1ccc(OC)cc1,0.0,valid,CCC(=O)OCc1ccc(OC)cc1,CCC(=O)OCc1ccc(OC)cc1,c1ccccc1,0,,included_representative,M_e60f5a33b55f0472,train
2395,TOX27704,CCCC1CCOC(C)S1,0.0,valid,CCCC1CCOC(C)S1,CCCC1CCOC(C)S1,C1COCSC1,0,,included_representative,M_281462506c3c5836,test
2396,TOX28614,Cc1cc(Nc2ccccc2C(=O)O)ccc1Cl,1.0,valid,Cc1cc(Nc2ccccc2C(=O)O)ccc1Cl,Cc1cc(Nc2ccccc2C(=O)O)ccc1Cl,c1ccc(Nc2ccccc2)cc1,0,,included_representative,M_6e8c4fc66324e8f4,calibration
2397,TOX28615,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,0.0,valid,CC(C)CC1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)C3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3CC4c5cccc6[nH]cc(c56)CC4N(C)C3)(C(C)C)C(=O)N12,O=C(NC1OC2C3CCCN3C(=O)CN2C1=O)C1CNC2Cc3c[nH]c4cccc(c34)C2C1,0,,included_representative,M_7b0c482549272793,train
2398,TOX28616,CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1,0.0,valid,CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[C@@]1(C)CO1,CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1,O=C(CN1CCOCC1)NC(CCc1ccccc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)C1CO1,0,,included_representative,M_dcc3a7d2638a4d67,train
2399,TOX28617,COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,,valid,COC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C,COC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C,c1ccc(CCCCNCc2ccc(-c3ccccn3)cc2)cc1,0,,missing_label,,
2400,TOX28610,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1,1.0,valid,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1,O=C(Nc1ccccc1)Nc1ccccc1,0,,included_representative,M_5af56bfadb6aea4c,train
2401,TOX28611,CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21,0.0,valid,CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21,CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21,c1ccc2[nH]c(-c3n[nH]c4ncncc34)cc2c1,0,,included_representative,M_bb6204221e9f8060,test
2402,TOX28612,CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C,0.0,valid,CC(=O)OCC(=O)[C@@]1(O)CCC2C3CC=C4CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C,CC(=O)OCC(=O)C1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3C(O)CC21C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_77943cf48c31abd3,train
2403,TOX28613,C1CN(P2(N3CC3)=NP(N3CC3)(N3CC3)=NP(N3CC3)(N3CC3)=N2)CCO1,0.0,valid,C1CN(P2(N3CC3)=NP(N3CC3)(N3CC3)=NP(N3CC3)(N3CC3)=N2)CCO1,C1CN(P2(N3CC3)=NP(N3CC3)(N3CC3)=NP(N3CC3)(N3CC3)=N2)CCO1,C1CN(P2(N3CC3)=NP(N3CC3)(N3CC3)=NP(N3CC3)(N3CC3)=N2)CCO1,0,,included_representative,M_2f41402a1b5b4c1b,test
2404,TOX28618,CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C,,valid,CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C,CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C,O=C1CC2N1CCS2(=O)=O,0,,missing_label,,
2405,TOX28619,CC(C)NCC(O)c1ccc([N+](=O)[O-])cc1,0.0,valid,CC(C)NCC(O)c1ccc([N+](=O)[O-])cc1,CC(C)NCC(O)c1ccc([N+](=O)[O-])cc1,c1ccccc1,0,,included_representative,M_e071a409f1e35916,train
2406,TOX2707,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,0.0,valid,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,0,,included_representative,M_b8f55433bd191e49,train
2407,TOX2704,Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1,,valid,Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1,Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1,c1ccccc1,0,,missing_label,,
2408,TOX1615,CS(=O)(=O)Cl,0.0,valid,CS(=O)(=O)Cl,CS(=O)(=O)Cl,__ACYCLIC__,0,,included_representative,M_38b53e04571b485e,train
2409,TOX1617,Cc1cccc(C(=O)O)c1,0.0,valid,Cc1cccc(C(=O)O)c1,Cc1cccc(C(=O)O)c1,c1ccccc1,0,,included_representative,M_12ff41f3abe227d4,train
2410,TOX1610,O=C(O)c1cccc(O)c1,0.0,valid,O=C(O)c1cccc(O)c1,O=C(O)c1cccc(O)c1,c1ccccc1,0,,included_representative,M_8a526f99e22451c6,train
2411,TOX1618,Cc1ccc(C(=O)O)cc1,0.0,valid,Cc1ccc(C(=O)O)cc1,Cc1ccc(C(=O)O)cc1,c1ccccc1,0,,included_representative,M_77120d4f215b3f6a,train
2412,TOX25640,CCC(C(=O)OCCN(CC)CC)c1ccccc1,0.0,valid,CCC(C(=O)OCCN(CC)CC)c1ccccc1,CCC(C(=O)OCCN(CC)CC)c1ccccc1,c1ccccc1,0,,included_representative,M_7ab98b21d7768767,train
2413,TOX25642,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,0.0,valid,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,0,,included_representative,M_30550f96da81d2f5,test
2414,TOX25645,COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC,1.0,valid,COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1OC,COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC,O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4,0,,included_representative,M_8bc30c8c9623a00e,train
2415,TOX6499,NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1,0.0,valid,NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1,NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_9ddbb6ff651bae7f,train
2416,TOX25647,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,0.0,valid,C[C@@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C1C(=O)CO,CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_2f1356be5426aec0,train
2417,TOX25648,NC/C=C/C(=O)O,,valid,NC/C=C/C(=O)O,NCC=CC(=O)O,__ACYCLIC__,0,,missing_label,,
2418,TOX6496,CC(=O)OC(C)(C)C1CC=C(C)CC1,0.0,valid,CC(=O)OC(C)(C)C1CC=C(C)CC1,CC(=O)OC(C)(C)C1CC=C(C)CC1,C1=CCCCC1,0,,included_representative,M_0859a6745b8c731a,calibration
2419,TOX6494,Cl[Si](Cl)(c1ccccc1)c1ccccc1,1.0,valid,Cl[Si](Cl)(c1ccccc1)c1ccccc1,Cl[Si](Cl)(c1ccccc1)c1ccccc1,c1ccc([SiH2]c2ccccc2)cc1,0,,included_representative,M_1b374cc7757f91c0,train
2420,TOX5286,COCCOC,0.0,valid,COCCOC,COCCOC,__ACYCLIC__,0,,included_representative,M_ffa88e79e5e17aaa,train
2421,TOX5285,CCOCCOCC,0.0,valid,CCOCCOCC,CCOCCOCC,__ACYCLIC__,0,,included_representative,M_5f95b6cf2f6ff4eb,train
2422,TOX978,O=[N+]([O-])c1cccc2ccccc12,1.0,valid,O=[N+]([O-])c1cccc2ccccc12,O=[N+]([O-])c1cccc2ccccc12,c1ccc2ccccc2c1,0,,included_representative,M_4f5de104cbabf11f,test
2423,TOX13179,O=C(O)CCC(=O)C(=O)O,0.0,valid,O=C(O)CCC(=O)C(=O)O,O=C(O)CCC(=O)C(=O)O,__ACYCLIC__,0,,included_representative,M_359db12950fbcf4b,train
2424,TOX603,S=C([S-])NCCNC(=S)[S-],,valid,S=C(S)NCCNC(=S)S,S=C(S)NCCNC(=S)S,__ACYCLIC__,0,,missing_label,M_8b2f276bfde16085,train
2425,TOX602,O=C1NCCN1,,valid,O=C1NCCN1,O=C1NCCN1,O=C1NCCN1,0,,missing_label,,
2426,TOX977,C[N+](=O)[O-],0.0,valid,C[N+](=O)[O-],C[N+](=O)[O-],__ACYCLIC__,0,,included_representative,M_9dd6477011e170df,train
2427,TOX976,C[N+]([O-])(CCCl)CCCl,,valid,C[N+]([O-])(CCCl)CCCl,C[N+]([O-])(CCCl)CCCl,__ACYCLIC__,0,,missing_label,,
2428,TOX607,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,,valid,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,c1ccccc1,0,,missing_label,,
2429,TOX970,O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1,1.0,valid,O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1,O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_36fa2eafae00eae0,train
2430,TOX605,CCCCC(CC)CO,0.0,valid,CCCCC(CC)CO,CCCCC(CC)CO,__ACYCLIC__,0,,included_representative,M_69116bef4645b8d6,train
2431,TOX604,C1CC2OC2CC1C1CO1,0.0,valid,C1CC2OC2CC1C1CO1,C1CC2OC2CC1C1CO1,C1CC2OC2CC1C1CO1,0,,included_representative,M_59fcb8a7c5582560,calibration
2432,TOX12552,CC(C)N(C(=O)COc1nnc(C(F)(F)F)s1)c1ccc(F)cc1,0.0,valid,CC(C)N(C(=O)COc1nnc(C(F)(F)F)s1)c1ccc(F)cc1,CC(C)N(C(=O)COc1nnc(C(F)(F)F)s1)c1ccc(F)cc1,O=C(COc1nncs1)Nc1ccccc1,0,,included_representative,M_5ca0a5f4708a2d24,calibration
2433,TOX12553,CCN(Cc1c(F)cccc1Cl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],1.0,valid,CCN(Cc1c(F)cccc1Cl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],CCN(Cc1c(F)cccc1Cl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],c1ccc(CNc2ccccc2)cc1,0,,included_representative,M_32faf6e988603ffa,test
2434,TOX12550,Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1,,valid,Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1,Cc1nn(C)c(Oc2ccccc2)c1C=NOCc1ccc(C(=O)OC(C)(C)C)cc1,C(=NOCc1ccccc1)c1cn[nH]c1Oc1ccccc1,0,,missing_label,,
2435,TOX12551,O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl,,valid,O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl,O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl,c1ccc(Nc2ccccn2)cc1,0,,missing_label,,
2436,TOX12556,COC(=O)CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl,0.0,valid,COC(=O)CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl,COC(=O)CSc1cc(N=c2sc(=O)n3n2CCCC3)c(F)cc1Cl,O=c1sc(=Nc2ccccc2)n2n1CCCC2,0,,included_representative,M_25ade5f742e0f5b0,test
2437,TOX12554,CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl,,valid,CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl,CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl,O=C1C2=C(CCCC2)C(=O)N1c1ccccc1,0,,missing_label,,
2438,TOX12555,C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21,,valid,C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21,C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21,O=C1COc2ccc(N3C(=O)C4=C(CCCC4)C3=O)cc2N1,0,,missing_label,,
2439,TOX12558,CO/N=C(/C(=O)OC)c1ccccc1COc1ccccc1C,,valid,CO/N=C(/C(=O)OC)c1ccccc1COc1ccccc1C,CON=C(C(=O)OC)c1ccccc1COc1ccccc1C,c1ccc(COc2ccccc2)cc1,0,,missing_label,,
2440,TOX12559,CC1(C)[C@@H](/C=C(\Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1,1.0,valid,CC1(C)C(C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1/C=C(\Cl)C(F)(F)F,CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1,0,,included_representative,M_8c6ec5f1da4ce648,train
2441,TOX25464,CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12,,valid,CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12,CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12,c1ccc2c(c1)ccc1ccccc12,0,,missing_label,,
2442,TOX25465,CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](N)[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)O[C@@H]2[C@@H]1O,0.0,valid,CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](N)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)O[C@@H]2[C@@H]1O,CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N)CC(N)C(O)C3O)OC2C1O,C1CCC(OC2CCC3OC(OC4CCCCO4)CCC3O2)CC1,0,,included_representative,M_e216d534ae09d475,calibration
2443,TOX25466,CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,0.0,valid,CCOC(=O)OC(C)OC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)[C@H]2SC1(C)C,CCOC(=O)OC(C)OC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C,O=C(Cc1ccccc1)NC1C(=O)N2CCSC12,0,,included_representative,M_201be81635ba3c5e,calibration
2444,TOX25467,CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1,,multiple_carbon_fragments,,,,0,,missing_label,,
2445,TOX25460,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C,0.0,valid,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)C1C(=O)COC(=O)C(C)(C)C,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1C(=O)COC(=O)C(C)(C)C,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,0,,included_representative,M_263baed18128a500,test
2446,TOX25461,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1,0.0,valid,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1,c1ccccc1,0,,included_representative,M_835b43f302422d76,train
2447,TOX25462,Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1,1.0,valid,Cc1cc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)no1,Cc1cc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)no1,O=C(Nc1ccon1)C1NS(=O)(=O)c2ccccc2C1=O,0,,included_representative,M_7dbbe26775fdf132,calibration
2448,TOX25463,CCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O,0.0,valid,CCC(=O)O[C@@H]1CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,CCC(=O)OC1CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC)C(C)O3)C(N(C)C)C2O)C1OC,O=C1CCCC(OC2CCC(OC3CCCCO3)CO2)CCCCC=CC=CCCO1,0,,included_representative,M_53c1feb9b7f9fd09,train
2449,TOX25469,CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1,0.0,valid,CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1,CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1,O=C(c1ccccc1)c1cccs1,0,,included_representative,M_60ba7eed0ec6059c,calibration
2450,TOX25399,COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2,,valid,COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2,COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2,c1ccc2c(c1)Nc1ccccc1S2,0,,missing_label,,
2451,TOX9059,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,valid,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,__ACYCLIC__,0,,included_representative,M_0d510244c1dd7086,train
2452,TOX24796,C=CC(=O)O[Sn](CCCC)(CCCC)CCCC,1.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
2453,TOX5046,CCCCOCCOCCOCCCC,0.0,valid,CCCCOCCOCCOCCCC,CCCCOCCOCCOCCCC,__ACYCLIC__,0,,included_representative,M_f3497a77d675e5f0,train
2454,TOX1948,CNC(=O)Oc1ccccc1OC(C)C,0.0,valid,CNC(=O)Oc1ccccc1OC(C)C,CNC(=O)Oc1ccccc1OC(C)C,c1ccccc1,0,,included_representative,M_34996578c60a7fec,train
2455,TOX1949,C#CC(C)(C)O,,valid,C#CC(C)(C)O,C#CC(C)(C)O,__ACYCLIC__,0,,missing_label,,
2456,TOX1946,CCCCCCCCCCO,0.0,valid,CCCCCCCCCCO,CCCCCCCCCCO,__ACYCLIC__,0,,included_representative,M_2c0c08c87880ba6f,train
2457,TOX1947,CCCCCCCCCCCCCO,0.0,valid,CCCCCCCCCCCCCO,CCCCCCCCCCCCCO,__ACYCLIC__,0,,included_representative,M_2d4133366ac92aa1,train
2458,TOX1940,CCCCCCCCO,0.0,valid,CCCCCCCCO,CCCCCCCCO,__ACYCLIC__,0,,included_representative,M_6c1788a2fe69909d,train
2459,TOX1941,CCOCCOCCO,0.0,valid,CCOCCOCCO,CCOCCOCCO,__ACYCLIC__,0,,included_representative,M_b66ddca39c2f7d14,train
2460,TOX1943,CCCCCCCCCC(C)=O,0.0,valid,CCCCCCCCCC(C)=O,CCCCCCCCCC(C)=O,__ACYCLIC__,0,,included_representative,M_61fcff388789c5af,train
2461,TOX7728,CCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCC,,valid,CCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCC,CCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCC,__ACYCLIC__,0,,missing_label,,
2462,TOX7729,CC12CCCC=C1C(=O)OC2=O,0.0,valid,CC12CCCC=C1C(=O)OC2=O,CC12CCCC=C1C(=O)OC2=O,O=C1OC(=O)C2CCCC=C12,0,,included_representative,M_f0deb5834ecd047d,calibration
2463,TOX7721,CC(C)(c1ccccc1)c1ccc(Nc2ccc(C(C)(C)c3ccccc3)cc2)cc1,1.0,valid,CC(C)(c1ccccc1)c1ccc(Nc2ccc(C(C)(C)c3ccccc3)cc2)cc1,CC(C)(c1ccccc1)c1ccc(Nc2ccc(C(C)(C)c3ccccc3)cc2)cc1,c1ccc(Cc2ccc(Nc3ccc(Cc4ccccc4)cc3)cc2)cc1,0,,included_representative,M_b21738d234de6ef0,train
2464,TOX3618,O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,0.0,valid,O=c1c(CC[S+]([O-])c2ccccc2)c(O)n(-c2ccccc2)n1-c1ccccc1,O=c1c(CC[S+]([O-])c2ccccc2)c(O)n(-c2ccccc2)n1-c1ccccc1,O=c1c(CC[SH+]c2ccccc2)cn(-c2ccccc2)n1-c1ccccc1,0,,included_representative,M_41b97b54259d6c16,test
2465,TOX3616,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,0.0,valid,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,O=S(=O)(Nc1ccncn1)c1ccccc1,0,,included_representative,M_09ce5be2ffbd2558,calibration
2466,TOX3615,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,0.0,valid,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,O=S(=O)(Nc1nncs1)c1ccccc1,0,,included_representative,M_4300bc91f6339e23,calibration
2467,TOX3612,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,0.0,valid,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,O=S(=O)(Nc1ncccn1)c1ccccc1,0,,included_representative,M_feeaaaa2cd809c3e,calibration
2468,TOX3613,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,0.0,valid,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,O=S(=O)(Nc1ncccn1)c1ccccc1,0,,included_representative,M_58db0c299e1b154d,calibration
2469,TOX3611,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,0.0,valid,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,O=S(=O)(Nc1cccnn1)c1ccccc1,0,,included_representative,M_d9bbd88a32ae5d8d,test
2470,TOX4397,CC(=O)CC(=O)Nc1ccccc1,0.0,valid,CC(=O)CC(=O)Nc1ccccc1,CC(=O)CC(=O)Nc1ccccc1,c1ccccc1,0,,included_representative,M_37f163045c668330,train
2471,TOX4394,CC(=O)O,0.0,valid,CC(=O)O,CC(=O)O,__ACYCLIC__,0,,included_representative,M_b00014bedbaba3c9,train
2472,TOX4395,CC(=O)OC(C)=O,0.0,valid,CC(=O)OC(C)=O,CC(=O)OC(C)=O,__ACYCLIC__,0,,included_representative,M_b497de807147abcc,train
2473,TOX4392,CC(=O)Nc1ccc(C(=O)O)cc1,0.0,valid,CC(=O)Nc1ccc(C(=O)O)cc1,CC(=O)Nc1ccc(C(=O)O)cc1,c1ccccc1,0,,included_representative,M_a87ed5c2aa28ed23,train
2474,TOX4399,CC(=O)C(C)O,0.0,valid,CC(=O)C(C)O,CC(=O)C(C)O,__ACYCLIC__,0,,included_representative,M_ec50dc47a6095637,train
2475,TOX7620,COc1ccc(NC(C)=O)cc1N,0.0,valid,COc1ccc(NC(C)=O)cc1N,COc1ccc(NC(C)=O)cc1N,c1ccccc1,0,,included_representative,M_1c372aa2de5e139c,train
2476,TOX7625,CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)cc1,0.0,valid,CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)cc1,CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)cc1,c1ccccc1,0,,included_representative,M_e5c1345123d7bf03,train
2477,TOX7624,O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O,,valid,O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O,__ACYCLIC__,0,,missing_label,,
2478,TOX21396,CCC(C)S,0.0,valid,CCC(C)S,CCC(C)S,__ACYCLIC__,0,,included_representative,M_471d8bc4fabd3738,train
2479,TOX23709,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,0.0,valid,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,CC1=C2CC3C(CC=C4CC(O)CCC43C)C2CCC12OC1CC(C)CNC1C2C,C1=C2CC3C4CCCCC4=CCC3C2CCC12CC1NCCCC1O2,0,,included_representative,M_41c50a9f8598c83d,train
2480,TOX26285,O=C(CCN1CCC(c2ccccc2)C1)c1ccc2c(c1)OCCO2,0.0,valid,O=C(CCN1CCC(c2ccccc2)C1)c1ccc2c(c1)OCCO2,O=C(CCN1CCC(c2ccccc2)C1)c1ccc2c(c1)OCCO2,O=C(CCN1CCC(c2ccccc2)C1)c1ccc2c(c1)OCCO2,0,,included_representative,M_51d53b5ed57692b3,train
2481,TOX26284,O=[N+]([O-])c1ccc(O)c2ncccc12,1.0,valid,O=[N+]([O-])c1ccc(O)c2ncccc12,O=[N+]([O-])c1ccc(O)c2ncccc12,c1ccc2ncccc2c1,0,,included_representative,M_75ccce3bf8269a82,train
2482,TOX26287,Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1,0.0,valid,Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1,Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1,O=S(=O)(Nc1ccccc1)c1ccccc1,0,,included_representative,M_441d1507fd26524f,train
2483,TOX26286,CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,,valid,CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,O=S(=O)(Nc1nncs1)c1ccccc1,0,,missing_label,,
2484,TOX26281,Cc1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O,0.0,valid,Cc1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O,Cc1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O,c1ccc2c(Cn3ccnc3)c[nH]c2c1,0,,included_representative,M_e24a724dfd7dc901,train
2485,TOX26280,O=C(COc1ccc(Cl)cc1)OCCNC12CC3CC(CC(C3)C1)C2,0.0,valid,O=C(COc1ccc(Cl)cc1)OCCNC12CC3CC(CC(C3)C1)C2,O=C(COc1ccc(Cl)cc1)OCCNC12CC3CC(CC(C3)C1)C2,O=C(COc1ccccc1)OCCNC12CC3CC(CC(C3)C1)C2,0,,included_representative,M_c012ba313852d009,calibration
2486,TOX26283,CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1,,valid,CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1,CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1,O=C(c1ccccc1)C1CNCCC1c1ccccc1,0,,missing_label,,
2487,TOX26282,COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O,0.0,valid,COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O,COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O,c1ccc(C(COc2ncccn2)c2ccccc2)cc1,0,,included_representative,M_e2edf278e99f4a66,train
2488,TOX26289,CCOC(=O)c1c(C)n(C)c2ccc(O)cc12,1.0,valid,CCOC(=O)c1c(C)n(C)c2ccc(O)cc12,CCOC(=O)c1c(C)n(C)c2ccc(O)cc12,c1ccc2[nH]ccc2c1,0,,included_representative,M_15a52ab23f9d0350,train
2489,TOX26288,CN1CCN(C(=O)C2CCCCC2)CC1,0.0,valid,CN1CCN(C(=O)C2CCCCC2)CC1,CN1CCN(C(=O)C2CCCCC2)CC1,O=C(C1CCCCC1)N1CCNCC1,0,,included_representative,M_32c48ffc5c788a2a,calibration
2490,TOX5447,ICCc1ccccc1,0.0,valid,ICCc1ccccc1,ICCc1ccccc1,c1ccccc1,0,,included_representative,M_411727fab1a1f4fc,train
2491,TOX5440,NCCCNCCCN,,valid,NCCCNCCCN,NCCCNCCCN,__ACYCLIC__,0,,missing_label,,
2492,TOX5449,O=[N+]([O-])c1cccc(I)c1,0.0,valid,O=[N+]([O-])c1cccc(I)c1,O=[N+]([O-])c1cccc(I)c1,c1ccccc1,0,,included_representative,M_d002f7fbe74ce2df,train
2493,TOX6935,CCCCCCCCCCCCCCCCCCO,0.0,valid,CCCCCCCCCCCCCCCCCCO,CCCCCCCCCCCCCCCCCCO,__ACYCLIC__,0,,included_representative,M_b4e816ad97e6757a,train
2494,TOX6932,C=CCCCCCCCCCCCCCCCC,,valid,C=CCCCCCCCCCCCCCCCC,C=CCCCCCCCCCCCCCCCC,__ACYCLIC__,0,,missing_label,,
2495,TOX6933,CCCCCCCC/C=C\CCCCCCCCN,,valid,CCCCCCCC/C=C\CCCCCCCCN,CCCCCCCCC=CCCCCCCCCN,__ACYCLIC__,0,,missing_label,,
2496,TOX24689,COc1ccc(NC(=O)CC(C)=O)cc1,0.0,valid,COc1ccc(NC(=O)CC(C)=O)cc1,COc1ccc(NC(=O)CC(C)=O)cc1,c1ccccc1,0,,included_representative,M_fec4c9b49f4765bf,train
2497,TOX9149,CCCCCCCCCCCCCCCC(=O)OC,0.0,valid,CCCCCCCCCCCCCCCC(=O)OC,CCCCCCCCCCCCCCCC(=O)OC,__ACYCLIC__,0,,included_representative,M_8c1d68aa724f0e03,train
2498,TOX9145,COC(=O)CC(=O)OC,0.0,valid,COC(=O)CC(=O)OC,COC(=O)CC(=O)OC,__ACYCLIC__,0,,included_representative,M_61dfc3dbd78e8910,train
2499,TOX9146,CN1CCOCC1,0.0,valid,CN1CCOCC1,CN1CCOCC1,C1COCCN1,0,,included_representative,M_21a5e7cbdf82178c,train
2500,TOX9143,CCCC(C)C,0.0,valid,CCCC(C)C,CCCC(C)C,__ACYCLIC__,0,,included_representative,M_0d65ca26ef2742a2,train
2501,TOX5709,[Ni+2].c1cc[cH-]c1.c1cc[cH-]c1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
2502,TOX14042,CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC,1.0,valid,CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC,CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC,__ACYCLIC__,0,,included_representative,M_286e7f5a3b95a2ac,train
2503,TOX11566,Cc1cccc(C)c1NC(=O)C1CCCCN1C,0.0,valid,Cc1cccc(C)c1NC(=O)C1CCCCN1C,Cc1cccc(C)c1NC(=O)C1CCCCN1C,O=C(Nc1ccccc1)C1CCCCN1,0,,included_representative,M_960304790e2ff801,calibration
2504,TOX26861,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,0.0,valid,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,CN1CCCC1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,O=S(=O)(CCc1ccc2[nH]cc(CC3CCCN3)c2c1)c1ccccc1,0,,included_representative,M_1ebb7c541b659019,calibration
2505,TOX26863,O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O,0.0,valid,O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O,O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O,O=C(CC1CCCCN1)Cn1cnc2ccccc2c1=O,0,,included_representative,M_2da8e9fee2b318e1,test
2506,TOX26862,C/C(=C\c1csc(C)n1)C1C[C@@H]2O[C@]2(C)CCC[C@H](C)C(O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1,,valid,C/C(=C\c1csc(C)n1)C1C[C@@H]2O[C@]2(C)CCC[C@H](C)C(O)C(C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1,CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1,O=C1CCCCCCC2OC2CC(C=Cc2cscn2)OC(=O)CCC1,0,,missing_label,,
2507,TOX26865,Clc1cc(Cl)c(OCC#CI)cc1Cl,,valid,Clc1cc(Cl)c(OCC#CI)cc1Cl,Clc1cc(Cl)c(OCC#CI)cc1Cl,c1ccccc1,0,,missing_label,,
2508,TOX26864,N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,0.0,valid,N=C(N)NCCCC(NC(=O)C1CCCN1C(=O)C1CSSCCC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,N=C(N)NCCCC(NC(=O)C1CCCN1C(=O)C1CSSCCC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,O=C1CNC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)CCSSCC(C(=O)N2CCCC2)NC(=O)CN1,0,,included_representative,M_75663f2a0612c45e,calibration
2509,TOX26867,O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl,,valid,O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl,O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl,c1ccc(-c2cc[nH]c2)cc1,0,,missing_label,,
2510,TOX26866,CCCCC[C@@H](O)C1C(=O)OC(C)[C@H](O)C=CC=CC=CC=CC=C(C)C(O)C(O)C(O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O,0.0,valid,CCCCC[C@@H](O)C1C(=O)OC(C)[C@H](O)C=CC=CC=CC=CC=C(C)C(O)C(O)C(O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O,CCCCCC(O)C1C(=O)OC(C)C(O)C=CC=CC=CC=CC=C(C)C(O)C(O)C(O)CC(O)CC(O)CC(O)CC(O)CC1O,O=C1CCCCCCCCCCCCCCC=CC=CC=CC=CC=CCCO1,0,,included_representative,M_f65aad502759a5eb,calibration
2511,TOX26869,CNC(C)CCC=C(C)C,0.0,valid,CNC(C)CCC=C(C)C,CNC(C)CCC=C(C)C,__ACYCLIC__,0,,included_representative,M_7686082b4af04378,train
2512,TOX26868,NC(=S)NS(=O)(=O)c1ccc(N)cc1,0.0,valid,NC(=S)NS(=O)(=O)c1ccc(N)cc1,NC(=S)NS(=O)(=O)c1ccc(N)cc1,c1ccccc1,0,,included_representative,M_261fb8a0ae76f0b9,train
2513,TOX22151,COC(=O)/C=C/c1ccccc1,,valid,COC(=O)/C=C/c1ccccc1,COC(=O)C=Cc1ccccc1,c1ccccc1,0,,missing_label,,
2514,TOX22154,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,,valid,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,c1ccc(N=Nc2ccccc2)cc1,0,,missing_label,,
2515,TOX22157,CON(C)C(=O)Nc1ccc(Br)cc1,0.0,valid,CON(C)C(=O)Nc1ccc(Br)cc1,CON(C)C(=O)Nc1ccc(Br)cc1,c1ccccc1,0,,included_representative,M_30a1ece6ade3a1b9,train
2516,TOX21141,CO[C@H]1[C@H]([C@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)NC(=O)CCl)CO2,0.0,valid,CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C,COC1C(OC(=O)NC(=O)CCl)CCC2(CO2)C1C1(C)OC1CC=C(C)C,C1CCC2(CO2)C(C2CO2)C1,0,,included_representative,M_1e00905a96c5921b,test
2517,TOX3729,CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)[O-])c1I,0.0,valid,CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I,CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I,c1ccccc1,0,,included_representative,M_3bc75feb1a563f2f,train
2518,TOX20130,COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21,0.0,valid,COC(=O)C1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3,0,,included_representative,M_17feb51b8c4319d8,calibration
2519,TOX20134,CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32,,valid,CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)(C(=O)OC)C1)C32,c1ccc2c(c1)c1c3n2CCC2CCCN(CC1)C32,0,,missing_label,,
2520,TOX14300,CC(=NC#N)N(C)Cc1ccc(Cl)nc1,0.0,valid,CC(=NC#N)N(C)Cc1ccc(Cl)nc1,CC(=NC#N)N(C)Cc1ccc(Cl)nc1,c1ccncc1,0,,included_representative,M_a4f548f859cc61fd,train
2521,TOX14303,CCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl,1.0,valid,CCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl,CCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl,c1ccncc1,0,,included_representative,M_5d461062e9dc7c07,train
2522,TOX28869,C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1,,valid,C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1,C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1,c1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)ccc23)cc1,0,,missing_label,,
2523,TOX28868,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1,0.0,valid,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(C)=O)CC[C@@H]32)C1,CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)=O)CCC32)C1,C1=C2CCCCC2C2CCC3CCCC3C2C1,0,,included_representative,M_97445a41da98280e,test
2524,TOX28867,c1cnc2cc3c(cc2n1)C1CNCC3C1,0.0,valid,c1cnc2cc3c(cc2n1)C1CNCC3C1,c1cnc2cc3c(cc2n1)C1CNCC3C1,c1cnc2cc3c(cc2n1)C1CNCC3C1,0,,included_representative,M_9be2f5a699150e83,train
2525,TOX28865,Clc1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1,,valid,Clc1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1,Clc1ccc(C2CC3CCC2N3)cn1,c1cncc(C2CC3CCC2N3)c1,0,,missing_label,,
2526,TOX28864,CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1,0.0,valid,CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1,CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1,c1ccc(NC2CCN(CCc3cccs3)CC2)cc1,0,,included_representative,M_fa4d2fcff5f03b3b,train
2527,TOX28863,CCC(=O)N(c1ccccc1)C1CCN(Cc2cccs2)CC1,0.0,valid,CCC(=O)N(c1ccccc1)C1CCN(Cc2cccs2)CC1,CCC(=O)N(c1ccccc1)C1CCN(Cc2cccs2)CC1,c1ccc(NC2CCN(Cc3cccs3)CC2)cc1,0,,included_representative,M_67c7023ec5d70113,calibration
2528,TOX28861,CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2cccs2)CC1,0.0,valid,CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2cccs2)CC1,CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2cccs2)CC1,c1ccc(NC2CCN(CCc3cccs3)CC2)cc1,0,,included_representative,M_2a7890d297520dce,train
2529,TOX28860,CCC(=O)N(c1ccccc1)C1CCN(CC(O)c2ccccc2)CC1,0.0,valid,CCC(=O)N(c1ccccc1)C1CCN(CC(O)c2ccccc2)CC1,CCC(=O)N(c1ccccc1)C1CCN(CC(O)c2ccccc2)CC1,c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1,0,,included_representative,M_ea986e1a52aa3c43,train
2530,TOX1379,Nc1c(Cl)cc(Cl)cc1Cl,,valid,Nc1c(Cl)cc(Cl)cc1Cl,Nc1c(Cl)cc(Cl)cc1Cl,c1ccccc1,0,,missing_label,,
2531,TOX1378,O=C(O)C(Cl)(Cl)Cl,0.0,valid,O=C(O)C(Cl)(Cl)Cl,O=C(O)C(Cl)(Cl)Cl,__ACYCLIC__,0,,included_representative,M_caafd6ba967acba7,train
2532,TOX1377,FC(F)(Cl)C(F)(Cl)Cl,0.0,valid,FC(F)(Cl)C(F)(Cl)Cl,FC(F)(Cl)C(F)(Cl)Cl,__ACYCLIC__,0,,included_representative,M_e06eb8f41382c7cb,train
2533,TOX1375,CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,0.0,valid,CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,__ACYCLIC__,0,,included_representative,M_31d002540da748dc,train
2534,TOX1374,BrC(Br)Br,0.0,valid,BrC(Br)Br,BrC(Br)Br,__ACYCLIC__,0,,included_representative,M_d2d603908bf8f79f,train
2535,TOX1373,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,0.0,valid,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,c1ccc(-c2cnc3ncncc3n2)cc1,0,,included_representative,M_4b2ffeaa43dc1d8e,test
2536,TOX1372,Nc1ccc(Oc2ccc(N)c(N)c2)cc1,1.0,valid,Nc1ccc(Oc2ccc(N)c(N)c2)cc1,Nc1ccc(Oc2ccc(N)c(N)c2)cc1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_dabac680e3c3e0bc,train
2537,TOX1371,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0.0,valid,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CC=C5CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,CC1(C)OC2CC3C4CC=C5CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,O=C1C=CC2C(=CCC3C2CCC2C3CC3OCOC32)C1,0,,included_representative,M_8dd2a5329838e22e,test
2538,TOX17539,O=S1OC[C@@H]2[C@H](CO1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl,1.0,valid,O=S1OC[C@@H]2[C@H](CO1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl,O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,O=S1OCC2C3C=CC(C3)C2CO1,0,,included_representative,M_0f23f54d08d17636,calibration
2539,TOX4479,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,1.0,valid,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,c1ccccc1,0,,included_representative,M_8e2f524edad6afc4,train
2540,TOX4478,Cc1cc2nc(N)sc2cc1C,,valid,Cc1cc2nc(N)sc2cc1C,Cc1cc2nc(N)sc2cc1C,c1ccc2scnc2c1,0,,missing_label,,
2541,TOX4473,Nc1cc(Cl)ccc1O,,valid,Nc1cc(Cl)ccc1O,Nc1cc(Cl)ccc1O,c1ccccc1,0,,missing_label,,
2542,TOX4471,Nc1cc(Cl)c([N+](=O)[O-])cc1O,1.0,valid,Nc1cc(Cl)c([N+](=O)[O-])cc1O,Nc1cc(Cl)c([N+](=O)[O-])cc1O,c1ccccc1,0,,included_representative,M_4fc57077fcdbee2e,train
2543,TOX4470,Nc1nc2c(Cl)cccc2s1,1.0,valid,Nc1nc2c(Cl)cccc2s1,Nc1nc2c(Cl)cccc2s1,c1ccc2scnc2c1,0,,included_representative,M_7ec810bcd8db137c,test
2544,TOX1117,Cc1cc(=O)n(-c2ccccc2)n1C,0.0,valid,Cc1cc(=O)n(-c2ccccc2)n1C,Cc1cc(=O)n(-c2ccccc2)n1C,O=c1cc[nH]n1-c1ccccc1,0,,included_representative,M_5269648ef806c92a,train
2545,TOX1116,CCOc1ccc(NC(C)=O)cc1,0.0,valid,CCOc1ccc(NC(C)=O)cc1,CCOc1ccc(NC(C)=O)cc1,c1ccccc1,0,,included_representative,M_6c1443c8d080bfb7,train
2546,TOX4474,Nc1cc(Cl)cc(S(=O)(=O)O)c1O,0.0,valid,Nc1cc(Cl)cc(S(=O)(=O)O)c1O,Nc1cc(Cl)cc(S(=O)(=O)O)c1O,c1ccccc1,0,,included_representative,M_5af6c19dfe3e259d,train
2547,TOX2138,CC/C=C/CCO,0.0,valid,CC/C=C/CCO,CCC=CCCO,__ACYCLIC__,0,,included_representative,M_ed25ce7e6da3c1de,train
2548,TOX2130,O=Cc1ccc(Cl)cc1Cl,0.0,valid,O=Cc1ccc(Cl)cc1Cl,O=Cc1ccc(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_e3f27c013fafc791,train
2549,TOX2131,c1ccc(SSc2ccccc2)cc1,0.0,valid,c1ccc(SSc2ccccc2)cc1,c1ccc(SSc2ccccc2)cc1,c1ccc(SSc2ccccc2)cc1,0,,included_representative,M_2c72ff7c0cd6f670,train
2550,TOX2133,CCOC(=O)c1cccc(N)c1,0.0,valid,CCOC(=O)c1cccc(N)c1,CCOC(=O)c1cccc(N)c1,c1ccccc1,0,,included_representative,M_5745d329876f24d0,train
2551,TOX2137,CC/C=C\CCO,0.0,valid,CC/C=C\CCO,CCC=CCCO,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_ed25ce7e6da3c1de,train
2552,TOX13096,O=C(O)CNC(=O)c1ccc(CO)o1,0.0,valid,O=C(O)CNC(=O)c1ccc(CO)o1,O=C(O)CNC(=O)c1ccc(CO)o1,c1ccoc1,0,,included_representative,M_752cf7f7265a5684,calibration
2553,TOX24709,COc1ccc(OC)c(NC(=O)CC(C)=O)c1,,valid,COc1ccc(OC)c(NC(=O)CC(C)=O)c1,COc1ccc(OC)c(NC(=O)CC(C)=O)c1,c1ccccc1,0,,missing_label,,
2554,TOX3846,COP(=O)(NC(C)=O)SC,0.0,valid,COP(=O)(NC(C)=O)SC,COP(=O)(NC(C)=O)SC,__ACYCLIC__,0,,included_representative,M_dff88ef3fea36d74,train
2555,TOX3845,C1=Cc2cccc3cccc1c23,0.0,valid,C1=Cc2cccc3cccc1c23,C1=Cc2cccc3cccc1c23,C1=Cc2cccc3cccc1c23,0,,included_representative,M_3d75652aa444d947,test
2556,TOX24702,ON(Cc1ccccc1)Cc1ccccc1,0.0,valid,ON(Cc1ccccc1)Cc1ccccc1,ON(Cc1ccccc1)Cc1ccccc1,c1ccc(CNCc2ccccc2)cc1,0,,included_representative,M_392ec089ea262bcf,calibration
2557,TOX24703,N#Cc1ccc(Cl)cc1,0.0,valid,N#Cc1ccc(Cl)cc1,N#Cc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_503372df2622b0e7,train
2558,TOX24252,CC(C)CCCC(=O)O,0.0,valid,CC(C)CCCC(=O)O,CC(C)CCCC(=O)O,__ACYCLIC__,0,,included_representative,M_3f996376dd73f8ba,train
2559,TOX24701,COC(=O)c1ccccc1Cl,0.0,valid,COC(=O)c1ccccc1Cl,COC(=O)c1ccccc1Cl,c1ccccc1,0,,included_representative,M_6796278be08a4008,train
2560,TOX24706,NCCN1CCNC1=O,,valid,NCCN1CCNC1=O,NCCN1CCNC1=O,O=C1NCCN1,0,,missing_label,,
2561,TOX24704,CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(Br)c(O)c(Br)c1C,,valid,C=c1c(Br)c(O)c(Br)cc1=C(c1ccccc1S(=O)(=O)O)c1cc(Br)c(O)c(Br)c1C,C=c1c(Br)c(O)c(Br)cc1=C(c1ccccc1S(=O)(=O)O)c1cc(Br)c(O)c(Br)c1C,C=c1ccccc1=C(c1ccccc1)c1ccccc1,0,,missing_label,,
2562,TOX23952,CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1,1.0,valid,CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1,CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1,c1ccc(Oc2ccc3nc[nH]c3c2)cc1,0,,included_representative,M_5adfe035ea6094c6,train
2563,TOX23950,O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1,,valid,O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1,O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1,c1ccccc1,0,,missing_label,,
2564,TOX18818,COC(C)(C)CCCC(C)CC=O,,valid,COC(C)(C)CCCC(C)CC=O,COC(C)(C)CCCC(C)CC=O,__ACYCLIC__,0,,missing_label,,
2565,TOX18814,NC(=O)c1ccc(N)cc1,,valid,NC(=O)c1ccc(N)cc1,NC(=O)c1ccc(N)cc1,c1ccccc1,0,,missing_label,,
2566,TOX13896,ClP(Cl)(Cl)(Cl)Cl,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
2567,TOX13326,CCC(Cl)CC(Cl)C(Cl)C(Cl)C(Cl)C(C)Cl,0.0,valid,CCC(Cl)CC(Cl)C(Cl)C(Cl)C(Cl)C(C)Cl,CCC(Cl)CC(Cl)C(Cl)C(Cl)C(Cl)C(C)Cl,__ACYCLIC__,0,,included_representative,M_f1894dc95a510927,train
2568,TOX18810,C=C[Si](C)(C)O[Si](C)(C)C=C,0.0,valid,C=C[Si](C)(C)O[Si](C)(C)C=C,C=C[Si](C)(C)O[Si](C)(C)C=C,__ACYCLIC__,0,,included_representative,M_1d03828e7a747587,train
2569,TOX18813,NNC(=O)c1cccc(C(=O)NN)c1,,valid,NNC(=O)c1cccc(C(=O)NN)c1,NNC(=O)c1cccc(C(=O)NN)c1,c1ccccc1,0,,missing_label,,
2570,TOX28130,O=[N+]([O-])C=Cc1ccccc1,,valid,O=[N+]([O-])C=Cc1ccccc1,O=[N+]([O-])C=Cc1ccccc1,c1ccccc1,0,,missing_label,,
2571,TOX28132,COP(=O)(OC)O/C(=C\Cl)c1cc(Cl)c(Cl)cc1Cl,,valid,COP(=O)(OC)O/C(=C\Cl)c1cc(Cl)c(Cl)cc1Cl,COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,c1ccccc1,0,,missing_label,,
2572,TOX21910,CCOP(=O)(Sc1ccccc1)Sc1ccccc1,,valid,CCOP(=O)(Sc1ccccc1)Sc1ccccc1,CCOP(=O)(Sc1ccccc1)Sc1ccccc1,O=[PH](Sc1ccccc1)Sc1ccccc1,0,,missing_label,,
2573,TOX3265,CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21,0.0,valid,CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21,CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21,c1ccc2c(c1)Sc1ccccc1N2CCC1CCCCN1,0,,included_representative,M_34cefc25b1c91839,calibration
2574,TOX3262,c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2,,valid,c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2,c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2,c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2,0,,missing_label,M_2c973beee7710234,calibration
2575,TOX3261,CCCC(C)(COC(N)=O)COC(N)=O,0.0,valid,CCCC(C)(COC(N)=O)COC(N)=O,CCCC(C)(COC(N)=O)COC(N)=O,__ACYCLIC__,0,,included_representative,M_177a6fbf961102e7,train
2576,TOX3260,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO,0.0,valid,C[C@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)C3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO,CC1CC2C3CC=C4CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(O)C(=O)CO,O=C1C=CC2C(=CCC3C4CCCC4CC(=O)C23)C1,0,,included_representative,M_77bc7d526024a22e,train
2577,TOX3269,Cc1cc(C)cc(OCC2CNC(=O)O2)c1,0.0,valid,Cc1cc(C)cc(OCC2CNC(=O)O2)c1,Cc1cc(C)cc(OCC2CNC(=O)O2)c1,O=C1NCC(COc2ccccc2)O1,0,,included_representative,M_d849ad86f5427e0f,test
2578,TOX156,N#CSCc1ccccc1,0.0,valid,N#CSCc1ccccc1,N#CSCc1ccccc1,c1ccccc1,0,,included_representative,M_6c3ab219e6710605,train
2579,TOX13401,O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1,0.0,valid,O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1,O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1,O=C(OCCOC(=O)c1ccccc1)c1ccccc1,0,,included_representative,M_214a3bd6230d1f30,train
2580,TOX25079,O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ba+2],0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
2581,TOX25078,O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-],0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
2582,TOX25072,O=S(=O)(O)c1cc(Cl)c(Cl)cc1Cl,,valid,O=S(=O)(O)c1cc(Cl)c(Cl)cc1Cl,O=S(=O)(O)c1cc(Cl)c(Cl)cc1Cl,c1ccccc1,0,,missing_label,,
2583,TOX4896,CNC.O=C(O)COc1ccc(Cl)cc1Cl,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
2584,TOX2877,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,0.0,valid,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1,O=c1ncccn1C1CCCO1,0,,included_representative,M_5e34fd85e119e4a3,test
2585,TOX4890,Cc1ccc(C(C)(C)O)cc1,0.0,valid,Cc1ccc(C(C)(C)O)cc1,Cc1ccc(C(C)(C)O)cc1,c1ccccc1,0,,included_representative,M_9ef7f1a4d22c6f86,train
2586,TOX6729,CCCC(=O)OC(=O)CCC,0.0,valid,CCCC(=O)OC(=O)CCC,CCCC(=O)OC(=O)CCC,__ACYCLIC__,0,,included_representative,M_abfcbecbb5c031f4,train
2587,TOX6728,CC(C)=CCC/C(C)=C\CO,0.0,valid,CC(C)=CCC/C(C)=C\CO,CC(C)=CCCC(C)=CCO,__ACYCLIC__,0,,included_representative,M_f4c0d45892f48efe,train
2588,TOX5091,COc1cc(-c2ccc(N)c(OC)c2)ccc1N,1.0,valid,COc1cc(-c2ccc(N)c(OC)c2)ccc1N,COc1cc(-c2ccc(N)c(OC)c2)ccc1N,c1ccc(-c2ccccc2)cc1,0,,included_representative,M_be84e9d409557201,train
2589,TOX6725,CCCCCCC(O)CCCCCCCCCCC(=O)O,0.0,valid,CCCCCCC(O)CCCCCCCCCCC(=O)O,CCCCCCC(O)CCCCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_63b31de0cfdeb10a,train
2590,TOX6724,CCCCOC(=O)/C=C\C(=O)OCCCC,,valid,CCCCOC(=O)/C=C\C(=O)OCCCC,CCCCOC(=O)C=CC(=O)OCCCC,__ACYCLIC__,0,,missing_label,,
2591,TOX6727,CC(C)=CCC/C(C)=C/CO,0.0,valid,CC(C)=CCC/C(C)=C/CO,CC(C)=CCCC(C)=CCO,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_f4c0d45892f48efe,train
2592,TOX6726,CC(C)=CCCC(C)CCO,0.0,valid,CC(C)=CCCC(C)CCO,CC(C)=CCCC(C)CCO,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_a1f707f82387b083,train
2593,TOX15491,CCCCCCCC[N+](C)(C)CCCCCCCC,1.0,valid,CCCCCCCC[N+](C)(C)CCCCCCCC,CCCCCCCC[N+](C)(C)CCCCCCCC,__ACYCLIC__,0,,included_representative,M_6c4805b6e0acc44d,train
2594,TOX29378,CCCCON=O,0.0,valid,CCCCON=O,CCCCON=O,__ACYCLIC__,0,,included_representative,M_88cce189c3e069cb,train
2595,TOX20724,CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2.CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
2596,TOX26678,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12,0.0,valid,C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12,CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(CNS(N)(=O)=O)C3)C(C)C12,O=C1CC2CC(SC3CCNC3)=CN12,0,,included_representative,M_a30967897ae96f1a,train
2597,TOX29370,c1cnccn1,,valid,c1cnccn1,c1cnccn1,c1cnccn1,0,,missing_label,,
2598,TOX29371,C1CS1,0.0,valid,C1CS1,C1CS1,C1CS1,0,,included_representative,M_448a7831d7c3570a,test
2599,TOX29372,O=c1[nH]cnc2ccccc12,0.0,valid,O=c1[nH]cnc2ccccc12,O=c1[nH]cnc2ccccc12,O=c1[nH]cnc2ccccc12,0,,included_representative,M_99ebf5718e52240d,train
2600,TOX29373,O=C(C(=O)c1ccco1)c1ccco1,,valid,O=C(C(=O)c1ccco1)c1ccco1,O=C(C(=O)c1ccco1)c1ccco1,O=C(C(=O)c1ccco1)c1ccco1,0,,missing_label,,
2601,TOX26670,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,0.0,valid,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,c1ccc(CN2CCCCC2)cc1,0,,included_representative,M_0b4e08858c713951,calibration
2602,TOX29375,CNC[C@H](O)c1ccc(O)c(O)c1,0.0,valid,CNC[C@H](O)c1ccc(O)c(O)c1,CNCC(O)c1ccc(O)c(O)c1,c1ccccc1,0,,included_representative,M_6ece6cfff6e84a28,train
2603,TOX29376,O=c1cccccc1O,,valid,O=c1cccccc1O,O=c1cccccc1O,O=c1cccccc1,0,,missing_label,,
2604,TOX26673,N=C(N)NCCCC[C@@H]1NC(=O)CCSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O,0.0,valid,N=C(N)NCCCCC1NC(=O)CCSSCC(C(N)=O)NC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CC(=O)O)NC(=O)CNC1=O,N=C(N)NCCCCC1NC(=O)CCSSCC(C(N)=O)NC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CC(=O)O)NC(=O)CNC1=O,O=C1CCSSCCNC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC(=O)CN1,0,,included_representative,M_0183286e2e726f81,test
2605,TOX4270,CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1,1.0,valid,CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1,CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1,O=C(NCCOc1ccccc1)n1ccnc1,0,,included_representative,M_84222bbd1bb40907,calibration
2606,TOX4272,CSc1nc(NC(C)C)nc(NC(C)C)n1,0.0,valid,CSc1nc(NC(C)C)nc(NC(C)C)n1,CSc1nc(NC(C)C)nc(NC(C)C)n1,c1ncncn1,0,,included_representative,M_52a75ffda842da36,train
2607,TOX4274,CC(C)N(C(=O)CCl)c1ccccc1,0.0,valid,CC(C)N(C(=O)CCl)c1ccccc1,CC(C)N(C(=O)CCl)c1ccccc1,c1ccccc1,0,,included_representative,M_422b371b3d197765,train
2608,TOX804,N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,,valid,NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,c1ccccc1,0,,missing_label,,
2609,TOX20965,C[C@@]12C=CC[C@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@]3(C)[C@H]1CC2,1.0,valid,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12,CC12C=CCC1C1CCC3CC(=O)CCC3(C)C1CC2,O=C1CCC2C(CCC3C4CC=CC4CCC23)C1,0,,included_representative,M_c3556577a1bc6b58,test
2610,TOX26490,C=CCc1cc(OC)c(O)c(C(=O)NCCO)c1,0.0,valid,C=CCc1cc(OC)c(O)c(C(=O)NCCO)c1,C=CCc1cc(OC)c(O)c(C(=O)NCCO)c1,c1ccccc1,0,,included_representative,M_9403fe3032cddbf8,train
2611,TOX26491,Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1,0.0,valid,Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1,Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1,O=c1nc[nH]c2[nH]cnc12,0,,included_representative,M_ec1d02beab3677cf,test
2612,TOX26492,CCN(CC)CCNC(=O)C1C(C)=NC(/C=C2\C(=O)Nc3ccc(F)cc32)=C1C.O=C(O)CC(O)C(=O)O,,multiple_carbon_fragments,,,,0,,missing_label,,
2613,TOX26494,CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O,,multiple_carbon_fragments,,,,0,,missing_label,,
2614,TOX26495,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,0.0,valid,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,O=c1cc(NCCNCCCc2ccccc2)[nH]c(=O)[nH]1,0,,included_representative,M_f7aa8842c6738fb0,calibration
2615,TOX26497,CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O,1.0,valid,CCCCC(=O)OCC(=O)[C@]1(O)C=C2C(=O)c3c(c(O)c4c(OC)cccc4c3O)C(=O)C2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1,CCCCC(=O)OCC(=O)C1(O)C=C2C(=O)c3c(c(O)c4c(OC)cccc4c3O)C(=O)C2C(OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C1,O=C1C2=CCCC(OC3CCCCO3)C2C(=O)c2cc3ccccc3cc21,0,,included_representative,M_2be31c9980d057fb,test
2616,TOX26498,O=C(CS(=O)C(c1ccccc1)c1ccccc1)NO,0.0,valid,[O-][S+](CC(O)=NO)C(c1ccccc1)c1ccccc1,[O-][S+](CC(O)=NO)C(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_f056e4577bfee528,calibration
2617,TOX26499,CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1Cl,,valid,CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1Cl,CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1Cl,O=c1ccc2ccccc2o1,0,,missing_label,,
2618,TOX10773,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O,,valid,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)C(C)=CC=CC(C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,O=C1C=CC=CCCCCCCCCC=COC2Oc3ccc4cc(c5c(c4c3C2=O)=NC2(CCNCC2)N=5)N1,0,,missing_label,,
2619,TOX10777,Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,1.0,valid,Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C,Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C,O=C(NC(CCN1CCC2CCCCC2C1)CSc1ccccc1)c1ccccc1,0,,included_representative,M_3ab5bc5d64137b79,test
2620,TOX27126,CCOC(=O)c1ccccc1OC,0.0,valid,CCOC(=O)c1ccccc1OC,CCOC(=O)c1ccccc1OC,c1ccccc1,0,,included_representative,M_bff51b8caba739b3,train
2621,TOX27124,CCCCCCCOC(C)=O,0.0,valid,CCCCCCCOC(C)=O,CCCCCCCOC(C)=O,__ACYCLIC__,0,,included_representative,M_d239c03806a385bb,train
2622,TOX31559,CC(C)C(=O)Nc1cccc(C2CN3CCSC3=N2)c1,,valid,CC(C)C(=O)Nc1cccc(C2CN3CCSC3=N2)c1,CC(C)C(=O)Nc1cccc(C2CN3CCSC3=N2)c1,c1ccc(C2CN3CCSC3=N2)cc1,0,,missing_label,,
2623,TOX29090,CCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,,multiple_carbon_fragments,,,,0,,missing_label,,
2624,TOX4640,Brc1ccc(-c2ccccc2)cc1,0.0,valid,Brc1ccc(-c2ccccc2)cc1,Brc1ccc(-c2ccccc2)cc1,c1ccc(-c2ccccc2)cc1,0,,included_representative,M_a5d3fb51f1b53cf2,train
2625,TOX4641,OCC(CBr)(CBr)CBr,0.0,valid,OCC(CBr)(CBr)CBr,OCC(CBr)(CBr)CBr,__ACYCLIC__,0,,included_representative,M_1e457c79c8dbfd77,train
2626,TOX4642,O=C(O)C(Cl)Br,,valid,O=C(O)C(Cl)Br,O=C(O)C(Cl)Br,__ACYCLIC__,0,,missing_label,,
2627,TOX4644,O=C(O)C(Cl)(Cl)Br,0.0,valid,O=C(O)C(Cl)(Cl)Br,O=C(O)C(Cl)(Cl)Br,__ACYCLIC__,0,,included_representative,M_2607ffab05a74a7a,train
2628,TOX4646,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],1.0,valid,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_6a36e26c4a35e628,train
2629,TOX29095,NC(CCC(=O)O)C(=O)O,0.0,valid,NC(CCC(=O)O)C(=O)O,NC(CCC(=O)O)C(=O)O,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_145337c1b569bacc,train
2630,TOX29323,CC[n+]1ccccc1,0.0,valid,CC[n+]1ccccc1,CC[n+]1ccccc1,c1cc[nH+]cc1,0,,included_representative,M_d146b0b0fcce1a0a,train
2631,TOX31460,Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(F)c2)o1,,valid,Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(F)c2)o1,Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(F)c2)o1,c1ccc(-c2ocnc2C2CCCCC2)cc1,0,,missing_label,,
2632,TOX31463,CC(C)C(=O)Nc1cccc(C(F)(F)F)c1,,valid,CC(C)C(=O)Nc1cccc(C(F)(F)F)c1,CC(C)C(=O)Nc1cccc(C(F)(F)F)c1,c1ccccc1,0,,missing_label,,
2633,TOX31462,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2,,valid,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2,O=C(Cc1ccc2c(c1)OCO2)c1sccc1S(=O)(=O)Nc1ccno1,0,,missing_label,,
2634,TOX31465,CCCCC(O)/C=C(C)/C=C/C=C/C(=O)N1CCCC1=O,,valid,CCCCC(O)/C=C(C)/C=C/C=C/C(=O)N1CCCC1=O,CCCCC(O)C=C(C)C=CC=CC(=O)N1CCCC1=O,O=C1CCCN1,0,,missing_label,,
2635,TOX29097,CCCC[n+]1ccccc1.F[B-](F)(F)F,0.0,valid,CCCC[n+]1ccccc1,CCCC[n+]1ccccc1,c1cc[nH+]cc1,1,,included_representative,M_a12c83b0c8ca07f8,train
2636,TOX31467,CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21,,valid,CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21,CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21,c1ccc(CCN2CCC(c3nc4ccccc4[nH]3)CC2)cc1,0,,missing_label,,
2637,TOX31466,CCC(=O)O[C@@H]1C=C2CCC3C(CCC4(C)C3CC[C@@H]4OC(=O)CC)C2CC1,,valid,CCC(=O)O[C@@H]1C=C2CCC3C(CCC4(C)C3CC[C@@H]4OC(=O)CC)C2CC1,CCC(=O)OC1C=C2CCC3C(CCC4(C)C(OC(=O)CC)CCC34)C2CC1,C1=C2CCC3C4CCCC4CCC3C2CCC1,0,,missing_label,,
2638,TOX31469,COc1cc2c(cc1OC)C(=O)CC2,,valid,COc1cc2c(cc1OC)C(=O)CC2,COc1cc2c(cc1OC)C(=O)CC2,O=C1CCc2ccccc21,0,,missing_label,,
2639,TOX31468,O=c1[nH]c2ccccc2n1C1CCNCC1,,valid,O=c1[nH]c2ccccc2n1C1CCNCC1,O=c1[nH]c2ccccc2n1C1CCNCC1,O=c1[nH]c2ccccc2n1C1CCNCC1,0,,missing_label,,
2640,TOX29096,OCCCCCCCl,0.0,valid,OCCCCCCCl,OCCCCCCCl,__ACYCLIC__,0,,included_representative,M_90b2f8cb22ae68f8,train
2641,TOX21619,COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C,0.0,valid,COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C,COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C,O=C(Cc1ccccc1)Nc1ccccc1,0,,included_representative,M_87d0c62cce205f55,calibration
2642,TOX31553,O=c1[nH]c2cc(Cl)ccc2n1C1CCNCC1,,valid,O=c1[nH]c2cc(Cl)ccc2n1C1CCNCC1,O=c1[nH]c2cc(Cl)ccc2n1C1CCNCC1,O=c1[nH]c2ccccc2n1C1CCNCC1,0,,missing_label,,
2643,TOX20635,c1ccc(-c2ccccn2)nc1,0.0,valid,c1ccc(-c2ccccn2)nc1,c1ccc(-c2ccccn2)nc1,c1ccc(-c2ccccn2)nc1,0,,included_representative,M_d1c762ad73b514e9,train
2644,TOX21613,Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1,0.0,valid,Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1,Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1,c1ccc(C2(Cn3cncn3)OCCO2)cc1,0,,included_representative,M_03100de6d731a329,calibration
2645,TOX21611,CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O,0.0,valid,CCCCCCCCCCCCCCCC(=O)OC[C@H](O)c1oc(O)c(O)c1O,CCCCCCCCCCCCCCCC(=O)OCC(O)c1oc(O)c(O)c1O,c1ccoc1,0,,included_representative,M_5b4113b6d7ccd721,calibration
2646,TOX21610,O=C[C@@H](O)[C@H](O)[C@H](O)CO,0.0,valid,O=C(C(O)CO)C(O)CO,O=C(C(O)CO)C(O)CO,__ACYCLIC__,0,,included_representative,M_1996bd2159b6bf9f,train
2647,TOX21617,O=C(Nc1cccc(Cl)c1)OCC#CCCl,1.0,valid,O=C(Nc1cccc(Cl)c1)OCC#CCCl,O=C(Nc1cccc(Cl)c1)OCC#CCCl,c1ccccc1,0,,included_representative,M_cb17cb07af09b213,train
2648,TOX21615,CSc1nc(N=[N+]=[N-])nc(NC(C)C)n1,0.0,valid,CSc1nc(N=[N+]=[N-])nc(NC(C)C)n1,CSc1nc(N=[N+]=[N-])nc(NC(C)C)n1,c1ncncn1,0,,included_representative,M_cc8f1d4f4224bb98,train
2649,TOX24137,CN1[C@H]2CC[C@@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2,0.0,valid,CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2,CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2,O=C(OC1CC2CCC(C1)N2)c1c[nH]c2ccccc12,0,,included_representative,M_8cd04f1814820c3a,calibration
2650,TOX24131,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,0.0,valid,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,O=S(=O)(Nc1ccnn1-c1ccccc1)c1ccccc1,0,,included_representative,M_61228d3f0429e8d3,train
2651,TOX24130,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,0.0,valid,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,O=S(=O)(Nc1ncccn1)c1ccccc1,0,,consistent_duplicate_collapsed,M_c9161eebdaae1f7e,calibration
2652,TOX24132,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1,0.0,valid,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1,O=c1ccn(-c2ccccc2)c2cc(N3CCNCC3)ccc12,0,,included_representative,M_b39b517a452b8b20,train
2653,TOX27725,c1ccc2c(c1)sc1ccccc12,0.0,valid,c1ccc2c(c1)sc1ccccc12,c1ccc2c(c1)sc1ccccc12,c1ccc2c(c1)sc1ccccc12,0,,included_representative,M_1c7e867465496ea2,calibration
2654,TOX27729,Oc1ccccc1F,0.0,valid,Oc1ccccc1F,Oc1ccccc1F,c1ccccc1,0,,included_representative,M_ed40b30eba977fcc,train
2655,TOX27728,Fc1ccccc1-c1ccccc1,0.0,valid,Fc1ccccc1-c1ccccc1,Fc1ccccc1-c1ccccc1,c1ccc(-c2ccccc2)cc1,0,,included_representative,M_87bd162088919811,train
2656,TOX5431,Oc1cccc(Nc2ccccc2)c1,1.0,valid,Oc1cccc(Nc2ccccc2)c1,Oc1cccc(Nc2ccccc2)c1,c1ccc(Nc2ccccc2)cc1,0,,included_representative,M_378c7ee32027c829,calibration
2657,TOX19336,C=CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O,,valid,C=CCC1=C(C)[C@@H](OC(=O)C2[C@@H](C=C(C)C)C2(C)C)CC1=O,C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,O=C1C=CC(OC(=O)C2CC2)C1,0,,missing_label,,
2658,TOX1584,CC(C)=CC(=O)C=C(C)C,0.0,valid,CC(C)=CC(=O)C=C(C)C,CC(C)=CC(=O)C=C(C)C,__ACYCLIC__,0,,included_representative,M_eb5779912f82b1fe,train
2659,TOX1585,CC(C)(CCC(=O)O)C(=O)O,0.0,valid,CC(C)(CCC(=O)O)C(=O)O,CC(C)(CCC(=O)O)C(=O)O,__ACYCLIC__,0,,included_representative,M_187e3395a14e794a,train
2660,TOX1586,CC(=O)CCC=C(C)CCC=C(C)C,0.0,valid,CC(=O)CCC=C(C)CCC=C(C)C,CC(=O)CCC=C(C)CCC=C(C)C,__ACYCLIC__,0,,included_representative,M_3eb13d0fd342fc5a,train
2661,TOX1581,CC(C)(CC(=O)O)C(=O)O,0.0,valid,CC(C)(CC(=O)O)C(=O)O,CC(C)(CC(=O)O)C(=O)O,__ACYCLIC__,0,,included_representative,M_e61f68b5b5369df4,train
2662,TOX1583,CC(=O)C(C)=O,0.0,valid,CC(=O)C(C)=O,CC(=O)C(C)=O,__ACYCLIC__,0,,included_representative,M_5a3f30e5695955af,train
2663,TOX9353,CC(=O)C1=C(C)[C@@H]2C[C@]3(C1)[C@@H](CC[C@H]3C)C2(C)C,0.0,valid,CC(=O)C1=C(C)C2C[C@@]3(C1)[C@H](C)CC[C@H]3C2(C)C,CC(=O)C1=C(C)C2CC3(C1)C(C)CCC3C2(C)C,C1=CC2CC3CCCC3(C1)C2,0,,included_representative,M_d0049ec9e66366a9,calibration
2664,TOX9608,C=COCC(C)C,,valid,C=COCC(C)C,C=COCC(C)C,__ACYCLIC__,0,,missing_label,,
2665,TOX9607,C=C(C)C(=O)OCCOCCOCCOC(=O)C(=C)C,0.0,valid,C=C(C)C(=O)OCCOCCOCCOC(=O)C(=C)C,C=C(C)C(=O)OCCOCCOCCOC(=O)C(=C)C,__ACYCLIC__,0,,included_representative,M_0f62717144386598,train
2666,TOX9606,CC(C)=CC=O,0.0,valid,CC(C)=CC=O,CC(C)=CC=O,__ACYCLIC__,0,,included_representative,M_5da894edceace072,train
2667,TOX6125,CC(C)(C#N)C(C)(C)C#N,0.0,valid,CC(C)(C#N)C(C)(C)C#N,CC(C)(C#N)C(C)(C)C#N,__ACYCLIC__,0,,included_representative,M_ffe375fec19659d0,train
2668,TOX6124,CN(C)c1ccc(N(C)C)cc1,0.0,valid,CN(C)c1ccc(N(C)C)cc1,CN(C)c1ccc(N(C)C)cc1,c1ccccc1,0,,included_representative,M_2cde61c599272827,train
2669,TOX6122,CN(C)CCN(C)C,0.0,valid,CN(C)CCN(C)C,CN(C)CCN(C)C,__ACYCLIC__,0,,included_representative,M_ebf32f03310db85a,train
2670,TOX6120,Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N,,valid,Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N,Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N,c1ccc(-c2ccccc2)cc1,0,,missing_label,,
2671,TOX5117,CSSC,0.0,valid,CSSC,CSSC,__ACYCLIC__,0,,included_representative,M_7d8cb779f81792cb,train
2672,TOX5863,CCOc1ccccc1N,0.0,valid,CCOc1ccccc1N,CCOc1ccccc1N,c1ccccc1,0,,included_representative,M_250d4b366fa987c2,train
2673,TOX2727,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1=O,0.0,valid,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1=O,CC(C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C,O=C1C=C(C=CC=CC=CC=CC=CC=CC=CC=CC=CC2=CC(=O)CCC2)CCC1,0,,included_representative,M_35b09c3c6778a854,test
2674,TOX5114,CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1,,valid,CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1,CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1,c1ccc(Nc2ccccc2)cc1,0,,missing_label,,
2675,TOX2721,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O,1.0,valid,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O,C=C1CCCCC1=CC=C1CCCC2CCCC12,0,,included_representative,M_9b15889ecdeace63,calibration
2676,TOX5112,CC(C)C(C)C,,valid,CC(C)C(C)C,CC(C)C(C)C,__ACYCLIC__,0,,missing_label,,
2677,TOX5111,CCC(C)(C)C,,valid,CCC(C)(C)C,CCC(C)(C)C,__ACYCLIC__,0,,missing_label,,
2678,TOX2722,C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O,1.0,valid,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)(C)O)CC(O)CC1O,C=C1CCCCC1=CC=C1CCCC2CCCC12,0,,included_representative,M_3931af9991d2300d,calibration
2679,TOX1638,CC(Cl)(Cl)[N+](=O)[O-],0.0,valid,CC(Cl)(Cl)[N+](=O)[O-],CC(Cl)(Cl)[N+](=O)[O-],__ACYCLIC__,0,,included_representative,M_62f00ad5bc3cfe86,train
2680,TOX1639,CCCCCCCCC=O,0.0,valid,CCCCCCCCC=O,CCCCCCCCC=O,__ACYCLIC__,0,,included_representative,M_ce548cec318b463f,train
2681,TOX1636,CC(C)C(=O)O,0.0,valid,CC(C)C(=O)O,CC(C)C(=O)O,__ACYCLIC__,0,,included_representative,M_92a25739aebde477,train
2682,TOX1637,O=[N+]([O-])C(Br)Br,1.0,valid,[O-][N+](O)=C(Br)Br,[O-][N+](O)=C(Br)Br,__ACYCLIC__,0,,included_representative,M_3e91704d2187ede8,train
2683,TOX1634,CCC(C)C(C)=O,0.0,valid,CCC(C)C(C)=O,CCC(C)C(C)=O,__ACYCLIC__,0,,included_representative,M_4e206ed2fcb6be64,train
2684,TOX1635,CC(C)C=O,0.0,valid,CC(C)C=O,CC(C)C=O,__ACYCLIC__,0,,included_representative,M_2d110dfb367aaae9,train
2685,TOX1632,CC(CCC(=O)O)C(=O)O,0.0,valid,CC(CCC(=O)O)C(=O)O,CC(CCC(=O)O)C(=O)O,__ACYCLIC__,0,,included_representative,M_d626084134052fbe,train
2686,TOX1633,CCCC(C)C(=O)O,0.0,valid,CCCC(C)C(=O)O,CCCC(C)C(=O)O,__ACYCLIC__,0,,included_representative,M_e417c852c2af9ccf,train
2687,TOX1631,Cc1cc(N)no1,0.0,valid,Cc1cc(N)no1,Cc1cc(N)no1,c1cnoc1,0,,included_representative,M_7292938006b86fc7,calibration
2688,TOX25666,N=C(N)NN=Cc1c(Cl)cccc1Cl,,valid,N=C(N)NN=Cc1c(Cl)cccc1Cl,N=C(N)NN=Cc1c(Cl)cccc1Cl,c1ccccc1,0,,missing_label,,
2689,TOX25665,O=C(O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12,0.0,valid,O=C(O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12,O=C(O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12,O=c1c2ccccc2cnn1Cc1ccccc1,0,,included_representative,M_157dcfda37525340,train
2690,TOX25662,C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C,0.0,valid,C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C,C=CCN1CC(C)N(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)CC1C,c1ccc(C(c2ccccc2)N2CCNCC2)cc1,0,,included_representative,M_133edf03236d7f13,calibration
2691,TOX25663,CNCCCCOc1ccccc1Cc1ccccc1,,valid,CNCCCCOc1ccccc1Cc1ccccc1,CNCCCCOc1ccccc1Cc1ccccc1,c1ccc(Cc2ccccc2)cc1,0,,missing_label,,
2692,TOX25660,Cc1ccc2c(c1)c1c3n2CCNC3CCC1,,valid,Cc1ccc2c(c1)c1c3n2CCNC3CCC1,Cc1ccc2c(c1)c1c3n2CCNC3CCC1,c1ccc2c(c1)c1c3n2CCNC3CCC1,0,,missing_label,,
2693,TOX25661,CCN(CC)CCOc1ccc(Cc2ccccc2)cc1,,valid,CCN(CC)CCOc1ccc(Cc2ccccc2)cc1,CCN(CC)CCOc1ccc(Cc2ccccc2)cc1,c1ccc(Cc2ccccc2)cc1,0,,missing_label,,
2694,TOX25668,CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC,0.0,valid,CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC,CCN1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC,O=C(NCC1CCCN1)c1ccccc1,0,,included_representative,M_d6325e7e275bfa59,train
2695,TOX25669,CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1,1.0,valid,CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1,CCCCCCCCC=CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,c1ccccc1,0,,included_representative,M_4ff4f735fd12d0a9,train
2696,TOX2589,CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,0.0,valid,CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,O=C1CCC(c2ccccc2)C(=O)N1,0,,included_representative,M_d82e61fbf1b52b0a,calibration
2697,TOX2588,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,0.0,valid,Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1,c1ccc(NCc2cnc3ncncc3n2)cc1,0,,included_representative,M_d9bccb3adef0c34e,train
2698,TOX14518,CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1,1.0,valid,CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1,CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1,O=C(Nc1ccccc1)Oc1ccccc1,0,,included_representative,M_e8b4167c990e7eb6,train
2699,TOX2582,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl,0.0,valid,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl,O=C(NCC[NH2+]Cc1ccccc1)C(=O)NCC[NH2+]Cc1ccccc1,0,,included_representative,M_016af4d7ef2e7cfb,test
2700,TOX2585,NCCCNCCSP(=O)(O)O,,valid,NCCCNCCSP(=O)(O)O,NCCCNCCSP(=O)(O)O,__ACYCLIC__,0,,missing_label,,
2701,TOX2584,CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O,0.0,valid,CC1(C)S[C@@H]2C(/N=C/N3CCCCCC3)C(=O)N2C1C(=O)O,CC1(C)SC2C(N=CN3CCCCCC3)C(=O)N2C1C(=O)O,O=C1C(N=CN2CCCCCC2)C2SCCN12,0,,included_representative,M_653a3cf8dca0b0df,calibration
2702,TOX959,Cc1ccc([N+](=O)[O-])cc1N,0.0,valid,Cc1ccc([N+](=O)[O-])cc1N,Cc1ccc([N+](=O)[O-])cc1N,c1ccccc1,0,,included_representative,M_74d56b1413f23463,train
2703,TOX2586,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,0.0,valid,NCCC(O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O,C1CCC(OC2CCCC(OC3CCCCO3)C2)OC1,0,,included_representative,M_8fe1ba222cb187dc,calibration
2704,TOX24399,O=P(O)(O)c1ccccc1,0.0,valid,O=P(O)(O)c1ccccc1,O=P(O)(O)c1ccccc1,c1ccccc1,0,,included_representative,M_b5910a8082c87a13,train
2705,TOX24398,C(=C/C=N/c1ccccc1)\C=C\Nc1ccccc1,0.0,valid,C(=CCC=Nc1ccccc1)C=Nc1ccccc1,C(=CCC=Nc1ccccc1)C=Nc1ccccc1,C(=CCC=Nc1ccccc1)C=Nc1ccccc1,0,,included_representative,M_e373993c3b3a5644,train
2706,TOX28638,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1,,valid,C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1,CC12CCC(=O)CC1=CCC1C2CCC2(C)C(OC(=O)CCc3ccccc3)CCC12,O=C1CCC2C(=CCC3C2CCC2C(OC(=O)CCc4ccccc4)CCC23)C1,0,,missing_label,,
2707,TOX28639,CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0.0,valid,CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,CC(=O)OCC(=O)C1(O)C(OC(C)=O)CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC21C,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_c3fabc8c247b2e96,train
2708,TOX24391,CC(C)c1ccccc1O,0.0,valid,CC(C)c1ccccc1O,CC(C)c1ccccc1O,c1ccccc1,0,,included_representative,M_88c8ca062d057541,train
2709,TOX24390,CNC(=S)NN,0.0,valid,CNC(=S)NN,CNC(=S)NN,__ACYCLIC__,0,,included_representative,M_9fa80f743c99ff3e,train
2710,TOX24393,CC(=N\O)/C(C)=N/O,0.0,valid,CC(=NO)C(C)=NO,CC(=NO)C(C)=NO,__ACYCLIC__,0,,included_representative,M_519991175a3a41b4,train
2711,TOX24392,COc1ccc2ccccc2c1,0.0,valid,COc1ccc2ccccc2c1,COc1ccc2ccccc2c1,c1ccc2ccccc2c1,0,,included_representative,M_98afba486da20200,test
2712,TOX24395,CCCCCCCCCCCCBr,,valid,CCCCCCCCCCCCBr,CCCCCCCCCCCCBr,__ACYCLIC__,0,,missing_label,,
2713,TOX28637,CC(=O)N[C@@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO,0.0,valid,CC(=O)NC(C=O)[C@H](O)[C@H](O)[C@@H](O)CO,CC(=O)NC(C=O)C(O)C(O)C(O)CO,__ACYCLIC__,0,,included_representative,M_f059e726edbcf130,train
2714,TOX24397,O=S(=O)(O)C(F)(F)F,0.0,valid,O=S(=O)(O)C(F)(F)F,O=S(=O)(O)C(F)(F)F,__ACYCLIC__,0,,included_representative,M_bc26303cdcb2227a,train
2715,TOX24396,COCCOCCOCCOCCOC,0.0,valid,COCCOCCOCCOCCOC,COCCOCCOCCOCCOC,__ACYCLIC__,0,,included_representative,M_f34ee84c0d6e044f,train
2716,TOX25448,O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1,0.0,valid,O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1,O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1,c1ccc(Nc2ccccc2)cc1,0,,included_representative,M_c5e5008809fcdc4e,calibration
2717,TOX22498,c1ccc([Bi](c2ccccc2)c2ccccc2)cc1,,unsupported_parent_element,,,,0,,missing_label,,
2718,TOX25442,Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1,0.0,valid,Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1,Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1,c1ccc(CNC2CCCCC2)cc1,0,,included_representative,M_a09367acb2c00ca7,test
2719,TOX25443,CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,0.0,valid,CC(=O)OCC(=O)C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)C3C(=O)C[C@]12C,CC(=O)OCC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C,O=C1CC2CCCC2C2CCC3CCCCC3C12,0,,included_representative,M_6ff4991dfc7d4687,calibration
2720,TOX25440,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0.0,valid,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,c1ccc(SCSc2ccccc2)cc1,0,,included_representative,M_a6b999baee99cdbf,calibration
2721,TOX25441,CN1CCOC(c2ccccc2)c2ccccc2C1,0.0,valid,CN1CCOC(c2ccccc2)c2ccccc2C1,CN1CCOC(c2ccccc2)c2ccccc2C1,c1ccc(C2OCCNCc3ccccc32)cc1,0,,included_representative,M_7244aa45f5a19388,test
2722,TOX22490,CCO[Si](C)(OCC)OCC,0.0,valid,CCO[Si](C)(OCC)OCC,CCO[Si](C)(OCC)OCC,__ACYCLIC__,0,,included_representative,M_047cc7df05701da4,train
2723,TOX22491,CCCCC[Si](OCC)(OCC)OCC,,valid,CCCCC[Si](OCC)(OCC)OCC,CCCCC[Si](OCC)(OCC)OCC,__ACYCLIC__,0,,missing_label,,
2724,TOX25444,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC,0.0,valid,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC,c1ccsc1,0,,included_representative,M_4a623c6a9504c6c3,test
2725,TOX480,CC(=O)OC1CC(C)OC(C)O1,0.0,valid,CC(=O)OC1CC(C)OC(C)O1,CC(=O)OC1CC(C)OC(C)O1,C1COCOC1,0,,included_representative,M_8db1f1e53dc493bf,test
2726,TOX23829,COc1ccc(N)c(OC)c1,,valid,COc1ccc(N)c(OC)c1,COc1ccc(N)c(OC)c1,c1ccccc1,0,,missing_label,,
2727,TOX484,COc1cc(-c2ccc(N=C=O)c(OC)c2)ccc1N=C=O,0.0,valid,COc1cc(-c2ccc(N=C=O)c(OC)c2)ccc1N=C=O,COc1cc(-c2ccc(N=C=O)c(OC)c2)ccc1N=C=O,c1ccc(-c2ccccc2)cc1,0,,included_representative,M_e29ed150cfb9cd17,train
2728,TOX7297,O=C(O)CCCCCCCCCCC(=O)O,0.0,valid,O=C(O)CCCCCCCCCCC(=O)O,O=C(O)CCCCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_cf5e910417a820c4,train
2729,TOX7294,CCC(C)NC(N)=O,0.0,valid,CCC(C)NC(N)=O,CCC(C)NC(N)=O,__ACYCLIC__,0,,included_representative,M_29f1ad29bc72bbdc,train
2730,TOX7295,CCSCCCl,0.0,valid,CCSCCCl,CCSCCCl,__ACYCLIC__,0,,included_representative,M_cb16645a4cf5a10d,train
2731,TOX7292,CCCC[Sn](Cl)(Cl)CCCC,1.0,unsupported_parent_element,,,,0,,unsupported_parent_element,,
2732,TOX7293,C=C(C)C(=O)OCC(CC)CCCC,,valid,C=C(C)C(=O)OCC(CC)CCCC,C=C(C)C(=O)OCC(CC)CCCC,__ACYCLIC__,0,,missing_label,,
2733,TOX7291,CO[Si](OC)(OC)OC,0.0,valid,CO[Si](OC)(OC)OC,CO[Si](OC)(OC)OC,__ACYCLIC__,0,,included_representative,M_a4975d7d834bcaf5,train
2734,TOX1127,CC(COc1ccccc1)N(CCCl)Cc1ccccc1,1.0,valid,CC(COc1ccccc1)N(CCCl)Cc1ccccc1,CC(COc1ccccc1)N(CCCl)Cc1ccccc1,c1ccc(CNCCOc2ccccc2)cc1,0,,included_representative,M_dee14dabba28e3d7,train
2735,TOX3986,[C-]#N.[Cu+],0.0,valid,C#N,C#N,__ACYCLIC__,1,,included_representative,M_2e683ad43b0acced,train
2736,TOX3980,COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1,0.0,valid,COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1,COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1,O=C(Nc1ncncn1)NS(=O)(=O)c1ccccc1,0,,included_representative,M_7534b379cec5098a,test
2737,TOX3453,O=C1c2ccccc2C(=O)C1c1ccccc1,0.0,valid,O=C1c2ccccc2C(=O)C1c1ccccc1,O=C1c2ccccc2C(=O)C1c1ccccc1,O=C1c2ccccc2C(=O)C1c1ccccc1,0,,included_representative,M_ed7863ab24368932,train
2738,TOX1965,Clc1ccc(Cl)c(Cl)c1,0.0,valid,Clc1ccc(Cl)c(Cl)c1,Clc1ccc(Cl)c(Cl)c1,c1ccccc1,0,,included_representative,M_4fe0beb218e76d24,train
2739,TOX1962,OCCN(CCO)c1ccccc1,,valid,OCCN(CCO)c1ccccc1,OCCN(CCO)c1ccccc1,c1ccccc1,0,,missing_label,,
2740,TOX1961,O=C(c1ccccc1)c1ccccc1,0.0,valid,O=C(c1ccccc1)c1ccccc1,O=C(c1ccccc1)c1ccccc1,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_113660f6820aa150,test
2741,TOX1968,CCOc1cc(C=O)ccc1O,0.0,valid,CCOc1cc(C=O)ccc1O,CCOc1cc(C=O)ccc1O,c1ccccc1,0,,included_representative,M_cca7e3ccf2b90f7b,train
2742,TOX1969,COc1cc(C=O)ccc1O,0.0,valid,COc1cc(C=O)ccc1O,COc1cc(C=O)ccc1O,c1ccccc1,0,,included_representative,M_babad5ffdf214666,train
2743,TOX7749,CC(C)(C)C(=O)CCl,0.0,valid,CC(C)(C)C(=O)CCl,CC(C)(C)C(=O)CCl,__ACYCLIC__,0,,included_representative,M_10c7d9fb390a762e,train
2744,TOX3183,COC1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,0.0,valid,COC1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,O=C1CCCC(OC2CCC(OC3CCCCO3)CO2)CCCCC=CC=CCCO1,0,,included_representative,M_d165901222e7c8c9,train
2745,TOX3180,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,0.0,valid,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,O=c1[nH]ncn1-c1ccc(N2CCN(c3ccc(OCC4COC(Cn5cncn5)(c5ccccc5)O4)cc3)CC2)cc1,0,,included_representative,M_597c8b0ac30c75fc,calibration
2746,TOX3181,CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,,valid,CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=CC(C(=O)O1)[C@]34O)O2,CCC(C)C1OC2(CCC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2,O=C1OC2CC(CC=CC(OC3CCC(OC4CCCCO4)CO3)CC=CC=C3COC4CC=CC1C34)OC1(CCCCO1)C2,0,,missing_label,,
2747,TOX7740,CCCCC(CC)COP(=O)(O)O,,valid,CCCCC(CC)COP(=O)(O)O,CCCCC(CC)COP(=O)(O)O,__ACYCLIC__,0,,missing_label,,
2748,TOX3188,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0.0,valid,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,O=C(c1ccccc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0,,included_representative,M_da859f640a84a0de,train
2749,TOX7747,CCC(C)(C#N)/N=N/C(C)(C#N)CC,0.0,valid,CCC(C)(C#N)/N=N/C(C)(C#N)CC,CCC(C)(C#N)N=NC(C)(C#N)CC,__ACYCLIC__,0,,included_representative,M_adb36d48b1d73310,train
2750,TOX3678,CC(S)C(=O)NCC(=O)O,0.0,valid,CC(S)C(=O)NCC(=O)O,CC(S)C(=O)NCC(=O)O,__ACYCLIC__,0,,included_representative,M_0897cbfe48c5ef25,train
2751,TOX3679,Clc1ccc2nsnc2c1NC1=NCCN1,0.0,valid,Clc1ccc2nsnc2c1NC1=NCCN1,Clc1ccc2nsnc2c1NC1=NCCN1,c1cc(NC2=NCCN2)c2nsnc2c1,0,,included_representative,M_7437d2f84f728293,train
2752,TOX3670,O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,0.0,valid,O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,O=C(c1ccccc1)c1cccs1,0,,included_representative,M_b427a90a01a96fea,calibration
2753,TOX3672,COC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1,0.0,valid,COC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1,COC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1,c1csc(C(=C2CCC[NH2+]C2)c2cccs2)c1,0,,included_representative,M_2397f61dd9011d86,train
2754,TOX3673,O=C(CCCN1CCC(n2c(=S)[nH]c3ccccc32)CC1)c1ccc(F)cc1,0.0,valid,O=C(CCCN1CCC(n2c(=S)[nH]c3ccccc32)CC1)c1ccc(F)cc1,O=C(CCCN1CCC(n2c(=S)[nH]c3ccccc32)CC1)c1ccc(F)cc1,O=C(CCCN1CCC(n2c(=S)[nH]c3ccccc32)CC1)c1ccccc1,0,,included_representative,M_6bf825e76294f255,train
2755,TOX3674,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,0.0,valid,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1,c1nsnc1N1CCOCC1,0,,included_representative,M_17b70e9aafda8a5d,test
2756,TOX3676,CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,0.0,valid,CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,c1c[nH]cn1,0,,included_representative,M_d4adf7552f483d90,test
2757,TOX3677,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,,valid,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,c1ccc(CN2CCc3ccsc3C2)cc1,0,,missing_label,,
2758,TOX15001,C=CCCCCCCCCC(=O)O,0.0,valid,C=CCCCCCCCCC(=O)O,C=CCCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_0eed0fe475f2014b,train
2759,TOX224,O=C1CCCO1,0.0,valid,O=C1CCCO1,O=C1CCCO1,O=C1CCCO1,0,,included_representative,M_b2a02ad4ea5295cb,train
2760,TOX226,[Cd+2],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
2761,TOX221,CC(C)(C)c1ccc(O)cc1,1.0,valid,CC(C)(C)c1ccc(O)cc1,CC(C)(C)c1ccc(O)cc1,c1ccccc1,0,,included_representative,M_7305530b40195586,train
2762,TOX220,CC(C)(C)c1cc(O)ccc1O,1.0,valid,CC(C)(C)c1cc(O)ccc1O,CC(C)(C)c1cc(O)ccc1O,c1ccccc1,0,,included_representative,M_98bfb5eee7206555,train
2763,TOX223,CC1CC(=O)O1,0.0,valid,CC1CC(=O)O1,CC1CC(=O)O1,O=C1CCO1,0,,included_representative,M_ae64ef76dffd48a0,test
2764,TOX222,CCCCNC(N)=O,0.0,valid,CCCCNC(N)=O,CCCCNC(N)=O,__ACYCLIC__,0,,included_representative,M_3bfec76f7eb463ef,train
2765,TOX7604,CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,0.0,valid,CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_a275368e3a9424f0,test
2766,TOX7600,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c12,0.0,valid,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12,c1ccc2ccccc2c1,0,,included_representative,M_bf5b78ecd6540ef5,test
2767,TOX7603,N#CCN(CC#N)CCN(CC#N)CC#N,,valid,N#CCN(CC#N)CCN(CC#N)CC#N,N#CCN(CC#N)CCN(CC#N)CC#N,__ACYCLIC__,0,,missing_label,,
2768,TOX21370,CC(O)C(CO)C(C)O,0.0,valid,CC(O)C(CO)C(C)O,CC(O)C(CO)C(C)O,__ACYCLIC__,0,,included_representative,M_d5c11eea541daa0b,train
2769,TOX21371,COCCOCCOCCOCCOCCO,0.0,valid,COCCOCCOCCOCCOCCO,COCCOCCOCCOCCOCCO,__ACYCLIC__,0,,included_representative,M_db5274aeb43763c3,train
2770,TOX21372,O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1Cl,0.0,valid,O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1Cl,O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1Cl,c1ccccc1,0,,included_representative,M_22f59abcde84fdd2,train
2771,TOX21373,CCCCCC=CCC1CC(=O)OC1=O,,valid,CCCCCC=CCc1cc(O)oc1O,CCCCCC=CCc1cc(O)oc1O,c1ccoc1,0,,missing_label,,
2772,TOX21376,CCCCCCCCCCCCCN1CC(C)OC(C)C1,0.0,valid,CCCCCCCCCCCCCN1CC(C)OC(C)C1,CCCCCCCCCCCCCN1CC(C)OC(C)C1,C1COCCN1,0,,included_representative,M_1b6c0d73032904be,train
2773,TOX21379,COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,1.0,valid,COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,c1ccccc1,0,,included_representative,M_03c5f1943a551c59,train
2774,TOX29143,Clc1cc(Cl)nc(Cl)n1,0.0,valid,Clc1cc(Cl)nc(Cl)n1,Clc1cc(Cl)nc(Cl)n1,c1cncnc1,0,,included_representative,M_d81f7bb593f0f756,test
2775,TOX29142,C[n+]1ccn(CCO)c1.F[B-](F)(F)F,0.0,valid,C[n+]1ccn(CCO)c1,C[n+]1ccn(CCO)c1,c1c[nH+]c[nH]1,1,,included_representative,M_9f4b1d6f4d2415dc,test
2776,TOX29140,CC(CC(=O)Cl)CC(C)(C)C,0.0,valid,CC(CC(=O)Cl)CC(C)(C)C,CC(CC(=O)Cl)CC(C)(C)C,__ACYCLIC__,0,,included_representative,M_6ad388a0f56ec566,train
2777,TOX29147,CC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
2778,TOX29146,CCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,,multiple_carbon_fragments,,,,0,,missing_label,,
2779,TOX29337,CCCC[N+]1(C)CCCCC1,0.0,valid,CCCC[N+]1(C)CCCCC1,CCCC[N+]1(C)CCCCC1,C1CC[NH2+]CC1,0,,included_representative,M_cf70aac81bb9dd84,calibration
2780,TOX29144,CC[C@H](N)c1ccccc1,0.0,valid,CC[C@H](N)c1ccccc1,CCC(N)c1ccccc1,c1ccccc1,0,,included_representative,M_d7b619d359a7d9e0,train
2781,TOX29149,Clc1ccnc(Cl)n1,,valid,Clc1ccnc(Cl)n1,Clc1ccnc(Cl)n1,c1cncnc1,0,,missing_label,,
2782,TOX29148,CCCC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
2783,TOX15266,CC/C=C\CCCCCCCCCCOC(C)=O,0.0,valid,CC/C=C\CCCCCCCCCCOC(C)=O,CCC=CCCCCCCCCCCOC(C)=O,__ACYCLIC__,0,,included_representative,M_e3a0100d8851e9dd,train
2784,TOX8985,CC(C)(c1ccccc1)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1,0.0,valid,CC(C)(c1ccccc1)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1,CC(C)(c1ccccc1)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1,c1ccc(Cc2cc(Cc3ccccc3)cc(-n3nc4ccccc4n3)c2)cc1,0,,included_representative,M_529f515cd000ae9f,test
2785,TOX5307,CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC,1.0,valid,CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC,CCC=CCC=CCC=CCCCCCCCC(=O)OCC,__ACYCLIC__,0,,included_representative,M_197eeb0e6374ae47,train
2786,TOX29316,CC(=O)c1ccc2c(c1)Cc1ccccc1-2,,valid,CC(=O)c1ccc2c(c1)Cc1ccccc1-2,CC(=O)c1ccc2c(c1)Cc1ccccc1-2,c1ccc2c(c1)Cc1ccccc1-2,0,,missing_label,,
2787,TOX1215,NC(=O)c1cnccn1,0.0,valid,NC(=O)c1cnccn1,NC(=O)c1cnccn1,c1cnccn1,0,,included_representative,M_41bd4f603d4dd149,calibration
2788,TOX5301,CCCCC(CC)COCC1CO1,0.0,valid,CCCCC(CC)COCC1CO1,CCCCC(CC)COCC1CO1,C1CO1,0,,included_representative,M_66f6d573f9d13fb5,test
2789,TOX25636,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O,1.0,valid,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O,O=C1c2ccccc2C(=O)c2ccccc21,0,,included_representative,M_fb88a2b7e1eb1ed6,test
2790,TOX5930,CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O,1.0,valid,CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O,CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O,O=C1CC(=O)c2ccccc21,0,,included_representative,M_cca397c2f357fd58,train
2791,TOX5934,C=C(C)C(=O)OCC(C)O,0.0,valid,C=C(C)C(=O)OCC(C)O,C=C(C)C(=O)OCC(C)O,__ACYCLIC__,0,,included_representative,M_907a5d699de7ec0c,train
2792,TOX5939,CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,0.0,valid,CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,O=S1(=O)NCNc2ccccc21,0,,included_representative,M_998af888aecc9def,calibration
2793,TOX1938,CCCCCCCCBr,0.0,valid,CCCCCCCCBr,CCCCCCCCBr,__ACYCLIC__,0,,included_representative,M_bced412de85a67d8,train
2794,TOX6918,CCCCCCCCCCCCO,0.0,valid,CCCCCCCCCCCCO,CCCCCCCCCCCCO,__ACYCLIC__,0,,included_representative,M_644dce7ca85a1198,train
2795,TOX6914,C=CCCCCCCCCCC,0.0,valid,C=CCCCCCCCCCC,C=CCCCCCCCCCC,__ACYCLIC__,0,,included_representative,M_2a7c6b33f1132b2b,train
2796,TOX6915,CCCCCCCCCCCO,0.0,valid,CCCCCCCCCCCO,CCCCCCCCCCCO,__ACYCLIC__,0,,included_representative,M_afcd08cbdcc23f29,train
2797,TOX6912,COCCOCCOCCO,0.0,valid,COCCOCCOCCO,COCCOCCOCCO,__ACYCLIC__,0,,included_representative,M_86c7b9720a280912,train
2798,TOX6913,CCCCCCCCCCCC,0.0,valid,CCCCCCCCCCCC,CCCCCCCCCCCC,__ACYCLIC__,0,,included_representative,M_927795ebe6169f7b,train
2799,TOX4436,COc1cc(S(=O)(=O)[O-])c(C)cc1/N=N/c1c(O)ccc2cc(S(=O)(=O)[O-])ccc12,,valid,COc1cc(S(=O)(=O)O)c(C)cc1N=Nc1c(O)ccc2cc(S(=O)(=O)O)ccc12,COc1cc(S(=O)(=O)O)c(C)cc1N=Nc1c(O)ccc2cc(S(=O)(=O)O)ccc12,c1ccc(N=Nc2cccc3ccccc23)cc1,0,,missing_label,,
2800,TOX26807,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,,valid,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1,CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C,C(=CC=CC=CC=CC=CC1=CCCCC1)C=CC=CC=CC=CC1=CCCCC1,0,,missing_label,,
2801,TOX26806,CC(C)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0,valid,CC(C)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,CC(C)CCC(=O)OC1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_315e90653edd37e8,train
2802,TOX26805,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C,0.0,valid,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)C3=CC[C@@]21C,CC(=O)OCC(=O)C1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3=CCC21C,O=C1CCC2C(=CCC3C2=CCC2CCCC23)C1,0,,included_representative,M_e92fc1bf60276b90,calibration
2803,TOX26804,COc1ccc(-c2nc3cc(C4=NNC(=O)CC4C)ccc3[nH]2)cc1,,valid,COc1ccc(-c2nc3cc(C4=NNC(=O)CC4C)ccc3[nH]2)cc1,COc1ccc(-c2nc3cc(C4=NNC(=O)CC4C)ccc3[nH]2)cc1,O=C1CCC(c2ccc3[nH]c(-c4ccccc4)nc3c2)=NN1,0,,missing_label,,
2804,TOX26803,Nc1nc(=O)c(Br)c(-c2ccccc2)[nH]1,0.0,valid,Nc1nc(-c2ccccc2)c(Br)c(=O)[nH]1,Nc1nc(-c2ccccc2)c(Br)c(=O)[nH]1,O=c1cc(-c2ccccc2)nc[nH]1,0,,included_representative,M_ebb242f5752a92e5,train
2805,TOX26801,CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1,,valid,CN(c1nc(=O)cc[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1,CN(c1nc(=O)cc[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1,O=c1cc[nH]c(NC2CCN(c3nc4ccccc4n3Cc3ccccc3)CC2)n1,0,,missing_label,,
2806,TOX26808,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@@]312,,valid,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132,CC12CCC(O)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CC3OC312,O=c1ccc(C2CC3OC34C2CCC2C3CCCCC3CCC24)co1,0,,missing_label,,
2807,TOX22137,Cc1oc(C)c(C(=O)Nc2ccccc2)c1C,1.0,valid,Cc1oc(C)c(C(=O)Nc2ccccc2)c1C,Cc1oc(C)c(C(=O)Nc2ccccc2)c1C,O=C(Nc1ccccc1)c1ccoc1,0,,included_representative,M_eb20aa3b1b5980c5,train
2808,TOX22130,c1ccc([Hg]c2ccccc2)cc1,1.0,unsupported_parent_element,,,,0,,unsupported_parent_element,,
2809,TOX7534,C[N+](C)(C)CC(O)CCl,,valid,C[N+](C)(C)CC(O)CCl,C[N+](C)(C)CC(O)CCl,__ACYCLIC__,0,,missing_label,,
2810,TOX20404,CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1,,valid,CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O,C1=CCCCC1,0,,missing_label,M_cd3d5f9a84ef65b8,calibration
2811,TOX20154,C=C(C)C(=O)NCCCN(C)C,0.0,valid,C=C(C)C(=O)NCCCN(C)C,C=C(C)C(=O)NCCCN(C)C,__ACYCLIC__,0,,included_representative,M_b05331e03c94173c,train
2812,TOX20152,OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,0.0,valid,OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O,c1ccc(OC2CCCCO2)cc1,0,,included_representative,M_34922e4c1d9bd36b,calibration
2813,TOX20151,O=C(NCNC(=O)NC1C(=O)NC(=O)N1CO)NC1C(=O)NC(=O)N1CO,0.0,valid,O=C(NCNC(=O)Nc1c(O)[nH]c(=O)n1CO)Nc1c(O)[nH]c(=O)n1CO,O=C(NCNC(=O)Nc1c(O)[nH]c(=O)n1CO)Nc1c(O)[nH]c(=O)n1CO,O=C(NCNC(=O)Nc1c[nH]c(=O)[nH]1)Nc1c[nH]c(=O)[nH]1,0,,included_representative,M_5dbff185dbcd9e9b,train
2814,TOX7530,C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C,0.0,valid,C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C,C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C,__ACYCLIC__,0,,included_representative,M_c9e22f873b29391c,train
2815,TOX24892,O=P(Cl)(Oc1ccccc1)Oc1ccccc1,,valid,O=P(Cl)(Oc1ccccc1)Oc1ccccc1,O=P(Cl)(Oc1ccccc1)Oc1ccccc1,O=[PH](Oc1ccccc1)Oc1ccccc1,0,,missing_label,,
2816,TOX24893,CCCCCCCCC(CCCCCC)C(=O)O,,valid,CCCCCCCCC(CCCCCC)C(=O)O,CCCCCCCCC(CCCCCC)C(=O)O,__ACYCLIC__,0,,missing_label,,
2817,TOX24890,Oc1ccc(Cc2ccccc2O)cc1,1.0,valid,Oc1ccc(Cc2ccccc2O)cc1,Oc1ccc(Cc2ccccc2O)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_f01415f401ee5630,calibration
2818,TOX28846,CC[C@H](OC(C)=O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1,,valid,CC[C@H](OC(C)=O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1,CCC(OC(C)=O)C(CC(C)NC)(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,,missing_label,,
2819,TOX24896,CO[Si](CCCn1c(=O)n(CCC[Si](OC)(OC)OC)c(=O)n(CCC[Si](OC)(OC)OC)c1=O)(OC)OC,0.0,valid,CO[Si](CCCn1c(=O)n(CCC[Si](OC)(OC)OC)c(=O)n(CCC[Si](OC)(OC)OC)c1=O)(OC)OC,CO[Si](CCCn1c(=O)n(CCC[Si](OC)(OC)OC)c(=O)n(CCC[Si](OC)(OC)OC)c1=O)(OC)OC,O=c1[nH]c(=O)[nH]c(=O)[nH]1,0,,included_representative,M_617e5caf2bf0c751,test
2820,TOX24897,CCC(CO)CO,0.0,valid,CCC(CO)CO,CCC(CO)CO,__ACYCLIC__,0,,included_representative,M_c22ef2a944ed3172,train
2821,TOX24894,CC(CN)CC(C)(C)CCN,0.0,valid,CC(CN)CC(C)(C)CCN,CC(CN)CC(C)(C)CCN,__ACYCLIC__,0,,included_representative,M_a20b480c37f0ffab,train
2822,TOX24895,CC(C)(C)OC(=O)c1ccc(O)cc1,1.0,valid,CC(C)(C)OC(=O)c1ccc(O)cc1,CC(C)(C)OC(=O)c1ccc(O)cc1,c1ccccc1,0,,included_representative,M_b12740bfd05e5d2f,train
2823,TOX24898,C=Cc1ccc(OC(C)=O)cc1,0.0,valid,C=Cc1ccc(OC(C)=O)cc1,C=Cc1ccc(OC(C)=O)cc1,c1ccccc1,0,,included_representative,M_878b665bc7f2a429,train
2824,TOX24899,CC(C)CC(C)(N)C#N,0.0,valid,CC(C)CC(C)(N)C#N,CC(C)CC(C)(N)C#N,__ACYCLIC__,0,,included_representative,M_31d3a0c91bd26c8c,train
2825,TOX28849,CC(C)=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C.O=C(O)CCC(=O)O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
2826,TOX28848,CC(=O)OC1(c2ccccc2)CCN(CCc2ccccc2)CC1,0.0,valid,CC(=O)OC1(c2ccccc2)CCN(CCc2ccccc2)CC1,CC(=O)OC1(c2ccccc2)CCN(CCc2ccccc2)CC1,c1ccc(CCN2CCC(c3ccccc3)CC2)cc1,0,,included_representative,M_7c9bb188d65748c7,calibration
2827,TOX9201,O=S(=O)([O-])c1ccc2cc(O)ccc2c1,0.0,valid,O=S(=O)(O)c1ccc2cc(O)ccc2c1,O=S(=O)(O)c1ccc2cc(O)ccc2c1,c1ccc2ccccc2c1,0,,included_representative,M_1683aec6c372a8a0,test
2828,TOX9167,CNC(=S)[S-],0.0,valid,CNC(=S)S,CNC(=S)S,__ACYCLIC__,0,,included_representative,M_9123714666aa8855,train
2829,TOX9164,CC(C)COC(=O)CC(C(=O)OCC(C)C)S(=O)(=O)[O-],0.0,valid,CC(C)COC(=O)CC(C(=O)OCC(C)C)S(=O)(=O)O,CC(C)COC(=O)CC(C(=O)OCC(C)C)S(=O)(=O)O,__ACYCLIC__,0,,included_representative,M_fd3f61e29d74a641,train
2830,TOX9162,CC1(C)C(=O)N(Br)C(=O)N1Cl,,valid,CC1(C)C(=O)N(Br)C(=O)N1Cl,CC1(C)C(=O)N(Br)C(=O)N1Cl,O=C1CNC(=O)N1,0,,missing_label,,
2831,TOX9160,CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,0.0,valid,CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,__ACYCLIC__,0,,included_representative,M_5fd2a620ccd803dd,train
2832,TOX1351,[SnH2+2],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
2833,TOX4182,COCCO,,valid,COCCO,COCCO,__ACYCLIC__,0,,missing_label,,
2834,TOX1354,C1=CCC([Ti+2]C2=CC=CC2)=C1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
2835,TOX4185,COC(=O)Cl,0.0,valid,COC(=O)Cl,COC(=O)Cl,__ACYCLIC__,0,,included_representative,M_ed30eca69c4e2fc6,train
2836,TOX1356,CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,0.0,valid,CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,c1ccc2c(c1)CCCO2,0,,included_representative,M_5d2e600e43652e11,test
2837,TOX4455,CC(=O)Nc1ccc(N)cc1,0.0,valid,CC(=O)Nc1ccc(N)cc1,CC(=O)Nc1ccc(N)cc1,c1ccccc1,0,,included_representative,M_421b7b1fd88b1a0a,train
2838,TOX4454,CC(=O)Nc1cccc(N)c1,0.0,valid,CC(=O)Nc1cccc(N)c1,CC(=O)Nc1cccc(N)c1,c1ccccc1,0,,included_representative,M_6e42e53ddc122260,train
2839,TOX1139,Nc1cccc(N)c1,1.0,valid,Nc1cccc(N)c1,Nc1cccc(N)c1,c1ccccc1,0,,included_representative,M_169075cfd2c61e05,train
2840,TOX1136,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,1.0,valid,CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O,CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O,O=c1ccn(-c2ccccc2)n1-c1ccccc1,0,,included_representative,M_cacc96e825b1e465,calibration
2841,TOX1131,c1ccc(Nc2ccc3ccccc3c2)cc1,,valid,c1ccc(Nc2ccc3ccccc3c2)cc1,c1ccc(Nc2ccc3ccccc3c2)cc1,c1ccc(Nc2ccc3ccccc3c2)cc1,0,,missing_label,,
2842,TOX1130,CC1=NN(c2ccccc2)C(=O)C1,1.0,valid,Cc1cc(=O)n(-c2ccccc2)[nH]1,Cc1cc(=O)n(-c2ccccc2)[nH]1,O=c1cc[nH]n1-c1ccccc1,0,,included_representative,M_f276233f63c9ef12,train
2843,TOX4452,N=C(N)NC(=O)c1nc(Cl)c(N)nc1N,0.0,valid,N=C(N)NC(=O)c1nc(Cl)c(N)nc1N,N=C(N)NC(=O)c1nc(Cl)c(N)nc1N,c1cnccn1,0,,included_representative,M_8d18dca25de52dc1,calibration
2844,TOX1138,Nc1ccc(N)cc1,1.0,valid,Nc1ccc(N)cc1,Nc1ccc(N)cc1,c1ccccc1,0,,included_representative,M_61b1d7a5005fd192,train
2845,TOX9290,CC1=CC[C@H]2C[C@@H]1C2(C)C,0.0,valid,CC1=CC[C@H]2C[C@@H]1C2(C)C,CC1=CCC2CC1C2(C)C,C1=CC2CC(C1)C2,0,,included_representative,M_52efc7a5fff94e44,test
2846,TOX9298,CCCCCCCCCCCCOCCOS(=O)(=O)[O-],0.0,valid,CCCCCCCCCCCCOCCOS(=O)(=O)O,CCCCCCCCCCCCOCCOS(=O)(=O)O,__ACYCLIC__,0,,included_representative,M_2a7fc97aa1cc3e5d,train
2847,TOX9299,CCCCCCCCCCCCCCCCCCOCCO,0.0,valid,CCCCCCCCCCCCCCCCCCOCCO,CCCCCCCCCCCCCCCCCCOCCO,__ACYCLIC__,0,,included_representative,M_c6cb34bc0b448437,train
2848,TOX7198,CN1C(=O)c2ccccc2C1=O,0.0,valid,CN1C(=O)c2ccccc2C1=O,CN1C(=O)c2ccccc2C1=O,O=C1NC(=O)c2ccccc21,0,,included_representative,M_aa14813170bddfa5,test
2849,TOX7195,CCCCCCCCCCCCCCCC,0.0,valid,CCCCCCCCCCCCCCCC,CCCCCCCCCCCCCCCC,__ACYCLIC__,0,,included_representative,M_a0105e01d2acd079,train
2850,TOX7197,COC(=O)C(C)O,0.0,valid,COC(=O)C(C)O,COC(=O)C(C)O,__ACYCLIC__,0,,included_representative,M_c4cc9df065bf38a1,train
2851,TOX7191,C1=CCC=C1,0.0,valid,C1=CCC=C1,C1=CCC=C1,C1=CCC=C1,0,,included_representative,M_0d89d26eb184a993,test
2852,TOX3869,CCNc1nc(NC(C)C)nc(SC)n1,0.0,valid,CCNc1nc(NC(C)C)nc(SC)n1,CCNc1nc(NC(C)C)nc(SC)n1,c1ncncn1,0,,included_representative,M_8bdb3aea13a16023,train
2853,TOX3868,CC1(C)CNC(=NN=C(/C=C/c2ccc(C(F)(F)F)cc2)/C=C/c2ccc(C(F)(F)F)cc2)NC1,,valid,CC1(C)CN=C(NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc2ccc(C(F)(F)F)cc2)NC1,CC1(C)CN=C(NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc2ccc(C(F)(F)F)cc2)NC1,C(=Cc1ccccc1)C(C=Cc1ccccc1)=NNC1=NCCCN1,0,,missing_label,,
2854,TOX3864,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,,valid,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,O=C(Nc1ncncn1)NS(=O)(=O)c1ccccc1,0,,missing_label,,
2855,TOX24272,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2,0.0,valid,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CC2(CC1C(=O)O)SCCS2,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CC2(CC1C(=O)O)SCCS2,O=C(CNCCCc1ccccc1)N1CCC2(C1)SCCS2,0,,included_representative,M_265784a567212760,test
2856,TOX3862,CNC(=O)O/N=C/C(C)(C)S(C)(=O)=O,0.0,valid,CNC(=O)O/N=C/C(C)(C)S(C)(=O)=O,CNC(=O)ON=CC(C)(C)S(C)(=O)=O,__ACYCLIC__,0,,included_representative,M_3b2b2f380fb2085b,train
2857,TOX28157,O=C1OC[C@H](Cc2cccc(O)c2)[C@H]1Cc1cccc(O)c1,1.0,valid,O=C1OCC(Cc2cccc(O)c2)C1Cc1cccc(O)c1,O=C1OCC(Cc2cccc(O)c2)C1Cc1cccc(O)c1,O=C1OCC(Cc2ccccc2)C1Cc1ccccc1,0,,included_representative,M_eff75d97b2fa2ea7,test
2858,TOX28155,CC(C)(C)c1ccc(N)cc1,0.0,valid,CC(C)(C)c1ccc(N)cc1,CC(C)(C)c1ccc(N)cc1,c1ccccc1,0,,included_representative,M_58a62bd3cd0b84d9,train
2859,TOX28154,CCCc1ccc(N)cc1,0.0,valid,CCCc1ccc(N)cc1,CCCc1ccc(N)cc1,c1ccccc1,0,,included_representative,M_885ba167bc8bd05f,train
2860,TOX17186,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,1.0,valid,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,0,,included_representative,M_f401d6242488c5cc,test
2861,TOX28152,CCCCc1nc2cccnc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1,,valid,CCCCc1nc2cccnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,CCCCc1nc2cccnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,c1ccc(-c2nn[nH]n2)c(-c2ccc(Cn3cnc4cccnc43)cc2)c1,0,,missing_label,,
2862,TOX2592,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,,valid,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,O=C(c1ccccc1)c1coc2ccccc12,0,,missing_label,,
2863,TOX28159,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
2864,TOX28158,C=C1C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O,0.0,valid,C=C1C[C@H]2C3=CC(C)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O,C=C1CC2C3=CC(C)=C4CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O,C=C1CC2CCC3C(=CC=C4CC(=O)CCC43)C2C1,0,,included_representative,M_a258e97a10866383,test
2865,TOX27646,CC(C)COC(=O)C=Cc1ccccc1,0.0,valid,CC(C)COC(=O)C=Cc1ccccc1,CC(C)COC(=O)C=Cc1ccccc1,c1ccccc1,0,,included_representative,M_941cb6504f880395,train
2866,TOX27647,O=C(C=Cc1ccccc1)OCC=Cc1ccccc1,0.0,valid,O=C(C=Cc1ccccc1)OCC=Cc1ccccc1,O=C(C=Cc1ccccc1)OCC=Cc1ccccc1,O=C(C=Cc1ccccc1)OCC=Cc1ccccc1,0,,included_representative,M_15a104827911fd63,test
2867,TOX2113,C=CC(Cl)CCl,0.0,valid,C=CC(Cl)CCl,C=CC(Cl)CCl,__ACYCLIC__,0,,included_representative,M_c75ddd94b9c037b6,train
2868,TOX2446,Oc1ccccc1Cc1ccccc1O,1.0,valid,Oc1ccccc1Cc1ccccc1O,Oc1ccccc1Cc1ccccc1O,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_7fcfa01cc95af34d,calibration
2869,TOX2111,CCC(=O)Nc1ccc(Cl)c(Cl)c1,,valid,CCC(=O)Nc1ccc(Cl)c(Cl)c1,CCC(=O)Nc1ccc(Cl)c(Cl)c1,c1ccccc1,0,,missing_label,,
2870,TOX2117,NC12CC3CC(CC(C3)C1)C2,0.0,valid,NC12CC3CC(CC(C3)C1)C2,NC12CC3CC(CC(C3)C1)C2,C1C2CC3CC1CC(C2)C3,0,,included_representative,M_7a4d9c210824da57,train
2871,TOX2442,CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1,1.0,valid,CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1,CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_11e6a061f710e771,calibration
2872,TOX2448,CCc1cccc(C)c1N(C(=O)CCl)C(C)COC,0.0,valid,CCc1cccc(C)c1N(C(=O)CCl)C(C)COC,CCc1cccc(C)c1N(C(=O)CCl)C(C)COC,c1ccccc1,0,,included_representative,M_fafe3c57380cbc54,train
2873,TOX5329,Fc1ccccc1,0.0,valid,Fc1ccccc1,Fc1ccccc1,c1ccccc1,0,,included_representative,M_4bd512fa999bc6ee,train
2874,TOX27643,CC(O)C1CCCCC1,0.0,valid,CC(O)C1CCCCC1,CC(O)C1CCCCC1,C1CCCCC1,0,,included_representative,M_c621cb8cd26b6528,calibration
2875,TOX3240,CNC1(C)C2CCC(C2)C1(C)C,0.0,valid,CNC1(C)C2CCC(C2)C1(C)C,CNC1(C)C2CCC(C2)C1(C)C,C1CC2CCC1C2,0,,included_representative,M_361f19bc2deffca0,calibration
2876,TOX3243,Cc1cccc(Nc2ccccc2C(=O)O)c1C,,valid,Cc1cccc(Nc2ccccc2C(=O)O)c1C,Cc1cccc(Nc2ccccc2C(=O)O)c1C,c1ccc(Nc2ccccc2)cc1,0,,missing_label,,
2877,TOX3244,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.0,valid,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,CNCC(O)C(O)C(O)C(O)CO,__ACYCLIC__,0,,included_representative,M_f16e53f7f5276f42,train
2878,TOX3247,Cc1cc(O)c2ccccc2c1O,,valid,Cc1cc(O)c2ccccc2c1O,Cc1cc(O)c2ccccc2c1O,c1ccc2ccccc2c1,0,,missing_label,,
2879,TOX12690,COC(=O)N(C(=O)N1CO[C@@]2(C(=O)OC)Cc3cc(Cl)ccc3C2=N1)c1ccc(OC(F)(F)F)cc1,1.0,valid,COC(=O)N(C(=O)N1CO[C@@]2(C(=O)OC)Cc3cc(Cl)ccc3C2=N1)c1ccc(OC(F)(F)F)cc1,COC(=O)N(C(=O)N1COC2(C(=O)OC)Cc3cc(Cl)ccc3C2=N1)c1ccc(OC(F)(F)F)cc1,O=C(Nc1ccccc1)N1COC2Cc3ccccc3C2=N1,0,,included_representative,M_d67aa1fc65f93b60,calibration
2880,TOX25053,C[N+](C)(C)CCCCCC[N+](C)(C)C,0.0,valid,C[N+](C)(C)CCCCCC[N+](C)(C)C,C[N+](C)(C)CCCCCC[N+](C)(C)C,__ACYCLIC__,0,,included_representative,M_2ffa0d63e872c692,train
2881,TOX28520,O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nncs3)CS[C@H]12,0.0,valid,O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12,O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CSC12,O=C(Cn1cnnn1)NC1C(=O)N2C=C(CSc3nncs3)CSC12,0,,included_representative,M_20c05924db1ebbcc,train
2882,TOX14729,COC(=O)C1(O)c2ccccc2-c2ccccc21,0.0,valid,COC(=O)C1(O)c2ccccc2-c2ccccc21,COC(=O)C1(O)c2ccccc2-c2ccccc21,c1ccc2c(c1)Cc1ccccc1-2,0,,included_representative,M_6d3e1ebbe2c4991b,test
2883,TOX28833,COc1ccc2c3c1O[C@H]1[C@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341,0.0,valid,COc1ccc2c3c1O[C@H]1[C@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341,COc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341,c1cc2c3c(c1)OC1CCCC4C(C2)NCCC314,0,,included_representative,M_80a20df5050ad5d6,train
2884,TOX14723,CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1,0.0,valid,CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1,CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1,O=C(c1ccccc1)c1cnoc1C1CC1,0,,included_representative,M_44fb490f182eac6d,test
2885,TOX14722,Cc1c(C(=O)c2cnn(C)c2O)ccc(S(C)(=O)=O)c1C1=NOCC1,0.0,valid,Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1C1=NOCC1,Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1C1=NOCC1,O=C(c1cccc(C2=NOCC2)c1)c1c[nH][nH]c1=O,0,,included_representative,M_7f8c287746e1a8d3,calibration
2886,TOX24808,CC(C)(C)c1ccc(CCC=O)cc1,0.0,valid,CC(C)(C)c1ccc(CCC=O)cc1,CC(C)(C)c1ccc(CCC=O)cc1,c1ccccc1,0,,included_representative,M_c69874c922b888ec,train
2887,TOX28524,CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0.0,valid,CCCCC(=O)OCC(=O)C1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C,CCCCC(=O)OCC(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,0,,included_representative,M_d7d9cb794ce1ca04,test
2888,TOX28525,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,0.0,valid,NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,O=C1CNC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)CCSSCC(C(=O)N2CCCC2)NC(=O)CN1,0,,included_representative,M_0a4037a01ddcd276,calibration
2889,TOX24805,C1CC(COCC2CO2)CCC1COCC1CO1,0.0,valid,C1CC(COCC2CO2)CCC1COCC1CO1,C1CC(COCC2CO2)CCC1COCC1CO1,C1CC(COCC2CO2)CCC1COCC1CO1,0,,included_representative,M_266bf72b0715d848,train
2890,TOX6740,COC(=O)CCCCCCCCC(=O)OC,,valid,COC(=O)CCCCCCCCC(=O)OC,COC(=O)CCCCCCCCC(=O)OC,__ACYCLIC__,0,,missing_label,,
2891,TOX12077,O=[Se]([O-])[O-],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
2892,TOX28839,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C,,valid,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C,CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C,c1ccc(CCc2ccccc2)cc1,0,,missing_label,,
2893,TOX24807,COC(=O)CCCCCCCC(=O)OC,0.0,valid,COC(=O)CCCCCCCC(=O)OC,COC(=O)CCCCCCCC(=O)OC,__ACYCLIC__,0,,included_representative,M_d35fdcb410222114,train
2894,TOX22315,CCOC(=S)[S-],0.0,valid,CCOC(=S)S,CCOC(=S)S,__ACYCLIC__,0,,included_representative,M_0f89be5e549ba9a6,train
2895,TOX24800,CCCCN(CCCC)C(=S)[S-],0.0,valid,CCCCN(CCCC)C(=S)S,CCCCN(CCCC)C(=S)S,__ACYCLIC__,0,,included_representative,M_5dab96db4da166ae,train
2896,TOX26120,O=C(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1,0.0,valid,O=C(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1,O=C(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1,O=C(CCCN1CCC(C(=O)c2ccccc2)CC1)c1ccccc1,0,,included_representative,M_6e66960e7147f5f8,test
2897,TOX26653,CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)[O-].CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)[O-],,multiple_carbon_fragments,,,,0,,missing_label,,
2898,TOX26122,O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1,0.0,valid,O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O,O=C(O)CCCC=CCC1C(O)CC(O)C1C=CC(O)COc1cccc(C(F)(F)F)c1,C(=CC1CCCC1)CCOc1ccccc1,0,,included_representative,M_557ea886ecf1b1e5,calibration
2899,TOX26651,COc1ccc(-c2cc(=S)ss2)cc1,,valid,COc1ccc(-c2cc(=S)ss2)cc1,COc1ccc(-c2cc(=S)ss2)cc1,S=c1cc(-c2ccccc2)ss1,0,,missing_label,,
2900,TOX26657,O=C1CCC(=O)N1CO,,valid,OCn1c(O)ccc1O,OCn1c(O)ccc1O,c1cc[nH]c1,0,,missing_label,,
2901,TOX26654,NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1,0.0,valid,NC(=O)C1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1,NC(=O)C1CC2(NC(=O)NC2=O)c2cc(F)ccc2O1,O=C1NC(=O)C2(CCOc3ccccc32)N1,0,,included_representative,M_ac3a9cb52deee10a,calibration
2902,TOX26127,COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1,,valid,COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1,COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1,O=C(c1ccccc1)c1cn(CCN2CCOCC2)c2ccccc12,0,,missing_label,,
2903,TOX29356,CCCCCCCCCCCCCCCCBr,0.0,valid,CCCCCCCCCCCCCCCCBr,CCCCCCCCCCCCCCCCBr,__ACYCLIC__,0,,included_representative,M_3b059c858bea8d4e,train
2904,TOX29357,CC1=C(C=O)C(C)(C)CC=C1,0.0,valid,CC1=C(C=O)C(C)(C)CC=C1,CC1=C(C=O)C(C)(C)CC=C1,C1=CCCC=C1,0,,included_representative,M_3c56e86638be8ba2,test
2905,TOX26658,CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC,1.0,valid,CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)C(C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC,CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC,O=C1CCC(OC2CCC(OC3CCC(OC4CCCc5cc6c(cc54)C(=O)c4ccccc4C6=O)OC3)OC2)OC1,0,,included_representative,M_07cbbcd1a6af6a8d,train
2906,TOX29355,CC(C)(C)C(=O)CC(=O)C(C)(C)C,0.0,valid,CC(C)(C)C(=O)CC(=O)C(C)(C)C,CC(C)(C)C(=O)CC(=O)C(C)(C)C,__ACYCLIC__,0,,included_representative,M_e919ae9fa8a81c11,train
2907,TOX29352,CCCCC/C(=C/c1ccccc1)CO,1.0,valid,CCCCC/C(=C/c1ccccc1)CO,CCCCCC(=Cc1ccccc1)CO,c1ccccc1,0,,included_representative,M_d5c64a03020f77e2,train
2908,TOX29350,CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-],1.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
2909,TOX29351,O=[N+]([O-])c1ccc(CBr)cc1,0.0,valid,O=[N+]([O-])c1ccc(CBr)cc1,O=[N+]([O-])c1ccc(CBr)cc1,c1ccccc1,0,,included_representative,M_c40482a59f2914b7,train
2910,TOX20980,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O,0.0,valid,CC(C)C[C@H](NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O,CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O,O=C(NCCc1ccccc1)c1cnccn1,0,,included_representative,M_78700451929bd304,test
2911,TOX4211,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12,0.0,valid,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12,c1ccc2ccccc2c1,0,,included_representative,M_bc5e1e0d91cdd822,test
2912,TOX4216,Clc1cccc(C(Cl)(Cl)Cl)n1,0.0,valid,Clc1cccc(C(Cl)(Cl)Cl)n1,Clc1cccc(C(Cl)(Cl)Cl)n1,c1ccncc1,0,,included_representative,M_e5090dcbe36f5610,train
2913,TOX28650,CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,0.0,valid,CC(C)Cc1ccc(C(C)C(=O)O)cc1,CC(C)Cc1ccc(C(C)C(=O)O)cc1,c1ccccc1,0,,conflicting_identity_labels,,
2914,TOX21347,CC(C)COC(=O)COc1ccc(Cl)cc1Cl,0.0,valid,CC(C)COC(=O)COc1ccc(Cl)cc1Cl,CC(C)COC(=O)COc1ccc(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_1cc6f26317f537ea,train
2915,TOX21346,CCOC(=O)COc1ccc(Cl)cc1Cl,,valid,CCOC(=O)COc1ccc(Cl)cc1Cl,CCOC(=O)COc1ccc(Cl)cc1Cl,c1ccccc1,0,,missing_label,,
2916,TOX24485,CCOC(=O)C=CC(=O)O,0.0,valid,CCOC(=O)C=CC(=O)O,CCOC(=O)C=CC(=O)O,__ACYCLIC__,0,,included_representative,M_cc792e85132d8ccd,train
2917,TOX28657,CCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21,1.0,valid,CCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21,CCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21,C(=CC=C1Nc2ccccc2S1)C=Cc1[nH+]c2ccccc2s1,0,,included_representative,M_b629cd8488475d12,train
2918,TOX17731,Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1,,valid,Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1,Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1,c1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc1,0,,missing_label,,
2919,TOX21580,N#CCNCC#N,0.0,valid,N#CCNCC#N,N#CCNCC#N,__ACYCLIC__,0,,included_representative,M_84a5651ee95c9492,train
2920,TOX27939,Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,1.0,valid,Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,c1ccc(C2(c3ccccc3)CCCCC2)cc1,0,,included_representative,M_14521e5f03da2a26,test
2921,TOX27291,Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cccnc1)C(=O)N3CC2,,valid,Nc1cc2c3c(c1)C(c1ccccc1)=NC(NC(=O)c1cccnc1)C(=O)N3CC2,Nc1cc2c3c(c1)C(c1ccccc1)=NC(NC(=O)c1cccnc1)C(=O)N3CC2,O=C(NC1N=C(c2ccccc2)c2cccc3c2N(CC3)C1=O)c1cccnc1,0,,missing_label,,
2922,TOX27290,CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CN(C)C)cc1C,,valid,CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CN(C)C)cc1C,CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CN(C)C)cc1C,c1ccc(Oc2ccccc2)cc1,0,,missing_label,,
2923,TOX27292,NCC1(Cc2noc(=O)[nH]2)CCCCC1,,valid,NCC1(Cc2nc(=O)o[nH]2)CCCCC1,NCC1(Cc2nc(=O)o[nH]2)CCCCC1,O=c1nc(CC2CCCCC2)[nH]o1,0,,missing_label,,
2924,TOX27295,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21,1.0,valid,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21,CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21,c1ccc(C2CCCc3ccccc32)cc1,0,,included_representative,M_c1a50b7feb8e11fb,test
2925,TOX27294,CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)ccc3F)cn12,,valid,CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)ccc3F)cn12,CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)ccc3F)cn12,c1ccc(-c2ncoc2-c2ccc3nncn3c2)cc1,0,,missing_label,,
2926,TOX27297,O=C(O)c1cccc(C[C@@H]2COc3ccc(OCc4nc5cc(F)ccc5s4)cc3[C@@H]2O)c1,,valid,O=C(O)c1cccc(C[C@@H]2COc3ccc(OCc4nc5cc(F)ccc5s4)cc3[C@@H]2O)c1,O=C(O)c1cccc(CC2COc3ccc(OCc4nc5cc(F)ccc5s4)cc3C2O)c1,c1ccc(CC2COc3ccc(OCc4nc5ccccc5s4)cc3C2)cc1,0,,missing_label,,
2927,TOX27296,O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21,0.0,valid,O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21,O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21,O=c1[nH]c2ccccc2c(=O)n1Cc1ccccc1,0,,included_representative,M_72e8b9a43023b99d,calibration
2928,TOX27299,CCOc1cccc([C@]2(N3CCN(c4ccccc4)CC3)CC[C@@H](C)CC2)c1,0.0,valid,CCOc1cccc([C@]2(N3CCN(c4ccccc4)CC3)CC[C@@H](C)CC2)c1,CCOc1cccc(C2(N3CCN(c4ccccc4)CC3)CCC(C)CC2)c1,c1ccc(N2CCN(C3(c4ccccc4)CCCCC3)CC2)cc1,0,,included_representative,M_4ec8f5b4edb89176,train
2929,TOX27529,CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-],0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
2930,TOX4661,Cc1ccc(Br)cc1,0.0,valid,Cc1ccc(Br)cc1,Cc1ccc(Br)cc1,c1ccccc1,0,,included_representative,M_6af69b5f20fc2939,train
2931,TOX4666,OCCCCO,0.0,valid,OCCCCO,OCCCCO,__ACYCLIC__,0,,included_representative,M_ed163ee7ba76b1e7,train
2932,TOX4667,C(CCOCC1CO1)COCC1CO1,0.0,valid,C(CCOCC1CO1)COCC1CO1,C(CCOCC1CO1)COCC1CO1,C(CCOCC1CO1)COCC1CO1,0,,included_representative,M_988da01a2e7ae6dd,test
2933,TOX4664,CCCC=NO,0.0,valid,CCCC=NO,CCCC=NO,__ACYCLIC__,0,,included_representative,M_c14b2f336ad439bb,train
2934,TOX31407,C/C(=N/NC(=O)c1ccncc1)C(=O)O,,valid,CC(=NNC(=O)c1ccncc1)C(=O)O,CC(=NNC(=O)c1ccncc1)C(=O)O,c1ccncc1,0,,missing_label,,
2935,TOX31406,COc1ccc2c(c1)CCCC2=O,,valid,COc1ccc2c(c1)CCCC2=O,COc1ccc2c(c1)CCCC2=O,O=C1CCCc2ccccc21,0,,missing_label,,
2936,TOX31405,O=C1CC2(CCCC2)CC(=O)N1,,valid,O=C1CC2(CCCC2)CC(=O)N1,O=C1CC2(CCCC2)CC(=O)N1,O=C1CC2(CCCC2)CC(=O)N1,0,,missing_label,,
2937,TOX31404,CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,,valid,CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,c1ccccc1,0,,missing_label,,
2938,TOX31403,C/C(=N\O)[C@@H](C)NCC(C)(C)CN[C@H](C)/C(C)=N/O,,valid,CC(=NO)[C@@H](C)NCC(C)(C)CN[C@H](C)C(C)=NO,CC(=NO)C(C)NCC(C)(C)CNC(C)C(C)=NO,__ACYCLIC__,0,,missing_label,,
2939,TOX31402,CCc1cc2cc(OC)c(OC)cc2c(Cc2ccccc2)n1,,valid,CCc1cc2cc(OC)c(OC)cc2c(Cc2ccccc2)n1,CCc1cc2cc(OC)c(OC)cc2c(Cc2ccccc2)n1,c1ccc(Cc2nccc3ccccc23)cc1,0,,missing_label,,
2940,TOX31401,CC[N+]1(CC)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,,valid,CC[N+]1(CC)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,CC[N+]1(CC)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,O=C(OC1CC[NH2+]C1)C(c1ccccc1)c1ccccc1,0,,missing_label,,
2941,TOX31400,COc1cc2c(cc1OC)CN(C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)O)[C@H](C(=O)O)C2,,valid,COc1cc2c(cc1OC)CN(C(=O)C(C)NC(CCc1ccccc1)C(=O)O)C(C(=O)O)C2,COc1cc2c(cc1OC)CN(C(=O)C(C)NC(CCc1ccccc1)C(=O)O)C(C(=O)O)C2,O=C(CNCCCc1ccccc1)N1CCc2ccccc2C1,0,,missing_label,,
2942,TOX27930,CC[S+](C)CC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,,multiple_carbon_fragments,,,,0,,missing_label,,
2943,TOX31409,CCOC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)OCC)cc(=O)c34)OC(=O)[C@@H](N)CCCCN)cccc2o1,,valid,CCOC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)OCC)cc(=O)c34)OC(=O)C(N)CCCCN)cccc2o1,CCOC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)OCC)cc(=O)c34)OC(=O)C(N)CCCCN)cccc2o1,O=c1ccoc2cccc(OCCCOc3cccc4occc(=O)c34)c12,0,,missing_label,,
2944,TOX27931,CCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,,multiple_carbon_fragments,,,,0,,missing_label,,
2945,TOX24379,Cl[Au](Cl)Cl,,no_carbon_parent,,,,0,,missing_label,,
2946,TOX21636,CC(=O)OC(C)c1ccccc1,0.0,valid,CC(=O)OC(C)c1ccccc1,CC(=O)OC(C)c1ccccc1,c1ccccc1,0,,included_representative,M_40fd215c8abe511d,train
2947,TOX21639,Cc1ccc(S(=O)(=O)[O-])c(C)c1,0.0,valid,Cc1ccc(S(=O)(=O)O)c(C)c1,Cc1ccc(S(=O)(=O)O)c(C)c1,c1ccccc1,0,,included_representative,M_b4cf53638906d785,train
2948,TOX21638,OCCCc1ccccc1,0.0,valid,OCCCc1ccccc1,OCCCc1ccccc1,c1ccccc1,0,,included_representative,M_22bf303dafd68346,train
2949,TOX27933,CCCCCCCCOC(=O)c1ccc(O)cc1,1.0,valid,CCCCCCCCOC(=O)c1ccc(O)cc1,CCCCCCCCOC(=O)c1ccc(O)cc1,c1ccccc1,0,,included_representative,M_89616c692d2fcdbc,train
2950,TOX28887,CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1,,valid,CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1,CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1,O=c1cc(-c2ccccc2)oc2c(C3CCNCC3)cccc12,0,,missing_label,,
2951,TOX29335,Cn1cnc2ncnc(N)c21,0.0,valid,Cn1cnc2ncnc(N)c21,Cn1cnc2ncnc(N)c21,c1ncc2[nH]cnc2n1,0,,included_representative,M_19460c3210cf8ad1,train
2952,TOX26104,NC(=O)n1c(O)c(C(=O)c2cccs2)c2cc(Cl)ccc21,1.0,valid,NC(=O)n1c(O)c(C(=O)c2cccs2)c2cc(Cl)ccc21,NC(=O)n1c(O)c(C(=O)c2cccs2)c2cc(Cl)ccc21,O=C(c1cccs1)c1c[nH]c2ccccc12,0,,included_representative,M_d2b84b096869004e,train
2953,TOX6108,NCCNCCNCCNCCN,,valid,NCCNCCNCCNCCN,NCCNCCNCCNCCN,__ACYCLIC__,0,,missing_label,,
2954,TOX9338,COc1ccc(Br)c(C)c1,0.0,valid,COc1ccc(Br)c(C)c1,COc1ccc(Br)c(C)c1,c1ccccc1,0,,included_representative,M_b84a4fa7aeea22b3,train
2955,TOX6101,Oc1c(Cl)c(Cl)cc(Cl)c1Cl,1.0,valid,Oc1c(Cl)c(Cl)cc(Cl)c1Cl,Oc1c(Cl)c(Cl)cc(Cl)c1Cl,c1ccccc1,0,,included_representative,M_ddd3c826aa8b17b0,train
2956,TOX29330,O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1,0.0,valid,O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1,c1ccccc1,0,,included_representative,M_ff4424fd1ab884d8,train
2957,TOX9331,CCCCCC1=CCCC1=O,0.0,valid,CCCCCC1=CCCC1=O,CCCCCC1=CCCC1=O,O=C1C=CCC1,0,,included_representative,M_94a50f76871a6fb3,calibration
2958,TOX6102,O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21,0.0,valid,O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21,O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21,O=C1OC(=O)c2ccccc21,0,,included_representative,M_e1fbfb15b5b4a53b,calibration
2959,TOX6107,C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,0.0,valid,C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,__ACYCLIC__,0,,included_representative,M_49adbad608b41dce,train
2960,TOX9626,O=C[O-],0.0,valid,O=CO,O=CO,__ACYCLIC__,0,,included_representative,M_a59673533f142702,train
2961,TOX5139,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,1.0,valid,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,c1ccccc1,0,,included_representative,M_3982491446ba7927,train
2962,TOX5138,CN(C)c1ccc(N=O)cc1,0.0,valid,CN(C)c1ccc(N=O)cc1,CN(C)c1ccc(N=O)cc1,c1ccccc1,0,,included_representative,M_9b872a79fad4eab7,train
2963,TOX29332,CC(C)(C)OC(=O)c1cccc(N)c1,,valid,CC(C)(C)OC(=O)c1cccc(N)c1,CC(C)(C)OC(=O)c1cccc(N)c1,c1ccccc1,0,,missing_label,,
2964,TOX5130,Cc1ccc2ccccc2c1C,0.0,valid,Cc1ccc2ccccc2c1C,Cc1ccc2ccccc2c1C,c1ccc2ccccc2c1,0,,included_representative,M_336c600868144f95,test
2965,TOX5133,Cc1ccc([N+](=O)[O-])cc1C,0.0,valid,Cc1ccc([N+](=O)[O-])cc1C,Cc1ccc([N+](=O)[O-])cc1C,c1ccccc1,0,,included_representative,M_82bd4ac3f4cb9406,train
2966,TOX5132,Cc1cccc([N+](=O)[O-])c1C,0.0,valid,Cc1cccc([N+](=O)[O-])c1C,Cc1cccc([N+](=O)[O-])c1C,c1ccccc1,0,,included_representative,M_5460dc47d765f619,train
2967,TOX5135,Cc1ccc([N+](=O)[O-])c(C)c1,0.0,valid,Cc1ccc([N+](=O)[O-])c(C)c1,Cc1ccc([N+](=O)[O-])c(C)c1,c1ccccc1,0,,included_representative,M_0ba4ff29fe6c8a25,train
2968,TOX5134,Cc1cccc(C)c1[N+](=O)[O-],0.0,valid,Cc1cccc(C)c1[N+](=O)[O-],Cc1cccc(C)c1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_5327941d124868d7,train
2969,TOX5137,Cc1ccc(C)c([N+](=O)[O-])c1,0.0,valid,Cc1ccc(C)c([N+](=O)[O-])c1,Cc1ccc(C)c([N+](=O)[O-])c1,c1ccccc1,0,,included_representative,M_4c7f6cfc7beff06e,train
2970,TOX5136,Cc1cc(C)cc([N+](=O)[O-])c1,0.0,valid,Cc1cc(C)cc([N+](=O)[O-])c1,Cc1cc(C)cc([N+](=O)[O-])c1,c1ccccc1,0,,included_representative,M_3cd60f2c4734bcf7,train
2971,TOX21962,CCO[Si](CC)(OCC)OCC,,valid,CCO[Si](CC)(OCC)OCC,CCO[Si](CC)(OCC)OCC,__ACYCLIC__,0,,missing_label,,
2972,TOX21964,CCOc1cc(OP(=S)(OC)OC)nc(CC)n1,0.0,valid,CCOc1cc(OP(=S)(OC)OC)nc(CC)n1,CCOc1cc(OP(=S)(OC)OC)nc(CC)n1,c1cncnc1,0,,included_representative,M_68da407e9c9c3300,test
2973,TOX21966,COP(=S)(OC)Oc1ccc(S(=O)(=O)N(C)C)cc1,0.0,valid,COP(=S)(OC)Oc1ccc(S(=O)(=O)N(C)C)cc1,COP(=S)(OC)Oc1ccc(S(=O)(=O)N(C)C)cc1,c1ccccc1,0,,included_representative,M_467688a5fc7a81e6,train
2974,TOX1658,CCC=O,0.0,valid,CCC=O,CCC=O,__ACYCLIC__,0,,included_representative,M_e8162b65072ddaa7,train
2975,TOX1659,O=C(O)CC(=O)O,0.0,valid,O=C(O)CC(=O)O,O=C(O)CC(=O)O,__ACYCLIC__,0,,included_representative,M_bfa6bcdbfd30c853,train
2976,TOX25608,COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21,0.0,valid,COC(=O)C1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O,COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3,0,,consistent_duplicate_collapsed,M_17feb51b8c4319d8,calibration
2977,TOX1650,CC(=O)C(=O)O,0.0,valid,CC(=O)C(=O)O,CC(=O)C(=O)O,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_f9e2f075cee775d1,train
2978,TOX25605,CC(C)(O)[C@H]1[C@@H]2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@@]14C,0.0,valid,CC(C)(O)[C@H]1C2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@@]14C,CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C,O=C1OC2CC1C1CC3OC34C(=O)OC2C14,0,,included_representative,M_1a43cb9ca5bf4c58,train
2979,TOX1652,CCCCCCCCCCCCCCC(=O)O,0.0,valid,CCCCCCCCCCCCCCC(=O)O,CCCCCCCCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_fd541ab8f396b854,train
2980,TOX25607,CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13,0.0,valid,CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13,COC12CC(COC(=O)c3cncc(Br)c3)CN(C)C1Cc1cn(C)c3cccc2c13,O=C(OCC1CNC2Cc3c[nH]c4cccc(c34)C2C1)c1cccnc1,0,,included_representative,M_60b208aba835a0bd,train
2981,TOX25600,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,0.0,valid,NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O,NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O,O=C(CNCCCc1ccccc1)N1CCCC1,0,,included_representative,M_9f1f4766e22f0c54,calibration
2982,TOX1655,CCCCC(=O)O,0.0,valid,CCCCC(=O)O,CCCCC(=O)O,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_1f6e17f209ee6aef,train
2983,TOX1656,O=C(O)Cc1ccccc1,0.0,valid,O=C(O)Cc1ccccc1,O=C(O)Cc1ccccc1,c1ccccc1,0,,included_representative,M_cdc327033eeea935,train
2984,TOX25603,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1,0.0,valid,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1,N=C(C(=O)NC1C(=O)N2C=C(C[NH+]3CCCC3)CSC12)c1cscn1,0,,included_representative,M_e7ffd4d828064019,train
2985,TOX21148,O=C(O)/C=C/c1c[nH]cn1,0.0,valid,O=C(O)C=Cc1c[nH]cn1,O=C(O)C=Cc1c[nH]cn1,c1c[nH]cn1,0,,included_representative,M_6b89f9d2d533ca14,test
2986,TOX4235,C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1,1.0,valid,C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1,C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1,c1ccc([SiH](Cn2cncn2)c2ccccc2)cc1,0,,included_representative,M_2647fbe3ac033f1c,calibration
2987,TOX933,NNC(=O)c1cccnc1,0.0,valid,NNC(=O)c1cccnc1,NNC(=O)c1cccnc1,c1ccncc1,0,,included_representative,M_6e079bc2bddc3c9b,train
2988,TOX932,O=C(O)c1cccnc1,0.0,valid,O=C(O)c1cccnc1,O=C(O)c1cccnc1,c1ccncc1,0,,included_representative,M_8588624d41433ca4,train
2989,TOX937,O=[N+]([O-])[O-].[Na+],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
2990,TOX14531,CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC,,valid,CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC,CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC,c1ccccc1,0,,missing_label,,
2991,TOX939,O=C(O)CN(CC(=O)O)CC(=O)O,0.0,valid,O=C(O)CN(CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(=O)O,__ACYCLIC__,0,,included_representative,M_97642cc7ae2faff0,train
2992,TOX4944,N#CCCC(Br)(C#N)CBr,,valid,N#CCCC(Br)(C#N)CBr,N#CCCC(Br)(C#N)CBr,__ACYCLIC__,0,,missing_label,,
2993,TOX2436,CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1,0.0,valid,CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1,CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_31dccaa1d79acf9a,calibration
2994,TOX25938,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,0.0,valid,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)CC(C)C(=O)C=CC(C)=CC1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC,O=C1C=CC=CC(COC2CCCCO2)COC(=O)CCCC(OC2CCC(OC3CCCCO3)CO2)CCC1,0,,included_representative,M_fffc3bf49b3f3a94,test
2995,TOX25939,O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O,,valid,O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O,O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O,O=c1ccn(-c2ccccc2)c2cc(N3CCNCC3)ccc12,0,,missing_label,,
2996,TOX25937,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,0.0,valid,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,O=C(NCCc1cc(=O)[nH]c2ccccc12)c1ccccc1,0,,included_representative,M_dc418f0671acce98,test
2997,TOX25934,Cc1ncc([N+](=O)[O-])n1CC(C)O,0.0,valid,Cc1ncc([N+](=O)[O-])n1CC(C)O,Cc1ncc([N+](=O)[O-])n1CC(C)O,c1c[nH]cn1,0,,included_representative,M_915da7210ac7de39,test
2998,TOX25935,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,,valid,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,O=c1cc[nH]c2cc(N3CCNCC3)ccc12,0,,missing_label,,
2999,TOX25933,CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12,,valid,CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12,CN(C)CCc1c[nH]c2ccc(CC3COC(=O)N3)cc12,O=C1NC(Cc2ccc3[nH]ccc3c2)CO1,0,,missing_label,,
3000,TOX25930,C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1,0.0,valid,C[C@]12CCC(=O)C=C1C=CC1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1,CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC21CCC(=O)O1,O=C1C=C2C=CC3C(CCC4C3CCC43CCC(=O)O3)C2CC1,0,,included_representative,M_eee627650041ebd4,calibration
3001,TOX3476,CC(C)NCC(O)COc1cccc2[nH]ccc12,0.0,valid,CC(C)NCC(O)COc1cccc2[nH]ccc12,CC(C)NCC(O)COc1cccc2[nH]ccc12,c1ccc2[nH]ccc2c1,0,,included_representative,M_3200e21c07d2e884,train
3002,TOX3474,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,,valid,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccccc2)c2ccccc2)CC1,0,,missing_label,,
3003,TOX3472,CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O,,valid,CC(C=Cc1c(C)c(O)c2ccccc2c1O)=CCC[C@H](C)CCC[C@H](C)CCCC(C)C,CC(C=Cc1c(C)c(O)c2ccccc2c1O)=CCCC(C)CCCC(C)CCCC(C)C,c1ccc2ccccc2c1,0,,missing_label,,
3004,TOX3470,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0.0,valid,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1,0,,included_representative,M_ee7396b803c72c81,calibration
3005,TOX3471,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,0.0,valid,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C,c1ccc2c(c1)NC1NCCC21,0,,included_representative,M_bd1988bbb48a0a8a,train
3006,TOX3478,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1,0.0,valid,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1,CC(=O)OC1CC2CCC3C(CCC4(C)C3CC(N3CC[N+](C)(C)CC3)C4OC(C)=O)C2(C)CC1N1CC[N+](C)(C)CC1,C1CN(C2CCC3CCC4C5CC(N6CC[NH2+]CC6)CC5CCC4C3C2)CC[NH2+]1,0,,included_representative,M_5e5c534be936d5cb,calibration
3007,TOX3479,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,0.0,valid,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,O=c1cc[nH]c2nc(N3CCNCC3)ncc12,0,,included_representative,M_d9041972c1d141de,train
3008,TOX2307,C=Cc1cccc(CCl)c1,0.0,valid,C=Cc1cccc(CCl)c1,C=Cc1cccc(CCl)c1,c1ccccc1,0,,included_representative,M_cccfb4940dfd1ea5,train
3009,TOX2306,CCOP(=O)(OCC)SCCSCC,0.0,valid,CCOP(=O)(OCC)SCCSCC,CCOP(=O)(OCC)SCCSCC,__ACYCLIC__,0,,included_representative,M_6636ac8cb144e5e5,train
3010,TOX2305,C=Cc1ccc(C(C)(C)C)cc1,,valid,C=Cc1ccc(C(C)(C)C)cc1,C=Cc1ccc(C(C)(C)C)cc1,c1ccccc1,0,,missing_label,,
3011,TOX1904,CCCCN,,valid,CCCCN,CCCCN,__ACYCLIC__,0,,missing_label,,
3012,TOX2301,CC(C)[C@H](C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1,1.0,valid,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1,O=C(Cc1ccccc1)OCc1cccc(Oc2ccccc2)c1,0,,included_representative,M_741419931c6001dd,test
3013,TOX1907,N#CCC#N,,valid,N#CCC#N,N#CCC#N,__ACYCLIC__,0,,missing_label,,
3014,TOX24320,CCNCC,0.0,valid,CCNCC,CCNCC,__ACYCLIC__,0,,included_representative,M_070d85ddd27b46d4,train
3015,TOX2308,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,1.0,valid,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,O=c1c(-c2ccccc2)coc2ccccc12,0,,included_representative,M_68234627a0347bff,train
3016,TOX7764,CCCCCCCCCC(=O)N(C)C,0.0,valid,CCCCCCCCCC(=O)N(C)C,CCCCCCCCCC(=O)N(C)C,__ACYCLIC__,0,,included_representative,M_7cc1b0b6467ed18e,train
3017,TOX7768,C=CC(=O)[O-].C=CC(=O)[O-].[Zn+2],0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
3018,TOX3652,Nc1nc2nc[nH]c2c(=S)[nH]1,0.0,valid,Nc1nc(=S)c2[nH]cnc2[nH]1,Nc1nc(=S)c2[nH]cnc2[nH]1,S=c1nc[nH]c2nc[nH]c12,0,,included_representative,M_dac249e5e4e0324d,calibration
3019,TOX3650,CS(=O)(=O)c1ccc([C@@H](O)[C@@H](COC(=O)CN)NC(=O)C(Cl)Cl)cc1,0.0,valid,CS(=O)(=O)c1ccc([C@@H](O)[C@@H](COC(=O)CN)NC(=O)C(Cl)Cl)cc1,CS(=O)(=O)c1ccc(C(O)C(COC(=O)CN)NC(=O)C(Cl)Cl)cc1,c1ccccc1,0,,included_representative,M_0b172353c33337a9,train
3020,TOX24518,CC1(C)C2=CCCC(C)(C)[C@]23CC[C@H]1C3,0.0,valid,CC1(C)C2=CCCC(C)(C)[C@]23CC[C@H]1C3,CC1(C)C2=CCCC(C)(C)C23CCC1C3,C1=C2CC3CCC2(CCC1)C3,0,,included_representative,M_70a54b02d96b8c16,train
3021,TOX24513,CC(CCO)CCCC(C)(C)O,,valid,CC(CCO)CCCC(C)(C)O,CC(CCO)CCCC(C)(C)O,__ACYCLIC__,0,,missing_label,,
3022,TOX21032,Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1,0.0,valid,Nc1nc(=O)c2ncn(COC(CO)CO)c2[nH]1,Nc1nc(=O)c2ncn(COC(CO)CO)c2[nH]1,O=c1nc[nH]c2[nH]cnc12,0,,included_representative,M_546ba9e1ea30c336,test
3023,TOX3658,CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,,valid,CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,C(CCN1CCNCC1)=C1c2ccccc2Sc2ccccc21,0,,missing_label,,
3024,TOX24517,Cc1cc(N)n(-c2ccccc2)n1,0.0,valid,Cc1cc(N)n(-c2ccccc2)n1,Cc1cc(N)n(-c2ccccc2)n1,c1ccc(-n2cccn2)cc1,0,,included_representative,M_cb246065f8d4fe45,train
3025,TOX24515,C=C(C)C(=O)OCCOCCOCCOCCOC(=O)C(=C)C,,valid,C=C(C)C(=O)OCCOCCOCCOCCOC(=O)C(=C)C,C=C(C)C(=O)OCCOCCOCCOCCOC(=O)C(=C)C,__ACYCLIC__,0,,missing_label,,
3026,TOX21034,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,,valid,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,c1ccc(Nc2ncnc3ccc(OCCCN4CCOCC4)cc23)cc1,0,,missing_label,,
3027,TOX25407,COc1ccc(CN2CCNCC2)c(OC)c1OC,,valid,COc1ccc(CN2CCNCC2)c(OC)c1OC,COc1ccc(CN2CCNCC2)c(OC)c1OC,c1ccc(CN2CCNCC2)cc1,0,,missing_label,,
3028,TOX6067,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0.0,valid,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,O=S(=O)(Nc1ccccn1)c1ccccc1,0,,included_representative,M_481b889eedc6d7ec,train
3029,TOX6064,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,0.0,valid,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,O=S(=O)(Nc1ccon1)c1ccccc1,0,,included_representative,M_d22f483f6a37edb8,test
3030,TOX25705,COc1ccc2c(c1)c1c3n2CCN(C)C3=NCC1,0.0,valid,COc1ccc2c(c1)c1c3n2CCN(C)C3=NCC1,COc1ccc2c(c1)c1c3n2CCN(C)C3=NCC1,c1ccc2c(c1)c1c3n2CCNC3=NCC1,0,,included_representative,M_9dd534cda9cb93b5,calibration
3031,TOX6065,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1,,valid,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)[O-])cc1,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)[O-])cc1,[N+]=C1C=CC(=C(c2ccccc2)c2ccccc2)C=C1,0,,missing_label,,
3032,TOX209,CCCCOC(=O)c1ccc(O)cc1,1.0,valid,CCCCOC(=O)c1ccc(O)cc1,CCCCOC(=O)c1ccc(O)cc1,c1ccccc1,0,,included_representative,M_b10eddbf9ae2daee,train
3033,TOX207,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,1.0,valid,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,c1ccccc1,0,,included_representative,M_396c0216cfac263d,train
3034,TOX206,CCCCCl,,valid,CCCCCl,CCCCCl,__ACYCLIC__,0,,missing_label,,
3035,TOX205,CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,0.0,valid,CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,O=C(OCc1ccccc1)c1ccccc1,0,,included_representative,M_00dce3b50f702d44,calibration
3036,TOX202,CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0.0,valid,CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CC=C5CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,CCCC1OC2CC3C4CC=C5CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,O=C1C=CC2C(=CCC3C2CCC2C3CC3OCOC32)C1,0,,included_representative,M_c2a2719e354f92a6,test
3037,TOX200,OCCBr,0.0,valid,OCCBr,OCCBr,__ACYCLIC__,0,,included_representative,M_6cf3d9fd4f683d7f,train
3038,TOX21356,O=C([O-])CCCOc1ccc(Cl)cc1Cl,0.0,valid,O=C(O)CCCOc1ccc(Cl)cc1Cl,O=C(O)CCCOc1ccc(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_ec1c682ef124495d,train
3039,TOX21357,CCCCC/C=C\C=C\C(=O)OCC,1.0,valid,CCCCC=CC=CCC(=O)OCC,CCCCC=CC=CCC(=O)OCC,__ACYCLIC__,0,,included_representative,M_5aad1954784dac00,train
3040,TOX29161,CCCCCC[n+]1ccccc1.F[B-](F)(F)F,0.0,valid,CCCCCC[n+]1ccccc1,CCCCCC[n+]1ccccc1,c1cc[nH+]cc1,1,,included_representative,M_f475c21ac1035c46,train
3041,TOX29162,Clc1nnc(Cl)c2ccccc12,,valid,Clc1nnc(Cl)c2ccccc12,Clc1nnc(Cl)c2ccccc12,c1ccc2cnncc2c1,0,,missing_label,,
3042,TOX21359,Cc1cc(O)c(Cl)c(C)c1Cl,1.0,valid,Cc1cc(O)c(Cl)c(C)c1Cl,Cc1cc(O)c(Cl)c(C)c1Cl,c1ccccc1,0,,included_representative,M_058db8250049c316,train
3043,TOX8683,CC(C)CCCO,0.0,valid,CC(C)CCCO,CC(C)CCCO,__ACYCLIC__,0,,included_representative,M_9a50ebc3b626ba1e,train
3044,TOX15286,CC/C=C/CCCCCCCCCCOC(C)=O,0.0,valid,CC/C=C/CCCCCCCCCCOC(C)=O,CCC=CCCCCCCCCCCOC(C)=O,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_e3a0100d8851e9dd,train
3045,TOX15285,C/C=C/C/C=C\CCCCCCCCOC(C)=O,0.0,valid,C/C=C/C/C=C\CCCCCCCCOC(C)=O,CC=CCC=CCCCCCCCCOC(C)=O,__ACYCLIC__,0,,included_representative,M_22eba46f5fbc1085,train
3046,TOX15288,C/C=C/C=C/CCCCCCCO,0.0,valid,C/C=C/C=C/CCCCCCCO,CC=CC=CCCCCCCCO,__ACYCLIC__,0,,included_representative,M_30b9a27b23725264,train
3047,TOX24779,C=CC(=O)OCCCCOC(=O)C=C,0.0,valid,C=CC(=O)OCCCCOC(=O)C=C,C=CC(=O)OCCCCOC(=O)C=C,__ACYCLIC__,0,,included_representative,M_15e238171bfd30ff,train
3048,TOX1285,O=[N+]([O-])/C=C/c1ccccc1,,valid,O=[N+]([O-])/C=C/c1ccccc1,O=[N+]([O-])C=Cc1ccccc1,c1ccccc1,0,,missing_label,,
3049,TOX12488,COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C,0.0,valid,COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C,COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C,c1cncc(C2=NCCS2)c1,0,,included_representative,M_d1890d19e444708a,train
3050,TOX11461,CCCCn1cc[n+](C)c1,0.0,valid,CCCCn1cc[n+](C)c1,CCCCn1cc[n+](C)c1,c1c[nH+]c[nH]1,0,,consistent_duplicate_collapsed,M_895382b9647f1825,test
3051,TOX29298,CCCCCCI,0.0,valid,CCCCCCI,CCCCCCI,__ACYCLIC__,0,,included_representative,M_d8f29901390e8641,train
3052,TOX29297,Cc1cccc2c1cc1ccc3cccc4ccc2c1c34,,valid,Cc1cccc2c1cc1ccc3cccc4ccc2c1c34,Cc1cccc2c1cc1ccc3cccc4ccc2c1c34,c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34,0,,missing_label,,
3053,TOX29296,CCCCCCCCCCCCCCCBr,0.0,valid,CCCCCCCCCCCCCCCBr,CCCCCCCCCCCCCCCBr,__ACYCLIC__,0,,included_representative,M_88aa03924b0992d4,train
3054,TOX12482,CCOP(=S)(Oc1cnc(C(C)(C)C)nc1)OC(C)C,0.0,valid,CCOP(=S)(Oc1cnc(C(C)(C)C)nc1)OC(C)C,CCOP(=S)(Oc1cnc(C(C)(C)C)nc1)OC(C)C,c1cncnc1,0,,included_representative,M_1fa9df05ee07b5bb,test
3055,TOX29294,CCOC(=O)CS,,valid,CCOC(=O)CS,CCOC(=O)CS,__ACYCLIC__,0,,missing_label,,
3056,TOX12484,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,,valid,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,c1ccc(Sc2ccccc2)cc1,0,,missing_label,,
3057,TOX29292,CCCCCC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
3058,TOX29290,CCCOC(=O)C(C)O,0.0,valid,CCCOC(=O)C(C)O,CCCOC(=O)C(C)O,__ACYCLIC__,0,,included_representative,M_84f15f28406838e8,train
3059,TOX6689,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,0.0,valid,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,__ACYCLIC__,0,,included_representative,M_e2accf99eaf5c514,train
3060,TOX6684,CCCCCCC(C=O)=Cc1ccccc1,0.0,valid,CCCCCCC(C=O)=Cc1ccccc1,CCCCCCC(C=O)=Cc1ccccc1,c1ccccc1,0,,included_representative,M_f4f11240afcbd267,train
3061,TOX7888,c1ccc(-c2ccc(-c3ccccc3)cc2)cc1,,valid,c1ccc(-c2ccc(-c3ccccc3)cc2)cc1,c1ccc(-c2ccc(-c3ccccc3)cc2)cc1,c1ccc(-c2ccc(-c3ccccc3)cc2)cc1,0,,missing_label,,
3062,TOX2950,OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1,,valid,OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1,OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1,c1ccc(C(CCCN2CCCCC2)c2ccccc2)cc1,0,,missing_label,,
3063,TOX6457,CC(C)(C#N)/N=N/C(C)(C)C#N,0.0,valid,CC(C)(C#N)/N=N/C(C)(C)C#N,CC(C)(C#N)N=NC(C)(C)C#N,__ACYCLIC__,0,,included_representative,M_2733ec78adfc6586,train
3064,TOX7887,CCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(CC)CCCC,0.0,valid,CCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(CC)CCCC,CCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(CC)CCCC,c1ccccc1,0,,included_representative,M_edfcdbd65421f45f,train
3065,TOX7886,CCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1,0.0,valid,CCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1,CCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1,c1ccc(-n2nc3ccccc3n2)cc1,0,,included_representative,M_bb60d9237323eab9,calibration
3066,TOX7884,CC/C=C\C#N,,valid,CC/C=C\C#N,CCC=CC#N,__ACYCLIC__,0,,missing_label,,
3067,TOX5481,CC(C)S,0.0,valid,CC(C)S,CC(C)S,__ACYCLIC__,0,,included_representative,M_852799b2997a8f93,train
3068,TOX5480,CC(C)OCC1CO1,0.0,valid,CC(C)OCC1CO1,CC(C)OCC1CO1,C1CO1,0,,included_representative,M_9cd9be166bb47cfa,test
3069,TOX5483,CC(C)OC(=O)Cc1ccccc1,0.0,valid,CC(C)OC(=O)Cc1ccccc1,CC(C)OC(=O)Cc1ccccc1,c1ccccc1,0,,included_representative,M_6d3a2d0def78b8a0,train
3070,TOX14885,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,1.0,valid,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_c6ec268e1bd97224,train
3071,TOX5485,CC(C)Nc1ccc(Nc2ccccc2)cc1,,valid,CC(C)Nc1ccc(Nc2ccccc2)cc1,CC(C)Nc1ccc(Nc2ccccc2)cc1,c1ccc(Nc2ccccc2)cc1,0,,missing_label,,
3072,TOX14881,Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1,1.0,valid,Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1,Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1,c1ccc(Oc2ccnc3ccccc23)cc1,0,,included_representative,M_499ef2fb7a3597bd,calibration
3073,TOX6979,COP(OC)OC,,valid,COP(OC)OC,COP(OC)OC,__ACYCLIC__,0,,missing_label,,
3074,TOX6974,CCC(C)(C)c1ccc(O)c(C(C)(C)CC)c1,1.0,valid,CCC(C)(C)c1ccc(O)c(C(C)(C)CC)c1,CCC(C)(C)c1ccc(O)c(C(C)(C)CC)c1,c1ccccc1,0,,included_representative,M_aea3687162773fe5,train
3075,TOX6975,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O,0.0,valid,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O,c1ccccc1,0,,included_representative,M_22b442ccc88fba57,train
3076,TOX14085,CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1,1.0,valid,CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1,CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1,c1ccccc1,0,,included_representative,M_fa9e7e448478954e,train
3077,TOX26829,OCCO[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,0.0,valid,OCCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O,OCCOC1C(O)OC(CO)C(O)C1O,C1CCOCC1,0,,included_representative,M_2122a519e628ae78,calibration
3078,TOX26828,O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1,,valid,O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1,O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1,O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1,0,,missing_label,M_6394a8470da5517f,test
3079,TOX5242,CCCCCCCCC1CO1,0.0,valid,CCCCCCCCC1CO1,CCCCCCCCC1CO1,C1CO1,0,,included_representative,M_a11b051183134dc8,test
3080,TOX26353,CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C,0.0,valid,CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(O)=NO)CC(C)C,CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(O)=NO)CC(C)C,c1ccc2[nH]ccc2c1,0,,included_representative,M_775693569b15a6f5,train
3081,TOX26824,C[Se]CC[C@H](N)C(=O)O,0.0,valid,C[Se]CCC(N)C(=O)O,C[Se]CCC(N)C(=O)O,__ACYCLIC__,0,,included_representative,M_d3e7466d1341d90d,train
3082,TOX26827,O=C(O[C@@H]1C[C@@H]2C[C@@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12,,valid,O=C(O[C@@H]1C[C@@H]2C[C@@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12,O=C(OC1CC2CC3CC(C1)N2CC3=O)c1c[nH]c2ccccc12,O=C(OC1CC2CC3CC(C1)N2CC3=O)c1c[nH]c2ccccc12,0,,missing_label,,
3083,TOX26357,CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1,,valid,CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1,CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1,O=C(Nc1ccccc1)c1ccccc1,0,,missing_label,,
3084,TOX26356,O[C@@H]1[C@H](O)CN2CCC[C@@H](O)[C@H]12,0.0,valid,O[C@H]1[C@H]2[C@H](O)CCCN2C[C@H]1O,OC1CN2CCCC(O)C2C1O,C1CCN2CCCC2C1,0,,included_representative,M_1bee4d4d6e9fd663,train
3085,TOX26823,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,,valid,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,CCCC(=O)OC1(C(=O)CCl)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(=O)CC21C,O=C1C=CC2C(=CCC3C4CCCC4CC(=O)C23)C1,0,,missing_label,,
3086,TOX26354,C=CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,1.0,valid,C=CCC1=CC(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCCC3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,C=CCC1=CC(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC,O=C1C=CCCCCCC2CCCC(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C=CC2CCCCC2)CCC1,0,,included_representative,M_3efd4cfc6f4aa540,train
3087,TOX2560,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,,valid,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O,c1ncc2ncn(C3CCCO3)c2n1,0,,missing_label,,
3088,TOX22117,CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC,0.0,valid,CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC,CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC,__ACYCLIC__,0,,included_representative,M_b1948cb7f406ef0d,train
3089,TOX27192,CC/C=C\CC/C=C/CO,0.0,valid,CC/C=C\CC/C=C/CO,CCC=CCCC=CCO,__ACYCLIC__,0,,included_representative,M_dc28c7b7f7e8069f,train
3090,TOX27193,C=C(C)CCC[C@H](C)CCO,0.0,valid,C=C(C)CCC[C@H](C)CCO,C=C(C)CCCC(C)CCO,__ACYCLIC__,0,,included_representative,M_cbf39b8c3f1361c3,train
3091,TOX27190,CCCCCCCCC1CCC(=O)O1,0.0,valid,CCCCCCCCC1CCC(=O)O1,CCCCCCCCC1CCC(=O)O1,O=C1CCCO1,0,,included_representative,M_0444b630e6282650,train
3092,TOX27191,C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1,1.0,valid,C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1,C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_7a0628c99b941351,train
3093,TOX27196,CC1CCc2nccnc21,0.0,valid,CC1CCc2nccnc21,CC1CCc2nccnc21,c1cnc2c(n1)CCC2,0,,included_representative,M_809d10d2a022b4b1,train
3094,TOX5245,CCCCCCCCCCCCCCC1CO1,0.0,valid,CCCCCCCCCCCCCCC1CO1,CCCCCCCCCCCCCCC1CO1,C1CO1,0,,included_representative,M_10bf3cb04e831136,test
3095,TOX27195,CC1CCC(C(C)(C)S)C(=O)C1,0.0,valid,CC1CCC(C(C)(C)S)C(=O)C1,CC1CCC(C(C)(C)S)C(=O)C1,O=C1CCCCC1,0,,included_representative,M_fd1fe44f00643692,test
3096,TOX27198,CCCC(C)C(=O)OCC,0.0,valid,CCCC(C)C(=O)OCC,CCCC(C)C(=O)OCC,__ACYCLIC__,0,,included_representative,M_c67059c1d062dac8,train
3097,TOX27199,CCCc1ccc(O)c(OC)c1,0.0,valid,CCCc1ccc(O)c(OC)c1,CCCc1ccc(O)c(OC)c1,c1ccccc1,0,,included_representative,M_405b9a587def8d39,train
3098,TOX1333,CN(C)C(=S)SC(=S)N(C)C,,valid,CN(C)C(=S)SC(=S)N(C)C,CN(C)C(=S)SC(=S)N(C)C,__ACYCLIC__,0,,missing_label,,
3099,TOX1332,CN(C)C(=S)SSC(=S)N(C)C,1.0,valid,CN(C)C(=S)SSC(=S)N(C)C,CN(C)C(=S)SSC(=S)N(C)C,__ACYCLIC__,0,,included_representative,M_6847e398d88bb14f,train
3100,TOX1331,OC[P+](CO)(CO)CO.OC[P+](CO)(CO)CO,,multiple_carbon_fragments,,,,0,,missing_label,,
3101,TOX1330,OC[P+](CO)(CO)CO,,valid,OC[P+](CO)(CO)CO,OC[P+](CO)(CO)CO,__ACYCLIC__,0,,missing_label,,
3102,TOX1337,c1ccc2[nH]c(-c3cscn3)nc2c1,0.0,valid,c1ccc2[nH]c(-c3cscn3)nc2c1,c1ccc2[nH]c(-c3cscn3)nc2c1,c1ccc2[nH]c(-c3cscn3)nc2c1,0,,included_representative,M_9df0f863ba2c6952,calibration
3103,TOX1336,Cn1c(=O)c2[nH]cnc2n(C)c1=O,0.0,valid,Cn1c(=O)c2[nH]cnc2n(C)c1=O,Cn1c(=O)c2[nH]cnc2n(C)c1=O,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,0,,included_representative,M_664126eb77bbc040,train
3104,TOX1335,CN(C)CCN(Cc1ccsc1)c1ccccn1,,valid,CN(C)CCN(Cc1ccsc1)c1ccccn1,CN(C)CCN(Cc1ccsc1)c1ccccn1,c1ccc(NCc2ccsc2)nc1,0,,missing_label,,
3105,TOX1334,O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],0.0,valid,O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],__ACYCLIC__,0,,included_representative,M_88130b5dd5558182,train
3106,TOX1339,S=P(N1CC1)(N1CC1)N1CC1,0.0,valid,S=P(N1CC1)(N1CC1)N1CC1,S=P(N1CC1)(N1CC1)N1CC1,S=P(N1CC1)(N1CC1)N1CC1,0,,included_representative,M_a6a3ca03ab171656,test
3107,TOX1338,CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1,0.0,valid,CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1,CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1,c1ccccc1,0,,included_representative,M_e53e8ed71ff0b819,train
3108,TOX9105,Cc1ccc(S(N)(=O)=O)cc1,0.0,valid,Cc1ccc(S(N)(=O)=O)cc1,Cc1ccc(S(N)(=O)=O)cc1,c1ccccc1,0,,included_representative,M_9f0a71cfda349a9c,train
3109,TOX17577,CO/N=C1/C[C@]2(C[C@@H]3C[C@@H](CC=C(C)C[C@@H](C)C=CC=C4CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C,1.0,valid,CO/N=C1/C[C@]2(C[C@@H]3C[C@@H](CC=C(C)C[C@@H](C)C=CC=C4CO[C@@H]5[C@H](O)C(C)=CC(C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C,CON=C1CC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(O)C(C)=CC(C(=O)O3)C45O)O2)OC(C(C)=CC(C)C)C1C,N=C1CCOC2(C1)CC1CC(CC=CCCC=CC=C3COC4CC=CC(C(=O)O1)C34)O2,0,,included_representative,M_648f7085451647e8,train
3110,TOX17576,CON(C)C(=O)Nc1ccc(Cl)cc1,0.0,valid,CON(C)C(=O)Nc1ccc(Cl)cc1,CON(C)C(=O)Nc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_287f0871d4d640d9,train
3111,TOX1488,O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1,0.0,valid,O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1,O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1,c1ccccc1,0,,included_representative,M_b9f100c74a0c4608,train
3112,TOX17571,COP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1,0.0,valid,COP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1,COP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1,c1ccccc1,0,,included_representative,M_c0d2783c561863c7,train
3113,TOX17570,CNC(=O)N(C)c1nc2ccccc2s1,0.0,valid,CNC(=O)N(C)c1nc2ccccc2s1,CNC(=O)N(C)c1nc2ccccc2s1,c1ccc2scnc2c1,0,,included_representative,M_565876481e3e9396,test
3114,TOX1485,O=C(O)c1cccc(C(=O)O)c1,0.0,valid,O=C(O)c1cccc(C(=O)O)c1,O=C(O)c1cccc(C(=O)O)c1,c1ccccc1,0,,included_representative,M_9c462b9efb20664b,train
3115,TOX1484,O=C(O)c1ccccc1C(=O)O,0.0,valid,O=C(O)c1ccccc1C(=O)O,O=C(O)c1ccccc1C(=O)O,c1ccccc1,0,,included_representative,M_b336526087302099,train
3116,TOX1487,O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,0.0,valid,O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,c1ccccc1,0,,included_representative,M_36a8a9319a9ec176,train
3117,TOX1486,O=C(O)c1cccc(C(=O)O)c1C(=O)O,0.0,valid,O=C(O)c1cccc(C(=O)O)c1C(=O)O,O=C(O)c1cccc(C(=O)O)c1C(=O)O,c1ccccc1,0,,included_representative,M_0ee7eed1c5dcf6a6,train
3118,TOX17579,CC(C)OC(=O)c1cc(C(=O)OC(C)C)cc([N+](=O)[O-])c1,,valid,CC(C)OC(=O)c1cc(C(=O)OC(C)C)cc([N+](=O)[O-])c1,CC(C)OC(=O)c1cc(C(=O)OC(C)C)cc([N+](=O)[O-])c1,c1ccccc1,0,,missing_label,,
3119,TOX10258,CC1CCCO1,,valid,CC1CCCO1,CC1CCCO1,C1CCOC1,0,,missing_label,,
3120,TOX6535,O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O,0.0,valid,O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O,O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O,c1ccccc1,0,,included_representative,M_a940b1f847c8ad52,train
3121,TOX13058,Nn1cnnc1,0.0,valid,Nn1cnnc1,Nn1cnnc1,c1nnc[nH]1,0,,included_representative,M_6551c6401e382adc,test
3122,TOX6537,O=C1O[C@H]([C@H](O)CO)C(O)=C1O,0.0,valid,OC[C@@H](O)c1oc(O)c(O)c1O,OCC(O)c1oc(O)c(O)c1O,c1ccoc1,0,,included_representative,M_7bf69307cd0f4412,calibration
3123,TOX24214,C[N+]1(C)[C@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@@H]1[C@H]1O[C@@H]21,0.0,valid,C[N+]1(C)[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12,C[N+]1(C)C2CC(OC(=O)C(O)(c3cccs3)c3cccs3)CC1C1OC12,O=C(OC1CC2[NH2+]C(C1)C1OC21)C(c1cccs1)c1cccs1,0,,included_representative,M_fd64de78880ea76e,train
3124,TOX24215,COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC,0.0,valid,COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,c1ccc(C[SH+]c2nc3ccccc3[nH]2)nc1,0,,included_representative,M_c65140f4ef2a3f5a,calibration
3125,TOX24217,CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1,,valid,CCCC=c1ncc(=CC(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1,CCCC=c1ncc(=CC(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1,[CH]=c1ncc(=CCCc2cccs2)n1Cc1ccccc1,0,,missing_label,,
3126,TOX24210,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21,0.0,valid,CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21,CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21,O=c1[nH]cnc2[nH]cnc12,0,,included_representative,M_69f8184e6fc2c04e,train
3127,TOX17617,CNC(=O)Oc1cc(C)cc(C(C)C)c1,,valid,CNC(=O)Oc1cc(C)cc(C(C)C)c1,CNC(=O)Oc1cc(C)cc(C(C)C)c1,c1ccccc1,0,,missing_label,,
3128,TOX24218,Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C,,valid,Cc1ccsc1C(=CCCN1CCCC(C(=O)O)C1)c1sccc1C,Cc1ccsc1C(=CCCN1CCCC(C(=O)O)C1)c1sccc1C,C(CCN1CCCCC1)=C(c1cccs1)c1cccs1,0,,missing_label,,
3129,TOX25422,COc1cc(C)nc(-n2nc(C)cc2OC)n1,0.0,valid,COc1cc(C)nc(-n2nc(C)cc2OC)n1,COc1cc(C)nc(-n2nc(C)cc2OC)n1,c1cnc(-n2cccn2)nc1,0,,included_representative,M_03e5c1a433ca1502,test
3130,TOX25356,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,,valid,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,c1ccc(CC2CCCCC2)cc1,0,,missing_label,,
3131,TOX25357,OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,,valid,OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,c1ccc(C(CCN2CCCC2)C2CCCCC2)cc1,0,,missing_label,,
3132,TOX2683,Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1,,valid,Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1,Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1,O=C(Oc1ccccc1OC(=O)c1ccccc1)c1ccccc1,0,,missing_label,,
3133,TOX2681,CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,1.0,valid,CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,c1ccc(C(c2ccccc2)c2ccccn2)cc1,0,,included_representative,M_efb7e52f92e714dd,calibration
3134,TOX2684,Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1,,valid,Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1,Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1,O=C(OCCOc1cccc2[nH]ccc12)c1ccccc1,0,,missing_label,,
3135,TOX2685,CC[N+](C)(C)Cc1ccccc1Br,0.0,valid,CC[N+](C)(C)Cc1ccccc1Br,CC[N+](C)(C)Cc1ccccc1Br,c1ccccc1,0,,included_representative,M_a3223cf0e7d49aec,train
3136,TOX2688,CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1,,valid,CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1,CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1,c1ccc(Cc2ccccc2)cc1,0,,missing_label,,
3137,TOX12519,CSC(=O)c1cccc2nnsc12,0.0,valid,CSC(=O)c1cccc2nnsc12,CSC(=O)c1cccc2nnsc12,c1ccc2snnc2c1,0,,included_representative,M_9750ae63c7304fa2,test
3138,TOX28179,CCCCC1CCC(O)CC1,0.0,valid,CCCCC1CCC(O)CC1,CCCCC1CCC(O)CC1,C1CCCCC1,0,,included_representative,M_f2f4c811a767aaa3,calibration
3139,TOX28178,CCC(=O)c1ccc(Cl)cc1,0.0,valid,CCC(=O)c1ccc(Cl)cc1,CCC(=O)c1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_c4f3eb7c309bdb9d,train
3140,TOX28175,Cc1cc(C)c(C(=O)O)c(C)c1,0.0,valid,Cc1cc(C)c(C(=O)O)c(C)c1,Cc1cc(C)c(C(=O)O)c(C)c1,c1ccccc1,0,,included_representative,M_439878697bfd3c49,train
3141,TOX28174,CCCCOc1ccc(N)cc1,0.0,valid,CCCCOc1ccc(N)cc1,CCCCOc1ccc(N)cc1,c1ccccc1,0,,included_representative,M_6adb3c70701984f9,train
3142,TOX28177,CC(C)C(=O)c1ccccc1,0.0,valid,CC(C)C(=O)c1ccccc1,CC(C)C(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_d137ad00add52107,train
3143,TOX28176,O=C(c1ccccc1)C1CCC1,0.0,valid,O=C(c1ccccc1)C1CCC1,O=C(c1ccccc1)C1CCC1,O=C(c1ccccc1)C1CCC1,0,,included_representative,M_9b7dd95f7e9d195c,test
3144,TOX28171,CC(C)(C)c1ccc(S)cc1,0.0,valid,CC(C)(C)c1ccc(S)cc1,CC(C)(C)c1ccc(S)cc1,c1ccccc1,0,,included_representative,M_c1371293259286f1,train
3145,TOX28170,CCCCCCOc1ccc(O)cc1,1.0,valid,CCCCCCOc1ccc(O)cc1,CCCCCCOc1ccc(O)cc1,c1ccccc1,0,,included_representative,M_ebf42e5e8340c5f2,train
3146,TOX28173,CCCC1CCC(=O)CC1,0.0,valid,CCCC1CCC(=O)CC1,CCCC1CCC(=O)CC1,O=C1CCCCC1,0,,included_representative,M_a3898e4a601c4488,test
3147,TOX9815,CCCC(CC)CCCCCCCN,,valid,CCCC(CC)CCCCCCCN,CCCC(CC)CCCCCCCN,__ACYCLIC__,0,,missing_label,,
3148,TOX28594,CC(=O)OC[C@H]1O[C@@H](O)[C@H](OC(=O)c2ccccc2C(=O)O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(=O)c2ccccc2C(=O)O)[C@H]1O,0.0,valid,CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OC(=O)c3ccccc3C(=O)O)[C@H](O)O[C@@H]2COC(C)=O)[C@H](O)[C@@H](OC(=O)c2ccccc2C(=O)O)[C@@H]1O,CC(=O)OCC1OC(OC2C(COC(C)=O)OC(O)C(OC(=O)c3ccccc3C(=O)O)C2O)C(O)C(OC(=O)c2ccccc2C(=O)O)C1O,O=C(OC1COCC(OC2CC(OC(=O)c3ccccc3)CCO2)C1)c1ccccc1,0,,included_representative,M_ba273288e025a443,calibration
3149,TOX5308,C=C(C)C(=O)OCC,0.0,valid,C=C(C)C(=O)OCC,C=C(C)C(=O)OCC,__ACYCLIC__,0,,included_representative,M_c2dfd1b450ec07b8,train
3150,TOX5309,CCOS(C)(=O)=O,0.0,valid,CCOS(C)(=O)=O,CCOS(C)(=O)=O,__ACYCLIC__,0,,included_representative,M_a8a32ecd92639426,train
3151,TOX5306,CC=C1CC2C=CC1C2,0.0,valid,CC=C1CC2C=CC1C2,CC=C1CC2C=CC1C2,C=C1CC2C=CC1C2,0,,included_representative,M_8dd2d63cc1c54b26,test
3152,TOX24632,COP(=O)(O)OP(=O)(O)OC,0.0,valid,COP(=O)(O)OP(=O)(O)OC,COP(=O)(O)OP(=O)(O)OC,__ACYCLIC__,0,,included_representative,M_6b055ab6b9361ba8,train
3153,TOX5304,CCCCC(CC)COCCCN,,valid,CCCCC(CC)COCCCN,CCCCC(CC)COCCCN,__ACYCLIC__,0,,missing_label,,
3154,TOX5302,CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1,0.0,valid,CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1,CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1,c1ccccc1,0,,consistent_duplicate_collapsed,M_20d63c7b4057dabf,train
3155,TOX5303,CCCCC(CC)COCCC#N,0.0,valid,CCCCC(CC)COCCC#N,CCCCC(CC)COCCC#N,__ACYCLIC__,0,,included_representative,M_1a0290581e597314,train
3156,TOX5300,CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1,,valid,CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1,CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1,O=[PH](Oc1ccccc1)Oc1ccccc1,0,,missing_label,,
3157,TOX28592,Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O,0.0,valid,Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O,Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O,c1ccc(CCNCCCCCCNCCc2ccccc2)cc1,0,,included_representative,M_6c752d7ad3820177,train
3158,TOX3222,O=NN(CCCl)C(=O)NC1CCCCC1,,valid,O=NN(CCCl)C(=O)NC1CCCCC1,O=NN(CCCl)C(=O)NC1CCCCC1,C1CCCCC1,0,,missing_label,,
3159,TOX3221,CC(Oc1c(Cl)cccc1Cl)C1=NCCN1,,valid,CC(Oc1c(Cl)cccc1Cl)C1=NCCN1,CC(Oc1c(Cl)cccc1Cl)C1=NCCN1,c1ccc(OCC2=NCCN2)cc1,0,,missing_label,,
3160,TOX28590,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,1.0,valid,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3CC[C@@]21C,C#CC1(OC(=O)CCCCCC)CCC2C3CC=C4CC(=O)CCC4C3CCC21C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_153b30040f795398,train
3161,TOX3227,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,,valid,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,c1ccc(-c2nn[nH]n2)c(-c2ccc(Cn3ccnc3)cc2)c1,0,,missing_label,,
3162,TOX3225,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O,0.0,valid,O=C1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1O,O=C1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1O,O=C1CNc2ccccc2C(c2ccccc2)=N1,0,,included_representative,M_f671be63fcfbef51,test
3163,TOX3224,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,,valid,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,c1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,0,,missing_label,,
3164,TOX12673,COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)[O-])n1,0.0,valid,COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O)n1,COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O)n1,c1ccc(Sc2ncccn2)cc1,0,,included_representative,M_bdddf602cba120e5,test
3165,TOX12675,CCCSP(=S)(OCC)Oc1ccc(SC)cc1,,valid,CCCSP(=S)(OCC)Oc1ccc(SC)cc1,CCCSP(=S)(OCC)Oc1ccc(SC)cc1,c1ccccc1,0,,missing_label,,
3166,TOX14270,Cc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1,,valid,Cc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1,Cc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1,O=C1CNC(c2ccccn2)=N1,0,,missing_label,,
3167,TOX14700,Cc1cc(Cl)ccc1OCC(=O)[O-],0.0,valid,Cc1cc(Cl)ccc1OCC(=O)O,Cc1cc(Cl)ccc1OCC(=O)O,c1ccccc1,0,,included_representative,M_6c2631e09946bc11,train
3168,TOX28598,O=C(CS)Nc1ccccc1,,valid,O=C(CS)Nc1ccccc1,O=C(CS)Nc1ccccc1,c1ccccc1,0,,missing_label,,
3169,TOX14095,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,,valid,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,c1ccc(CCCCNCCc2ccccc2)cc1,0,,missing_label,,
3170,TOX6769,C[Si](C)(C)O[Si](C)(C)C,0.0,valid,C[Si](C)(C)O[Si](C)(C)C,C[Si](C)(C)O[Si](C)(C)C,__ACYCLIC__,0,,included_representative,M_51e3153bb8705ac2,train
3171,TOX6765,C=C(C)CC(C)(C)C,0.0,valid,C=C(C)CC(C)(C)C,C=C(C)CC(C)(C)C,__ACYCLIC__,0,,included_representative,M_4b3e27132bf461b2,train
3172,TOX6766,CC(C)=CC(C)(C)C,0.0,valid,CC(C)=CC(C)(C)C,CC(C)=CC(C)(C)C,__ACYCLIC__,0,,included_representative,M_15c82fd7a36b1268,train
3173,TOX26106,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1,0.0,valid,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1,O=C(Cc1ccccc1)NC1C(=O)N2C=CCSC12,0,,included_representative,M_7f755541b8d430b4,train
3174,TOX26107,COc1cc(C(=S)N2CCOCC2)ccc1O,0.0,valid,COc1cc(C(=S)N2CCOCC2)ccc1O,COc1cc(C(=S)N2CCOCC2)ccc1O,S=C(c1ccccc1)N1CCOCC1,0,,included_representative,M_cbeb44475dd43d29,train
3175,TOX29336,Cn1c(=N)[nH]c2[nH]cnc2c1=O,0.0,valid,Cn1c(N)nc2[nH]cnc2c1=O,Cn1c(N)nc2[nH]cnc2c1=O,O=c1[nH]cnc2[nH]cnc12,0,,included_representative,M_6989ddaa81717c33,train
3176,TOX26102,O=C(O)c1ccc(NC2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,0.0,valid,O=C(O)c1ccc(NC2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,O=C(O)c1ccc(NC2OCC(O)C(O)C2O)cc1,c1ccc(NC2CCCCO2)cc1,0,,included_representative,M_55901ac8ad563a30,calibration
3177,TOX26103,O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)s1,0.0,valid,O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)s1,O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)s1,O=S(=O)(NCCc1cccs1)c1ccccc1,0,,included_representative,M_242591d8e2aaa9f6,calibration
3178,TOX26100,COc1cc2[nH]c(=O)[nH]c(=O)c2cc1OC,0.0,valid,COc1cc2[nH]c(=O)[nH]c(=O)c2cc1OC,COc1cc2[nH]c(=O)[nH]c(=O)c2cc1OC,O=c1[nH]c(=O)c2ccccc2[nH]1,0,,included_representative,M_489ab330caf57887,calibration
3179,TOX29333,C[C@H]1[C@@H](c2ccccc2)N=C(O)N1C,,valid,C[C@H]1[C@@H](c2ccccc2)NC(=O)N1C,CC1C(c2ccccc2)NC(=O)N1C,O=C1NCC(c2ccccc2)N1,0,,missing_label,,
3180,TOX29338,CCOC(=O)CC(=O)c1cc(F)c(Cl)nc1Cl,0.0,valid,CCOC(=O)CC(=O)c1cc(F)c(Cl)nc1Cl,CCOC(=O)CC(=O)c1cc(F)c(Cl)nc1Cl,c1ccncc1,0,,included_representative,M_3b9878ec6417cb4a,train
3181,TOX29339,CCC(C=O)CC,0.0,valid,CCC(C=O)CC,CCC(C=O)CC,__ACYCLIC__,0,,included_representative,M_821ab85891d56235,train
3182,TOX26108,CC(=O)NC(=O)c1ccccc1O,0.0,valid,CC(=O)NC(=O)c1ccccc1O,CC(=O)NC(=O)c1ccccc1O,c1ccccc1,0,,included_representative,M_40506ba0b047e8ac,train
3183,TOX26109,CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C,,valid,CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C,CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C,O=C(Nc1ccccc1)C1CCCN1,0,,missing_label,,
3184,TOX4947,BrCC(Br)C1CCC(Br)C(Br)C1,1.0,valid,BrCC(Br)C1CCC(Br)C(Br)C1,BrCC(Br)C1CCC(Br)C(Br)C1,C1CCCCC1,0,,included_representative,M_4cd8abf8adfe4341,calibration
3185,TOX4234,CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl,0.0,valid,CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl,CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl,O=c1cccnn1-c1ccccc1,0,,included_representative,M_ca82ffc672efeb88,train
3186,TOX4236,Brc1cc(Oc2cc(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br,0.0,valid,Brc1cc(Oc2cc(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br,Brc1cc(Oc2cc(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_c676475ba2ab1100,train
3187,TOX4942,OCC(Br)=C(Br)CO,,valid,OCC(Br)=C(Br)CO,OCC(Br)=C(Br)CO,__ACYCLIC__,0,,missing_label,,
3188,TOX4941,BrC/C=C/CBr,0.0,valid,BrC/C=C/CBr,BrCC=CCBr,__ACYCLIC__,0,,included_representative,M_cadb1e714a971895,train
3189,TOX4940,N#CC(Br)Br,0.0,valid,N#CC(Br)Br,N#CC(Br)Br,__ACYCLIC__,0,,included_representative,M_f3bcc43bb560eeb8,train
3190,TOX4239,CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl,1.0,valid,CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl,CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl,O=c1ocnn1-c1ccccc1,0,,included_representative,M_38704908c0253f9d,calibration
3191,TOX4238,CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-],1.0,valid,CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-],CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_a54056834620b3f7,train
3192,TOX28266,O=C1C(I)=CC(=C(c2cc(I)c(O)c(I)c2)c2ccccc2C(=O)O)C=C1I,1.0,valid,O=C1C(I)=CC(=C(c2cc(I)c(O)c(I)c2)c2ccccc2C(=O)O)C=C1I,O=C1C(I)=CC(=C(c2cc(I)c(O)c(I)c2)c2ccccc2C(=O)O)C=C1I,O=C1C=CC(=C(c2ccccc2)c2ccccc2)C=C1,0,,consistent_duplicate_collapsed,M_4189ecbdc2c73e34,calibration
3193,TOX15542,CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(OC)OC,0.0,valid,CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(OC)OC,CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(OC)OC,__ACYCLIC__,0,,included_representative,M_8d225e211590192c,train
3194,TOX7418,C=C(C#N)CCC#N,0.0,valid,C=C(C#N)CCC#N,C=C(C#N)CCC#N,__ACYCLIC__,0,,included_representative,M_52246e95799b4430,train
3195,TOX8022,BrCc1cccc(Oc2ccccc2)c1,,valid,BrCc1cccc(Oc2ccccc2)c1,BrCc1cccc(Oc2ccccc2)c1,c1ccc(Oc2ccccc2)cc1,0,,missing_label,,
3196,TOX7414,CC1(C)Cc2cccc(O)c2O1,0.0,valid,CC1(C)Cc2cccc(O)c2O1,CC1(C)Cc2cccc(O)c2O1,c1ccc2c(c1)CCO2,0,,included_representative,M_caa1e49477bd1c39,train
3197,TOX7416,SC1CCCCC1,,valid,SC1CCCCC1,SC1CCCCC1,C1CCCCC1,0,,missing_label,,
3198,TOX7412,CCCCOCCOCCOCCOCCO,0.0,valid,CCCCOCCOCCOCCOCCO,CCCCOCCOCCOCCOCCO,__ACYCLIC__,0,,included_representative,M_718590e35ec4a2d6,train
3199,TOX7413,O=S(=O)([O-])CCO,0.0,valid,O=S(=O)(O)CCO,O=S(=O)(O)CCO,__ACYCLIC__,0,,included_representative,M_2a148668ddfa7f9a,train
3200,TOX27508,Cc1ccc(OC(=O)c2ccccc2O)cc1,0.0,valid,Cc1ccc(OC(=O)c2ccccc2O)cc1,Cc1ccc(OC(=O)c2ccccc2O)cc1,O=C(Oc1ccccc1)c1ccccc1,0,,included_representative,M_5ee258da5a316b0a,test
3201,TOX8028,C=CCOCC(O)CS(=O)(=O)[O-],,valid,C=CCOCC(O)CS(=O)(=O)O,C=CCOCC(O)CS(=O)(=O)O,__ACYCLIC__,0,,missing_label,,
3202,TOX27505,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-],,valid,NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,c1ccc(Oc2ccccc2)cc1,0,,missing_label,M_5891247965af1de9,train
3203,TOX31429,COC(=O)CCCCC(CCSS/C(CCO)=C(\C)N(C=O)Cc1cnc(C)nc1N)SC(C)=O,,valid,COC(=O)CCCCC(CCSS/C(CCO)=C(\C)N(C=O)Cc1cnc(C)nc1N)SC(C)=O,COC(=O)CCCCC(CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N)SC(C)=O,c1cncnc1,0,,missing_label,,
3204,TOX31428,Cc1cc(=O)oc2cc(O[C@@H]3SC[C@@H](O)[C@H](O)[C@H]3O)ccc12,,valid,Cc1cc(=O)oc2cc(O[C@@H]3SC[C@@H](O)[C@H](O)[C@H]3O)ccc12,Cc1cc(=O)oc2cc(OC3SCC(O)C(O)C3O)ccc12,O=c1ccc2ccc(OC3CCCCS3)cc2o1,0,,missing_label,,
3205,TOX350,COc1ccc(C)cc1N,0.0,valid,COc1ccc(C)cc1N,COc1ccc(C)cc1N,c1ccccc1,0,,included_representative,M_5f0db5bb9682ae58,train
3206,TOX31425,CC(C)NC(=O)c1ccc(C=O)cc1,,valid,CC(C)NC(=O)c1ccc(C=O)cc1,CC(C)NC(=O)c1ccc(C=O)cc1,c1ccccc1,0,,missing_label,,
3207,TOX31424,CCCCOCCOC(=O)c1cccnc1,,valid,CCCCOCCOC(=O)c1cccnc1,CCCCOCCOC(=O)c1cccnc1,c1ccncc1,0,,missing_label,,
3208,TOX31427,Cc1ccc([N+](=O)[O-])c2c1O[Hg]2,,unsupported_parent_element,,,,0,,missing_label,,
3209,TOX31426,COc1cc(CC#N)cc(OC)c1OC,,valid,COc1cc(CC#N)cc(OC)c1OC,COc1cc(CC#N)cc(OC)c1OC,c1ccccc1,0,,missing_label,,
3210,TOX31421,CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,,valid,CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C1OC(C)=O,C1CCOC1,0,,missing_label,,
3211,TOX31420,CCC(=O)O[C@]1(C(=O)COC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]21C,,valid,CCC(=O)O[C@]1(C(=O)COC)[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]21C,CCC(=O)OC1(C(=O)COC)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC21C,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,,missing_label,,
3212,TOX31423,C#CC(C)(CC)OC(=O)c1ccccc1C(=O)O,,valid,C#CC(C)(CC)OC(=O)c1ccccc1C(=O)O,C#CC(C)(CC)OC(=O)c1ccccc1C(=O)O,c1ccccc1,0,,missing_label,,
3213,TOX31422,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,,valid,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,CCCCCOc1ccccc1C(=CSC)n1ccnc1,C=C(c1ccccc1)n1ccnc1,0,,missing_label,,
3214,TOX5540,CC[Hg]Sc1ccccc1C(=O)[O-],,unsupported_parent_element,,,,0,,missing_label,,
3215,TOX5542,C=C(C)C(=O)O,0.0,valid,C=C(C)C(=O)O,C=C(C)C(=O)O,__ACYCLIC__,0,,included_representative,M_b225e583df6a2c80,train
3216,TOX21200,CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O,0.0,valid,CC(CN=Cc1ccccc1O)N=Cc1ccccc1O,CC(CN=Cc1ccccc1O)N=Cc1ccccc1O,C(=NCCN=Cc1ccccc1)c1ccccc1,0,,included_representative,M_1064ab7c4da01e31,test
3217,TOX5548,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1,,valid,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1,c1ccc2c(c1)Sc1ccccc1N2CC1CCNC1,0,,missing_label,,
3218,TOX21201,CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1,,valid,CC1(C)C(C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2)[C@H]1C=C(Cl)Cl,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1,0,,missing_label,M_863ed85558a58226,train
3219,TOX21656,O=C(O)c1cc(Br)c(O)c(Br)c1,0.0,valid,O=C(O)c1cc(Br)c(O)c(Br)c1,O=C(O)c1cc(Br)c(O)c(Br)c1,c1ccccc1,0,,included_representative,M_4e3d9b8c860e9665,train
3220,TOX21654,CCCCC(CC)COC(=O)c1ccccc1,,valid,CCCCC(CC)COC(=O)c1ccccc1,CCCCC(CC)COC(=O)c1ccccc1,c1ccccc1,0,,missing_label,,
3221,TOX21653,COC(=O)c1c(C)cc(O)c(C)c1O,1.0,valid,COC(=O)c1c(C)cc(O)c(C)c1O,COC(=O)c1c(C)cc(O)c(C)c1O,c1ccccc1,0,,included_representative,M_4c4eb6ac001e7906,train
3222,TOX24496,CCCCCC1CCCC(=O)O1,0.0,valid,CCCCCC1CCCC(=O)O1,CCCCCC1CCCC(=O)O1,O=C1CCCCO1,0,,included_representative,M_0f46934dde72d6b5,test
3223,TOX21659,N#Cc1ccc(C(=O)O)cc1,0.0,valid,N#Cc1ccc(C(=O)O)cc1,N#Cc1ccc(C(=O)O)cc1,c1ccccc1,0,,included_representative,M_4958bd941dcc40f0,train
3224,TOX27769,NCCc1cc[nH]n1,0.0,valid,NCCc1cc[nH]n1,NCCc1cc[nH]n1,c1cn[nH]c1,0,,included_representative,M_3c9cf06f9d4dafb1,test
3225,TOX27768,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,0.0,valid,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,O=c1ccn(C2CC2)c2cc(N3CCNCC3)ccc12,0,,included_representative,M_9c91de0a46f0501d,calibration
3226,TOX27765,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,,valid,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1,c1ccc(C(OCCC2CCCN2)c2ccccc2)cc1,0,,missing_label,,
3227,TOX27764,Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O,0.0,valid,Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O,Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O,O=C(OCCN1CCCCC1)c1cccc2c(=O)cc(-c3ccccc3)oc12,0,,included_representative,M_d463b83201f69d02,test
3228,TOX27767,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,0.0,valid,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1,0,,included_representative,M_7c5825b9b7eaad34,train
3229,TOX27766,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2,,valid,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2,O=C(CCN1CCOCC1)N1c2ccccc2Sc2ccccc21,0,,missing_label,,
3230,TOX27761,N[C@@H]1C[C@H]1c1ccccc1,,valid,N[C@@H]1C[C@H]1c1ccccc1,NC1CC1c1ccccc1,c1ccc(C2CC2)cc1,0,,missing_label,,
3231,TOX27760,CNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc1ccccc1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
3232,TOX27763,CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,,valid,CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,c1ccc2c(c1)Nc1ccccc1S2,0,,missing_label,,
3233,TOX27762,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,0.0,valid,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,0,,included_representative,M_06b42fead36ad586,calibration
3234,TOX18939,NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,1.0,valid,NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,__ACYCLIC__,0,,included_representative,M_6a78ec62602000d0,train
3235,TOX9315,CCC(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,1.0,valid,CCC(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,CCC(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,c1ccccc1,0,,included_representative,M_e80d2c6737c0cb67,train
3236,TOX9317,C=CC(C)CCCC(C)(C)O,0.0,valid,C=CC(C)CCCC(C)(C)O,C=CC(C)CCCC(C)(C)O,__ACYCLIC__,0,,included_representative,M_be9bd2eaa59b6e4e,train
3237,TOX6167,Cc1cccc(C#N)c1,,valid,Cc1cccc(C#N)c1,Cc1cccc(C#N)c1,c1ccccc1,0,,missing_label,,
3238,TOX9310,CC(C)(C)CC(C)(C)c1ccc(Nc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1,0.0,valid,CC(C)(C)CC(C)(C)c1ccc(Nc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1,CC(C)(C)CC(C)(C)c1ccc(Nc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1,c1ccc(Nc2ccccc2)cc1,0,,included_representative,M_b3e361d587f54eaa,calibration
3239,TOX1364,Cc1ccccc1N,0.0,valid,Cc1ccccc1N,Cc1ccccc1N,c1ccccc1,0,,included_representative,M_ab9139a165f23db4,train
3240,TOX9649,NCc1cccc(CN)c1,0.0,valid,NCc1cccc(CN)c1,NCc1cccc(CN)c1,c1ccccc1,0,,included_representative,M_c7c63df1a42eac8a,train
3241,TOX5152,COC(=O)CCC(=O)OC,0.0,valid,COC(=O)CCC(=O)OC,COC(=O)CCC(=O)OC,__ACYCLIC__,0,,included_representative,M_45e589cda30a7f34,train
3242,TOX5150,COP(=O)(O)OC,0.0,valid,COP(=O)(O)OC,COP(=O)(O)OC,__ACYCLIC__,0,,included_representative,M_79611218271e141b,train
3243,TOX5156,CNC(=O)NC,0.0,valid,CNC(=O)NC,CNC(=O)NC,__ACYCLIC__,0,,included_representative,M_0beb10966a42b476,train
3244,TOX21909,Cl[Dy](Cl)Cl,,no_carbon_parent,,,,0,,missing_label,,
3245,TOX25623,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,,valid,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,O=c1ccn2c3c(cccc13)CCC2,0,,missing_label,,
3246,TOX25626,O=C(O)CCNC(=O)c1ccccc1,0.0,valid,O=C(O)CCNC(=O)c1ccccc1,O=C(O)CCNC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_373fa2afecd0d979,train
3247,TOX25624,OCC(O)CN1CCN(c2ccccc2)CC1,0.0,valid,OCC(O)CN1CCN(c2ccccc2)CC1,OCC(O)CN1CCN(c2ccccc2)CC1,c1ccc(N2CCNCC2)cc1,0,,included_representative,M_97e617f9d152ebd2,train
3248,TOX25625,CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1,0.0,valid,CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1,CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1,c1ccc2[nH]cnc2c1,0,,included_representative,M_cd7abd12070d14fc,calibration
3249,TOX21132,Cc1cc(C)c(C=C2C(=O)Nc3ccccc32)[nH]1,1.0,valid,C=c1cc(C)[nH]c1=Cc1c(O)[nH]c2ccccc12,C=c1cc(C)[nH]c1=Cc1c(O)[nH]c2ccccc12,C=c1cc[nH]c1=Cc1c[nH]c2ccccc12,0,,included_representative,M_c6151b37b859aff1,calibration
3250,TOX25428,CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1,0.0,valid,CCC[C@@H]1CC(C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1,CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1,O=C(NCC1CCCCO1)C1CCCN1,0,,included_representative,M_500b6f9f1ae09736,test
3251,TOX20236,O=c1cc(CO)occ1O,0.0,valid,O=c1cc(CO)occ1O,O=c1cc(CO)occ1O,O=c1ccocc1,0,,included_representative,M_75f4d6d4f5276890,test
3252,TOX20234,Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1,0.0,valid,Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1,Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1,c1ccc(-c2ncncn2)cc1,0,,included_representative,M_b9dfd3b064a96d4f,test
3253,TOX919,NC(=S)Nc1cccc2ccccc12,0.0,valid,NC(=S)Nc1cccc2ccccc12,NC(=S)Nc1cccc2ccccc12,c1ccc2ccccc2c1,0,,included_representative,M_cbd44592200e5ebd,test
3254,TOX918,c1ccc2cc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)ccc2c1,0.0,valid,c1ccc2cc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)ccc2c1,c1ccc2cc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)ccc2c1,c1ccc2cc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)ccc2c1,0,,included_representative,M_1c2213a964c13ffc,calibration
3255,TOX913,c1ccc2ccccc2c1,0.0,valid,c1ccc2ccccc2c1,c1ccc2ccccc2c1,c1ccc2ccccc2c1,0,,included_representative,M_a896d495b04a450b,test
3256,TOX912,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,0.0,valid,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,O=c1cc[nH]c2ncccc12,0,,included_representative,M_50eb2a1561f94534,test
3257,TOX911,CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O,0.0,valid,CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O,CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O,c1ccc(C2CCCc3ccccc32)cc1,0,,included_representative,M_9de8cdfcd7e8b4b4,test
3258,TOX910,CS(=O)(=O)OCCCCOS(C)(=O)=O,0.0,valid,CS(=O)(=O)OCCCCOS(C)(=O)=O,CS(=O)(=O)OCCCCOS(C)(=O)=O,__ACYCLIC__,0,,included_representative,M_b5e5f50ee1045090,train
3259,TOX917,NCCNc1cccc2ccccc12,,valid,NCCNc1cccc2ccccc12,NCCNc1cccc2ccccc12,c1ccc2ccccc2c1,0,,missing_label,,
3260,TOX916,Nc1cccc2c(N)cccc12,1.0,valid,Nc1cccc2c(N)cccc12,Nc1cccc2c(N)cccc12,c1ccc2ccccc2c1,0,,included_representative,M_2d1526facc27ee52,test
3261,TOX915,O=C(O)Cc1cccc2ccccc12,0.0,valid,O=C(O)Cc1cccc2ccccc12,O=C(O)Cc1cccc2ccccc12,c1ccc2ccccc2c1,0,,consistent_duplicate_collapsed,M_83204d7da64e16fd,test
3262,TOX914,NC(=O)Cc1cccc2ccccc12,0.0,valid,NC(=O)Cc1cccc2ccccc12,NC(=O)Cc1cccc2ccccc12,c1ccc2ccccc2c1,0,,included_representative,M_613d5023a25a028a,test
3263,TOX25954,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1,0.0,valid,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1,CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1,C1=CCCCC1,0,,included_representative,M_0a3f8fbf6a6351b1,calibration
3264,TOX2096,CCCSSCCC,0.0,valid,CCCSSCCC,CCCSSCCC,__ACYCLIC__,0,,included_representative,M_83ed5fdb7b938a28,train
3265,TOX25956,C=Cc1c(C)c2cc3nc(c(CC(=O)[O-])c4[n-]c(cc5nc(cc1[n-]2)c(C)c5CC)c(C)c4C(=O)[O-])C(CCC(=O)[O-])C3C.[Cu+2],0.0,valid,CC=c1c(C)c2[nH]c1=Cc1[nH]c(c(C(=O)O)c1C)C(=CC(=O)O)C1=NC(=Cc3[nH]c(c(=CC)c3C)=C2)C(C)C1CCC(=O)O,CC=c1c(C)c2[nH]c1=Cc1[nH]c(c(C(=O)O)c1C)C(=CC(=O)O)C1=NC(=Cc3[nH]c(c(=CC)c3C)=C2)C(C)C1CCC(=O)O,[CH]=C1C2=NC(=Cc3cc(=C)c([nH]3)=Cc3cc(=[CH])c([nH]3)=Cc3ccc1[nH]3)CC2,1,,included_representative,M_000b712b44f03c46,calibration
3266,TOX25485,CCC1(c2cccc(O)c2)CCCCN(C)C1,,valid,CCC1(c2cccc(O)c2)CCCCN(C)C1,CCC1(c2cccc(O)c2)CCCCN(C)C1,c1ccc(C2CCCCNC2)cc1,0,,missing_label,,
3267,TOX25950,CC(C)C[C@H](CN)CC(=O)O,0.0,valid,CC(C)C[C@H](CN)CC(=O)O,CC(C)CC(CN)CC(=O)O,__ACYCLIC__,0,,included_representative,M_1d2d449d18d89a3a,train
3268,TOX25951,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,,valid,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,c1cc2c(c3c1CCC3)CCO2,0,,missing_label,,
3269,TOX25480,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)C(O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,0.0,valid,NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,NCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(O)C2O)C(N)C(O)C1O,C1CCC(OC2CCCCC2OC2CCCO2)OC1,0,,included_representative,M_12f0aa465c5efee5,test
3270,TOX25953,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,1.0,valid,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC,O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2cc(OC(=O)N4CCC(N5CCCCC5)CC4)ccc2nc1-3,0,,included_representative,M_fb515519f2684933,train
3271,TOX25958,CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2,,valid,CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2,CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2,O=C1c2ccccc2-c2ccccc21,0,,missing_label,,
3272,TOX25959,O=C(CCCCCCCCCCCCC1CCCC1)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCCCCCCCCCCCC3CCCC3)cc2)cc1,0.0,valid,O=C(CCCCCCCCCCCCC1CCCC1)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCCCCCCCCCCCC3CCCC3)cc2)cc1,O=C(CCCCCCCCCCCCC1CCCC1)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCCCCCCCCCCCC3CCCC3)cc2)cc1,O=C(CCCCCCCCCCCCC1CCCC1)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCCCCCCCCCCCC3CCCC3)cc2)cc1,0,,included_representative,M_37bf3ef8f849474a,test
3273,TOX25488,Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O,0.0,valid,Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O,Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O,c1ccccc1,0,,included_representative,M_46ef93c8bb5cf785,train
3274,TOX3411,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1,1.0,valid,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1,O=C1Nc2ccccc2C1(c1ccccc1)c1ccccc1,0,,included_representative,M_6864a1f37539a9ea,train
3275,TOX3413,CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C,,valid,CC(=O)OC1=C2C(C)[C@@H](OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C,CC(=O)OC1=C2C(C)C(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)CC(O)(C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C1=O)C2(C)C,O=C(CC(NC(=O)c1ccccc1)c1ccccc1)OC1CC2=CC(=O)C3CCC4OCC4C3C(OC(=O)c3ccccc3)C(C2)C1,0,,missing_label,,
3276,TOX3414,NCCC(O)(P(=O)(O)O)P(=O)(O)O,,valid,NCCC(O)(P(=O)(O)O)P(=O)(O)O,NCCC(O)(P(=O)(O)O)P(=O)(O)O,__ACYCLIC__,0,,missing_label,,
3277,TOX3415,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1,0.0,valid,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1,CC(=O)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1[N+]1(C)CCCCC1,C1CC[NH+](C2CCC3CCC4C5CC([NH+]6CCCCC6)CC5CCC4C3C2)CC1,0,,included_representative,M_50e66cab2e161f82,calibration
3278,TOX3416,COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,0.0,valid,COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,c1ccc(C[SH+]c2nc3ccccc3[nH]2)nc1,0,,consistent_duplicate_collapsed,M_c65140f4ef2a3f5a,calibration
3279,TOX1754,CC1(C)NC(=O)NC1=O,0.0,valid,CC1(C)NC(=O)NC1=O,CC1(C)NC(=O)NC1=O,O=C1CNC(=O)N1,0,,included_representative,M_ee246308881cd6e8,test
3280,TOX3419,CC1OC(C)OC(C)O1,0.0,valid,CC1OC(C)OC(C)O1,CC1OC(C)OC(C)O1,C1OCOCO1,0,,included_representative,M_6555303dd1f1729a,calibration
3281,TOX24681,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,0.0,valid,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,c1ccc2ncccc2c1,0,,included_representative,M_4fb5a694f537eaa6,train
3282,TOX24680,NCCCN(CCO)CCO,0.0,valid,NCCCN(CCO)CCO,NCCCN(CCO)CCO,__ACYCLIC__,0,,included_representative,M_8057754c7e25fd78,train
3283,TOX4505,Nc1ccccn1,,valid,Nc1ccccn1,Nc1ccccn1,c1ccncc1,0,,missing_label,,
3284,TOX24685,CCOc1ccc(OCC)c(Cl)c1,,valid,CCOc1ccc(OCC)c(Cl)c1,CCOc1ccc(OCC)c(Cl)c1,c1ccccc1,0,,missing_label,,
3285,TOX24684,O=C([O-])C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1,0.0,valid,O=C(O)c1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2)[nH]1,O=C(O)c1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2)[nH]1,O=c1cc[nH]n1-c1ccccc1,0,,consistent_duplicate_collapsed,M_2fe0979a692f031c,train
3286,TOX1672,N#CC(Cl)(Cl)Cl,,valid,N#CC(Cl)(Cl)Cl,N#CC(Cl)(Cl)Cl,__ACYCLIC__,0,,missing_label,,
3287,TOX1671,NC(=O)C(Cl)(Cl)Cl,0.0,valid,NC(=O)C(Cl)(Cl)Cl,NC(=O)C(Cl)(Cl)Cl,__ACYCLIC__,0,,included_representative,M_ae53e6e1a00d26cd,train
3288,TOX4503,Nc1nc(-c2ccccc2)cs1,1.0,valid,Nc1nc(-c2ccccc2)cs1,Nc1nc(-c2ccccc2)cs1,c1ccc(-c2cscn2)cc1,0,,included_representative,M_2d028c8124acf2ff,train
3289,TOX1679,CC(=O)C(Cl)(Cl)Cl,1.0,valid,CC(=O)C(Cl)(Cl)Cl,CC(=O)C(Cl)(Cl)Cl,__ACYCLIC__,0,,included_representative,M_4eb55b058bfef937,train
3290,TOX2320,C(=C(c1ccccc1)c1ccccc1)c1ccccc1,1.0,valid,C(=C(c1ccccc1)c1ccccc1)c1ccccc1,C(=C(c1ccccc1)c1ccccc1)c1ccccc1,C(=C(c1ccccc1)c1ccccc1)c1ccccc1,0,,included_representative,M_c9ba49f8e5c7b1af,train
3291,TOX1928,CCOCCOC(C)=O,0.0,valid,CCOCCOC(C)=O,CCOCCOC(C)=O,__ACYCLIC__,0,,included_representative,M_1cd93ce94648705a,train
3292,TOX1929,CCCCCCBr,0.0,valid,CCCCCCBr,CCCCCCBr,__ACYCLIC__,0,,included_representative,M_3f9ad254558b62bd,train
3293,TOX2325,Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1,1.0,valid,Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1,Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_d7bb100b76ae6a28,calibration
3294,TOX2326,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,0.0,valid,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12,0,,included_representative,M_7ee1f4b0fe7c2f8f,calibration
3295,TOX1922,CCNCCO,0.0,valid,CCNCCO,CCNCCO,__ACYCLIC__,0,,included_representative,M_6e3daf58b39d6a53,train
3296,TOX1923,C1CCCCC1,0.0,valid,C1CCCCC1,C1CCCCC1,C1CCCCC1,0,,included_representative,M_a21c4f64dcc59dd2,calibration
3297,TOX4500,Nc1cc(S(=O)(=O)O)ccc1O,0.0,valid,Nc1cc(S(=O)(=O)O)ccc1O,Nc1cc(S(=O)(=O)O)ccc1O,c1ccccc1,0,,included_representative,M_4386a35d0c4c0259,train
3298,TOX7262,c1ccncc1,0.0,valid,c1ccncc1,c1ccncc1,c1ccncc1,0,,included_representative,M_75c7a4b0b41e4390,train
3299,TOX1925,C1OCOCO1,0.0,valid,C1OCOCO1,C1OCOCO1,C1OCOCO1,0,,included_representative,M_e794bb73456d53e4,calibration
3300,TOX7781,O=S(=O)([O-])c1ccc(Nc2nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(S(=O)(=O)[O-])cc6)nc(N(CCO)CCO)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N(CCO)CCO)n2)cc1,0.0,valid,O=S(=O)(O)c1ccc(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6ccc(S(=O)(=O)O)cc6)nc(N(CCO)CCO)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)nc(N(CCO)CCO)n2)cc1,O=S(=O)(O)c1ccc(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6ccc(S(=O)(=O)O)cc6)nc(N(CCO)CCO)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)nc(N(CCO)CCO)n2)cc1,C(=Cc1ccc(Nc2ncnc(Nc3ccccc3)n2)cc1)c1ccc(Nc2ncnc(Nc3ccccc3)n2)cc1,0,,included_representative,M_411dab647dfdad7f,calibration
3301,TOX13264,FB(F)F,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
3302,TOX24533,Clc1ccccc1-c1ccccc1Cl,1.0,valid,Clc1ccccc1-c1ccccc1Cl,Clc1ccccc1-c1ccccc1Cl,c1ccc(-c2ccccc2)cc1,0,,included_representative,M_ebd8063777abe4f3,train
3303,TOX2007,CCCCOCCCC,0.0,valid,CCCCOCCCC,CCCCOCCCC,__ACYCLIC__,0,,included_representative,M_f99821712fb3f5b3,train
3304,TOX24535,O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21,0.0,valid,O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21,O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21,O=C1c2ccccc2C(=O)c2ccccc21,0,,included_representative,M_cf73ce3aa20c4901,test
3305,TOX24534,CC(=O)Oc1ccc(C(C)=O)cc1,,valid,CC(=O)Oc1ccc(C(C)=O)cc1,CC(=O)Oc1ccc(C(C)=O)cc1,c1ccccc1,0,,missing_label,,
3306,TOX24537,CC(C)c1ccc2c(C(C)C)cc(C(C)C)c(S(=O)(=O)[O-])c2c1,0.0,valid,CC(C)c1ccc2c(C(C)C)cc(C(C)C)c(S(=O)(=O)O)c2c1,CC(C)c1ccc2c(C(C)C)cc(C(C)C)c(S(=O)(=O)O)c2c1,c1ccc2ccccc2c1,0,,included_representative,M_4eac3683541c83f5,test
3307,TOX24536,CC(=O)c1cc(C(C)(C)C)cc2c1CCC2(C)C,1.0,valid,CC(=O)c1cc(C(C)(C)C)cc2c1CCC2(C)C,CC(=O)c1cc(C(C)(C)C)cc2c1CCC2(C)C,c1ccc2c(c1)CCC2,0,,included_representative,M_726d7220e034b496,calibration
3308,TOX24538,CCN(CCC#N)c1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1,,valid,CCN(CCC#N)c1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1,CCN(CCC#N)c1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1,c1ccc(N=Nc2ccccc2)cc1,0,,missing_label,,
3309,TOX5053,CCCCC(CC)CNCC(CC)CCCC,0.0,valid,CCCCC(CC)CNCC(CC)CCCC,CCCCC(CC)CNCC(CC)CCCC,__ACYCLIC__,0,,included_representative,M_a9c91ba7949c4a36,train
3310,TOX27907,CCCCn1cc[n+](C)c1C,0.0,valid,CCCCn1cc[n+](C)c1C,CCCCn1cc[n+](C)c1C,c1c[nH+]c[nH]1,0,,included_representative,M_6eb5fa42c1b8774b,test
3311,TOX27880,CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])C(F)(F)F,1.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
3312,TOX1029,CN(C)N=O,0.0,valid,CN(C)N=O,CN(C)N=O,__ACYCLIC__,0,,included_representative,M_26c934b5063a6bfe,train
3313,TOX1028,CCN(CC)N=O,0.0,valid,CCN(CC)N=O,CCN(CC)N=O,__ACYCLIC__,0,,included_representative,M_5556f2c81e9d2a41,train
3314,TOX27889,CCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,,multiple_carbon_fragments,,,,0,,missing_label,,
3315,TOX269,CCC(Cl)CCC(Cl)C(Cl)CC(Cl)C(Cl)C(Cl)CCl,,valid,CCC(Cl)CCC(Cl)C(Cl)CC(Cl)C(Cl)C(Cl)CCl,CCC(Cl)CCC(Cl)C(Cl)CC(Cl)C(Cl)C(Cl)CCl,__ACYCLIC__,0,,missing_label,,
3316,TOX268,O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,0.0,valid,O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,C1=CC2CCC1C2,0,,included_representative,M_3b229494d40048df,train
3317,TOX261,OC(O)C(Cl)(Cl)Cl,0.0,valid,OC(O)C(Cl)(Cl)Cl,OC(O)C(Cl)(Cl)Cl,__ACYCLIC__,0,,included_representative,M_ecb48200993ea30d,train
3318,TOX260,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O,,valid,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,C1CCC2C(C1)CCC1C3CCCC3CCC21,0,,missing_label,,
3319,TOX263,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,0.0,valid,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,c1ccccc1,0,,included_representative,M_87c43cfe895b099d,train
3320,TOX262,Nc1cc(Cl)cc(C(=O)O)c1Cl,0.0,valid,Nc1cc(Cl)cc(C(=O)O)c1Cl,Nc1cc(Cl)cc(C(=O)O)c1Cl,c1ccccc1,0,,included_representative,M_c6b581b477de2a58,train
3321,TOX265,O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,0.0,valid,O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,c1ccccc1,0,,included_representative,M_1095b942d335a4ed,train
3322,TOX267,ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@H](CC(Cl)[C@@H]3Cl)C1(Cl)C2(Cl)Cl,1.0,valid,ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@@H](Cl)C(Cl)C[C@@H]3C1(Cl)C2(Cl)Cl,ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl,C1=CC2CC1C1CCCC21,0,,consistent_duplicate_collapsed,M_329f99b59ac18448,test
3323,TOX266,O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl,1.0,valid,O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl,O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl,O=C1C=CC(=O)C=C1,0,,included_representative,M_44c40e296526df3f,calibration
3324,TOX29109,CCCCCCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F,1.0,valid,CCCCCCCCCCCCn1cc[n+](C)c1,CCCCCCCCCCCCn1cc[n+](C)c1,c1c[nH+]c[nH]1,1,,included_representative,M_ab52baeef953c54e,test
3325,TOX29108,CCCCCCn1cc[n+](C)c1.F[B-](F)(F)F,0.0,valid,CCCCCCn1cc[n+](C)c1,CCCCCCn1cc[n+](C)c1,c1c[nH+]c[nH]1,1,,included_representative,M_6aec959e0250758a,test
3326,TOX29107,CCCn1cc[n+](C)c1.F[B-](F)(F)F,0.0,valid,CCCn1cc[n+](C)c1,CCCn1cc[n+](C)c1,c1c[nH+]c[nH]1,1,,consistent_duplicate_collapsed,M_4f46a033f566bda8,test
3327,TOX29103,CCCn1cc[n+](C)c1C,,valid,CCCn1cc[n+](C)c1C,CCCn1cc[n+](C)c1C,c1c[nH+]c[nH]1,0,,missing_label,,
3328,TOX29101,c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1,,valid,c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1,c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1,c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1,0,,missing_label,,
3329,TOX29100,CCCC[P+](CC)(CCCC)CCCC.CCOP(=O)([O-])OCC,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
3330,TOX21487,CCC(C)(CCCC(C)C)OC(C)=O,0.0,valid,CCC(C)(CCCC(C)C)OC(C)=O,CCC(C)(CCCC(C)C)OC(C)=O,__ACYCLIC__,0,,included_representative,M_9168cc645714b98c,train
3331,TOX21484,CC/C=C\CCOC(C)=O,0.0,valid,CC/C=C\CCOC(C)=O,CCC=CCCOC(C)=O,__ACYCLIC__,0,,included_representative,M_fae6864acfbf1b3c,train
3332,TOX5975,CC(C)=C1CC[C@@H](C)CC1=O,0.0,valid,CC(C)=C1CC[C@@H](C)CC1=O,CC(C)=C1CCC(C)CC1=O,C=C1CCCCC1=O,0,,included_representative,M_3c59cef35fef4dff,train
3333,TOX5972,CC/C=C1/OC(=O)c2ccccc21,0.0,valid,CC/C=C1/OC(=O)c2ccccc21,CCC=C1OC(=O)c2ccccc21,C=C1OC(=O)c2ccccc21,0,,included_representative,M_7270dafeaf3de2e5,calibration
3334,TOX6161,Cc1ccccc1C(=O)O,0.0,valid,Cc1ccccc1C(=O)O,Cc1ccccc1C(=O)O,c1ccccc1,0,,included_representative,M_748fe0e541dee128,train
3335,TOX26599,CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1,,valid,CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1,CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1,O=c1ccn(-c2ccccc2)c2cc(N3CCNCC3)ccc12,0,,missing_label,,
3336,TOX26594,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,,valid,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,c1ccncc1,0,,missing_label,,
3337,TOX26597,N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,0.0,valid,N=C(N)NCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,N=C(N)NCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,O=C1CNC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)CCSSCC(C(=O)N2CCCC2)NC(=O)CN1,0,,included_representative,M_f41f35086f82f769,calibration
3338,TOX26591,CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21,,valid,CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21,CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21,C(=Cc1[nH+]c2ccccc2s1)C=C1Nc2ccccc2S1,0,,missing_label,,
3339,TOX26593,CC(C)=CCC/C(C)=C/C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C\C=C(/C)CCC=C(C)C,0.0,valid,CC(C)=CCC/C(C)=C/C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C\C=C(/C)CCC=C(C)C,CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C,__ACYCLIC__,0,,included_representative,M_42229333bfb19a12,train
3340,TOX6954,O=C1c2ccccc2C(=O)N1CO,0.0,valid,O=C1c2ccccc2C(=O)N1CO,O=C1c2ccccc2C(=O)N1CO,O=C1NC(=O)c2ccccc21,0,,included_representative,M_4cc501a616eb47e8,test
3341,TOX6955,O=c1[nH]c2ccccc2c(=O)o1,0.0,valid,O=c1[nH]c2ccccc2c(=O)o1,O=c1[nH]c2ccccc2c(=O)o1,O=c1[nH]c2ccccc2c(=O)o1,0,,included_representative,M_70cc0081352c068c,calibration
3342,TOX9312,O=C(O)c1ccc2cc(O)ccc2c1,0.0,valid,O=C(O)c1ccc2cc(O)ccc2c1,O=C(O)c1ccc2cc(O)ccc2c1,c1ccc2ccccc2c1,0,,included_representative,M_d24461ce8d69ea64,test
3343,TOX22681,C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1C23OO4,,valid,C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1C24OO3,CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4,C1CC2CCOC3OC4CCC(C1)C23OO4,0,,missing_label,,
3344,TOX25424,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21,0.0,valid,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21,O=c1cc[nH]c2nc(N3CCCC3)ncc12,0,,included_representative,M_bf6f20f32157b127,calibration
3345,TOX6169,Cc1ccc(C#N)cc1,,valid,Cc1ccc(C#N)cc1,Cc1ccc(C#N)cc1,c1ccccc1,0,,missing_label,,
3346,TOX27938,Oc1ccc(Cc2ccccc2)cc1,1.0,valid,Oc1ccc(Cc2ccccc2)cc1,Oc1ccc(Cc2ccccc2)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_65698dbdfcd8e491,calibration
3347,TOX25425,COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,,valid,COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,O=C(OCCCN1CCCN(CCCOC(=O)c2ccccc2)CC1)c1ccccc1,0,,missing_label,,
3348,TOX12813,CCC(O)C(C)(C)C,0.0,valid,CCC(O)C(C)(C)C,CCC(O)C(C)(C)C,__ACYCLIC__,0,,included_representative,M_3f0740493ae314ea,train
3349,TOX12811,CCC(C)(C)C(=O)O,0.0,valid,CCC(C)(C)C(=O)O,CCC(C)(C)C(=O)O,__ACYCLIC__,0,,included_representative,M_ae934a242ea81ad7,train
3350,TOX26101,Cc1cc(O)c2c3c4c(cc(O)c13)C(C)(C)C(=O)c1c(O)cc(O)c(c1-4)C2=O,1.0,valid,Cc1cc(=O)c2c(O)c3c(=O)cc(O)c4c3c3c(cc(O)c1c23)C(C)(C)C=4O,Cc1cc(=O)c2c(O)c3c(=O)cc(O)c4c3c3c(cc(O)c1c23)C(C)(C)C=4O,O=c1ccc2c3c1cc1c(=O)ccc4ccc(c3c41)CC=2,0,,included_representative,M_345f93d7eab9ee88,calibration
3351,TOX24412,CC1CN(c2ccccc2)NC1=O,0.0,valid,CC1CN(c2ccccc2)NC1=O,CC1CN(c2ccccc2)NC1=O,O=C1CCN(c2ccccc2)N1,0,,included_representative,M_98be3a855f8beac0,train
3352,TOX24413,CCN1CCCC1=O,0.0,valid,CCN1CCCC1=O,CCN1CCCC1=O,O=C1CCCN1,0,,included_representative,M_ae3fe82c7152a14b,test
3353,TOX24410,O=S(=O)([O-])c1cc(O)ccc1O,0.0,valid,O=S(=O)(O)c1cc(O)ccc1O,O=S(=O)(O)c1cc(O)ccc1O,c1ccccc1,0,,included_representative,M_8cd5eef90e347131,train
3354,TOX1319,ClC(Cl)=C(Cl)Cl,0.0,valid,ClC(Cl)=C(Cl)Cl,ClC(Cl)=C(Cl)Cl,__ACYCLIC__,0,,included_representative,M_41d107c2f73d4ad3,train
3355,TOX1318,ClC(Cl)C(Cl)Cl,0.0,valid,ClC(Cl)C(Cl)Cl,ClC(Cl)C(Cl)Cl,__ACYCLIC__,0,,included_representative,M_818410ccd337062f,train
3356,TOX1315,Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2,,valid,Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2,Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2,c1ccc2c(c1)Oc1ccccc1O2,0,,missing_label,,
3357,TOX1314,Nc1cc(Cl)c(-c2cc(Cl)c(N)cc2Cl)cc1Cl,1.0,valid,Nc1cc(Cl)c(-c2cc(Cl)c(N)cc2Cl)cc1Cl,Nc1cc(Cl)c(-c2cc(Cl)c(N)cc2Cl)cc1Cl,c1ccc(-c2ccccc2)cc1,0,,included_representative,M_fc57b0c76be0dce3,train
3358,TOX1317,ClCC(Cl)(Cl)Cl,0.0,valid,ClCC(Cl)(Cl)Cl,ClCC(Cl)(Cl)Cl,__ACYCLIC__,0,,included_representative,M_0e1a415bf2fb244c,train
3359,TOX1316,O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl,1.0,valid,O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl,O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl,O=S(=O)(c1ccccc1)c1ccccc1,0,,included_representative,M_3226e463ab4d49bf,train
3360,TOX4143,O=C=NCCCCCCN=C=O,0.0,valid,O=C=NCCCCCCN=C=O,O=C=NCCCCCCN=C=O,__ACYCLIC__,0,,included_representative,M_06ad616fccceb47a,train
3361,TOX1312,Nc1ccc(-c2ccc(N)c(N)c2)cc1N,1.0,valid,Nc1ccc(-c2ccc(N)c(N)c2)cc1N,Nc1ccc(-c2ccc(N)c(N)c2)cc1N,c1ccc(-c2ccccc2)cc1,0,,included_representative,M_e17da0512fd91b8b,train
3362,TOX9128,OCC1CCCO1,0.0,valid,OCC1CCCO1,OCC1CCCO1,C1CCOC1,0,,included_representative,M_199c63b47e3551b2,calibration
3363,TOX9122,O=C(OC(=O)c1ccccc1)c1ccccc1,0.0,valid,O=C(OC(=O)c1ccccc1)c1ccccc1,O=C(OC(=O)c1ccccc1)c1ccccc1,O=C(OC(=O)c1ccccc1)c1ccccc1,0,,included_representative,M_bd581d87e4f7a623,test
3364,TOX9120,Oc1ccc(-c2ccc(O)cc2)cc1,1.0,valid,Oc1ccc(-c2ccc(O)cc2)cc1,Oc1ccc(-c2ccc(O)cc2)cc1,c1ccc(-c2ccccc2)cc1,0,,included_representative,M_97b3f02fe25eeeb1,train
3365,TOX9127,CCOC(=O)C(C)O,0.0,valid,CCOC(=O)C(C)O,CCOC(=O)C(C)O,__ACYCLIC__,0,,included_representative,M_9961ea2cbb115a7b,train
3366,TOX9124,Cc1cc(C)c(C)cc1C,0.0,valid,Cc1cc(C)c(C)cc1C,Cc1cc(C)c(C)cc1C,c1ccccc1,0,,included_representative,M_dd5b0229099dcd74,train
3367,TOX17555,CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,1.0,valid,CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,O=C(CNc1ccccc1)OCc1cccc(Oc2ccccc2)c1,0,,consistent_duplicate_collapsed,M_7a997c50f61daed9,test
3368,TOX17551,CN(C)C(=O)Nc1ccccc1,0.0,valid,CN(C)C(=O)Nc1ccccc1,CN(C)C(=O)Nc1ccccc1,c1ccccc1,0,,included_representative,M_ddc2ea0628890f77,train
3369,TOX17806,Nc1nc(N)nc(Cl)n1,0.0,valid,Nc1nc(N)nc(Cl)n1,Nc1nc(N)nc(Cl)n1,c1ncncn1,0,,included_representative,M_91a37429a094820b,train
3370,TOX17553,O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1,1.0,valid,O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1,O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_249cb95cb017895c,train
3371,TOX4499,Nc1ccc(O)cc1,1.0,valid,Nc1ccc(O)cc1,Nc1ccc(O)cc1,c1ccccc1,0,,included_representative,M_88661e68b4a234cd,train
3372,TOX4498,Nc1ccccc1O,1.0,valid,Nc1ccccc1O,Nc1ccccc1O,c1ccccc1,0,,included_representative,M_4e67e73c3b9407ab,train
3373,TOX18922,CC(C)(c1cc(Br)c(OCCO)c(Br)c1)c1cc(Br)c(OCCO)c(Br)c1,1.0,valid,CC(C)(c1cc(Br)c(OCCO)c(Br)c1)c1cc(Br)c(OCCO)c(Br)c1,CC(C)(c1cc(Br)c(OCCO)c(Br)c1)c1cc(Br)c(OCCO)c(Br)c1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_64a33a12272d3777,calibration
3374,TOX4491,Nc1nc2ccc([N+](=O)[O-])cc2s1,1.0,valid,Nc1nc2ccc([N+](=O)[O-])cc2s1,Nc1nc2ccc([N+](=O)[O-])cc2s1,c1ccc2scnc2c1,0,,included_representative,M_f90a47ddcf02144b,test
3375,TOX4497,Nc1cccc(O)c1,0.0,valid,Nc1cccc(O)c1,Nc1cccc(O)c1,c1ccccc1,0,,included_representative,M_34cab2c18efe63ab,train
3376,TOX1493,CC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C1=O,1.0,valid,CC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C1=O,CC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C1=O,O=C1C=CC(=O)C=C1,0,,included_representative,M_0b1fdea4d186ffd3,calibration
3377,TOX24948,COC(=O)c1cc(Cl)ccc1[N+](=O)[O-],0.0,valid,COC(=O)c1cc(Cl)ccc1[N+](=O)[O-],COC(=O)c1cc(Cl)ccc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_9cfd9cc966551c67,train
3378,TOX24949,CCC1(CO)COCOC1,,valid,CCC1(CO)COCOC1,CCC1(CO)COCOC1,C1COCOC1,0,,missing_label,,
3379,TOX28999,Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,1.0,valid,Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,c1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,0,,included_representative,M_caa227bf8d0a8a86,calibration
3380,TOX24239,COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
3381,TOX24940,C=CC(=O)OCC1CC2CC1C1CCC(COC(=O)C=C)C21,,valid,C=CC(=O)OCC1CC2CC1C1CCC(COC(=O)C=C)C21,C=CC(=O)OCC1CC2CC1C1CCC(COC(=O)C=C)C21,C1CC2C3CCC(C3)C2C1,0,,missing_label,,
3382,TOX28992,CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,0.0,valid,CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,CCC(C(C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,O=c1[nH]ncn1-c1ccc(N2CCN(c3ccc(OCC4COC(Cn5cncn5)(c5ccccc5)C4)cc3)CC2)cc1,0,,included_representative,M_9649eafc3d20f58e,test
3383,TOX28991,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1,,valid,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1,OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1,c1ccc2c(c1)CCC(CCNCCC1CCc3ccccc3O1)O2,0,,missing_label,,
3384,TOX28990,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1,,valid,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1,c1ccc2c(C3CCNCC3)c[nH]c2c1,0,,missing_label,,
3385,TOX24236,Cc1cc(CCC(=O)OCCOCCOCCOC(=O)CCc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,1.0,valid,Cc1cc(CCC(=O)OCCOCCOCCOC(=O)CCc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,Cc1cc(CCC(=O)OCCOCCOCCOC(=O)CCc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,O=C(CCc1ccccc1)OCCOCCOCCOC(=O)CCc1ccccc1,0,,included_representative,M_2209e4692dc6f41d,test
3386,TOX24945,OCCSCSCCO,0.0,valid,OCCSCSCCO,OCCSCSCCO,__ACYCLIC__,0,,included_representative,M_31da88b744cfdd75,train
3387,TOX24947,C=CC(=O)N1CCOCC1,0.0,valid,C=CC(=O)N1CCOCC1,C=CC(=O)N1CCOCC1,C1COCCN1,0,,included_representative,M_8d64dd27a4ae730e,train
3388,TOX2667,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0.0,valid,C[C@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,,consistent_duplicate_collapsed,M_895a6450d26bab29,train
3389,TOX2663,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,,valid,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,c1ccc(CN(CCN2CCCC2)c2ccccc2)cc1,0,,missing_label,,
3390,TOX6318,Cl[Zr](Cl)(C1=CC=CC1)C1C=CC=C1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
3391,TOX9879,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,,valid,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,c1ccc(C2(Cn3ccnc3)OCC(COc3ccc(N4CCNCC4)cc3)O2)cc1,0,,missing_label,,
3392,TOX9871,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,,valid,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,c1ccc(C(c2ccccc2)(c2ccccc2)n2ccnc2)cc1,0,,missing_label,,
3393,TOX6314,[O-][n+]1ccccc1S[Zn]Sc1cccc[n+]1[O-],1.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
3394,TOX2408,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,0.0,valid,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,O=S1(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc21,0,,included_representative,M_90f380b99d5d4419,train
3395,TOX2409,O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1,,valid,O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1,O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1,O=S(=O)(c1ccccc1)c1ccccc1,0,,missing_label,,
3396,TOX5361,C=C(C)C(=O)OCC1CO1,0.0,valid,C=C(C)C(=O)OCC1CO1,C=C(C)C(=O)OCC1CO1,C1CO1,0,,included_representative,M_6066219e3067c7a9,test
3397,TOX2403,COc1ccc(C(=O)c2ccccc2O)c(O)c1,1.0,valid,COc1ccc(C(=O)c2ccccc2O)c(O)c1,COc1ccc(C(=O)c2ccccc2O)c(O)c1,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_03f44698f01b73ed,test
3398,TOX2404,O=C(c1ccccc1O)c1ccccc1O,1.0,valid,O=C(c1ccccc1O)c1ccccc1O,O=C(c1ccccc1O)c1ccccc1O,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_cd7af326fd4a0690,test
3399,TOX2405,COc1ccc(C(=O)c2ccccc2)c(O)c1,0.0,valid,COc1ccc(C(=O)c2ccccc2)c(O)c1,COc1ccc(C(=O)c2ccccc2)c(O)c1,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_26864113d8df0754,test
3400,TOX2406,O=C(c1ccccc1)c1ccc(O)cc1O,,valid,O=C(c1ccccc1)c1ccc(O)cc1O,O=C(c1ccccc1)c1ccc(O)cc1O,O=C(c1ccccc1)c1ccccc1,0,,missing_label,,
3401,TOX5367,Nc1nnc(N)[nH]1,,valid,Nc1n[nH]c(N)n1,Nc1n[nH]c(N)n1,c1nc[nH]n1,0,,missing_label,,
3402,TOX12651,O=C(Nc1ccccc1)Nc1cnns1,1.0,valid,O=C(Nc1ccccc1)Nc1cnns1,O=C(Nc1ccccc1)Nc1cnns1,O=C(Nc1ccccc1)Nc1cnns1,0,,included_representative,M_86e88312b1313f62,test
3403,TOX12655,CC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,0.0,valid,CC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,CC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,C(=C1CCCC1Cn1cncn1)c1ccccc1,0,,included_representative,M_d58c76073f5aad04,train
3404,TOX12386,C=C(C)CN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],1.0,valid,C=C(C)CN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],C=C(C)CN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_a04f3ef98739bf8d,train
3405,TOX16541,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0,valid,CC(=O)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,C1=C2CCCCC2C2CCC3CCCC3C2C1,0,,included_representative,M_5c4836b26ab007f5,test
3406,TOX25542,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,0.0,valid,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,C(CC[NH+]1CCCC1)CC[NH+]1CCCC1,0,,included_representative,M_de94a081ecbd4cd4,train
3407,TOX25540,Cc1cccc(C)c1NC(=O)C(C)N,0.0,valid,Cc1cccc(C)c1NC(=O)C(C)N,Cc1cccc(C)c1NC(=O)C(C)N,c1ccccc1,0,,included_representative,M_7946dde165e4e57d,train
3408,TOX25547,CCCc1ncc(C[n+]2ccccc2C)c(N)n1,,valid,CCCc1ncc(C[n+]2ccccc2C)c(N)n1,CCCc1ncc(C[n+]2ccccc2C)c(N)n1,c1cc[n+](Cc2cncnc2)cc1,0,,missing_label,,
3409,TOX25545,O=C1OC2(c3cc(Br)c([O-])cc3Oc3c2cc(Br)c([O-])c3[Hg]O)c2ccccc21,,unsupported_parent_element,,,,1,,missing_label,,
3410,TOX25544,C[C@@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1.C[C@H](O)C(=O)O,,multiple_carbon_fragments,,,,0,,missing_label,,
3411,TOX13433,COC1=CC(=O)OC(CCc2ccccc2)C1,0.0,valid,COC1=CC(=O)OC(CCc2ccccc2)C1,COC1=CC(=O)OC(CCc2ccccc2)C1,O=C1C=CCC(CCc2ccccc2)O1,0,,included_representative,M_f2e4a11561daee03,calibration
3412,TOX14764,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1,0.0,valid,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1,O=C(Nc1ncccn1)NS(=O)(=O)c1ccccn1,0,,included_representative,M_4786528059416392,test
3413,TOX13389,C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C,,valid,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,C1CCC2C(C1)CCC1C3CCCC3CCC21,0,,missing_label,,
3414,TOX14769,CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,0.0,valid,CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,c1ccccc1,0,,included_representative,M_053accecde5f2d9a,train
3415,TOX28984,O=P1(N(CCCl)CCCl)NC(OO)CCO1,0.0,valid,O=P1(N(CCCl)CCCl)NC(OO)CCO1,O=P1(N(CCCl)CCCl)NC(OO)CCO1,O=[PH]1NCCCO1,0,,included_representative,M_7852ddab919c5631,train
3416,TOX7047,CC(=O)/C(C)=C/C1C(C)=CCCC1(C)C,0.0,valid,CC(=O)C(C)=CC1=C(C)CCCC1(C)C,CC(=O)C(C)=CC1=C(C)CCCC1(C)C,C1=CCCCC1,0,,included_representative,M_4bd34584bbf7f155,calibration
3417,TOX7044,CC(=O)[O-].[Na+],0.0,valid,CC(=O)O,CC(=O)O,__ACYCLIC__,1,,consistent_duplicate_collapsed,M_b00014bedbaba3c9,train
3418,TOX7043,CC(=O)[O-].[K+],0.0,valid,CC(=O)O,CC(=O)O,__ACYCLIC__,1,,consistent_duplicate_collapsed,M_b00014bedbaba3c9,train
3419,TOX7041,CC(C)CC(C)(O)C#CC(C)(O)CC(C)C,1.0,valid,CC(C)CC(C)(O)C#CC(C)(O)CC(C)C,CC(C)CC(C)(O)C#CC(C)(O)CC(C)C,__ACYCLIC__,0,,included_representative,M_34c506cb199813c0,train
3420,TOX7049,C=C1CCC2CC1C2(C)C,0.0,valid,C=C1CCC2CC1C2(C)C,C=C1CCC2CC1C2(C)C,C=C1CCC2CC1C2,0,,included_representative,M_b6dbd4e9871e29db,train
3421,TOX7048,O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1,,valid,O=[N+]([O-])c1cccc(S(=O)(=O)O)c1,O=[N+]([O-])c1cccc(S(=O)(=O)O)c1,c1ccccc1,0,,missing_label,,
3422,TOX3205,C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13,0.0,valid,C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13,C=CCN1CCC23CCCCC2C1Cc1ccc(O)cc13,c1ccc2c(c1)CC1NCCC23CCCCC13,0,,included_representative,M_0a4359c8cb7af9e5,train
3423,TOX3756,CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21,,valid,CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21,CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21,C1=Cc2ccccc2Sc2ccccc21,0,,missing_label,,
3424,TOX3753,O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1,0.0,valid,Oc1cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2[nH]1,Oc1cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2[nH]1,c1ccc2c(N3CCN(CCc4ccc5[nH]ccc5c4)CC3)nsc2c1,0,,included_representative,M_20ee1435bdbf4393,train
3425,TOX3752,CC(c1cc2ccccc2s1)N(O)C(N)=O,0.0,valid,CC(c1cc2ccccc2s1)N(O)C(N)=O,CC(c1cc2ccccc2s1)N(O)C(N)=O,c1ccc2sccc2c1,0,,included_representative,M_67e2d5c25a63637e,test
3426,TOX3202,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,0.0,valid,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,c1ccc(C(c2ccccc2)n2cncn2)cc1,0,,included_representative,M_c25bed65e12d1007,calibration
3427,TOX4961,CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCC,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
3428,TOX4965,O=C(Cl)C(Cl)Cl,,valid,O=C(Cl)C(Cl)Cl,O=C(Cl)C(Cl)Cl,__ACYCLIC__,0,,missing_label,,
3429,TOX4967,Nc1cc(Cl)ccc1Cl,0.0,valid,Nc1cc(Cl)ccc1Cl,Nc1cc(Cl)ccc1Cl,c1ccccc1,0,,included_representative,M_3c893b2794b6ab16,train
3430,TOX4966,Nc1ccc(Cl)cc1Cl,0.0,valid,Nc1ccc(Cl)cc1Cl,Nc1ccc(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_bf8d37d641ac6be2,train
3431,TOX13923,CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O,0.0,valid,CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O,CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O,O=C1C2CC2C(=O)N1c1ccccc1,0,,included_representative,M_86e7c5a803e33d1a,test
3432,TOX27112,CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC,,valid,CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC,CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC,__ACYCLIC__,0,,missing_label,,
3433,TOX17231,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,0.0,valid,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,c1ccc(-c2ccccc2)cc1,0,,included_representative,M_fd5f8c81f7116884,train
3434,TOX27110,CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C,0.0,valid,CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C,CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C,__ACYCLIC__,0,,included_representative,M_138f1f0516c7a961,train
3435,TOX17236,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,0.0,valid,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,NC1C(O)OC(CO)C(O)C1O,C1CCOCC1,0,,included_representative,M_6da69f754be3fbd2,calibration
3436,TOX17237,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,,valid,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2)cc1,0,,missing_label,,
3437,TOX27111,C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O,,valid,C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C,C1CCC2CCCCC2C1,0,,missing_label,,
3438,TOX27116,C=C(C)[C@@H]1CC[C@@H](C)C[C@@H]1O,0.0,valid,C=C(C)[C@@H]1CC[C@@H](C)C[C@@H]1O,C=C(C)C1CCC(C)CC1O,C1CCCCC1,0,,included_representative,M_f3c7f5e069407204,calibration
3439,TOX7436,O=[PH](O)c1ccccc1,0.0,valid,O=[PH](O)c1ccccc1,O=[PH](O)c1ccccc1,c1ccccc1,0,,included_representative,M_81bd2dfd5befd457,train
3440,TOX7432,CN(C)CCC#N,0.0,valid,CN(C)CCC#N,CN(C)CCC#N,__ACYCLIC__,0,,included_representative,M_9cd7e9ee50aa162b,train
3441,TOX7433,CO[Si](CCCNCCN)(OC)OC,0.0,valid,CO[Si](CCCNCCN)(OC)OC,CO[Si](CCCNCCN)(OC)OC,__ACYCLIC__,0,,included_representative,M_d9ae4caedae4fb5a,train
3442,TOX27115,CC(C)=CCCC(C)=CC(=O)O,0.0,valid,CC(C)=CCCC(C)=CC(=O)O,CC(C)=CCCC(C)=CC(=O)O,__ACYCLIC__,0,,included_representative,M_d149982fe8e1032d,train
3443,TOX7438,CCCCO[PH](=O)OCCCC,0.0,valid,CCCCO[PH](=O)OCCCC,CCCCO[PH](=O)OCCCC,__ACYCLIC__,0,,included_representative,M_4e6f9a7470d4de1e,train
3444,TOX24519,Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C,,valid,Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C,Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C,c1ccc2c(c1)CCC2,0,,missing_label,,
3445,TOX29289,CCCCCCCCCCCCn1cc[n+](C)c1,1.0,valid,CCCCCCCCCCCCn1cc[n+](C)c1,CCCCCCCCCCCCn1cc[n+](C)c1,c1c[nH+]c[nH]1,0,,consistent_duplicate_collapsed,M_ab52baeef953c54e,test
3446,TOX26422,N[C@H](C(=O)O)[C@@H](O)c1ccc(O)c(O)c1,,valid,NC(C(=O)O)C(O)c1ccc(O)c(O)c1,NC(C(=O)O)C(O)c1ccc(O)c(O)c1,c1ccccc1,0,,missing_label,,
3447,TOX26168,c1csc(C2(N3CCCCC3)CCCCC2)c1,0.0,valid,c1csc(C2(N3CCCCC3)CCCCC2)c1,c1csc(C2(N3CCCCC3)CCCCC2)c1,c1csc(C2(N3CCCCC3)CCCCC2)c1,0,,included_representative,M_2c050b69cb35f7ea,train
3448,TOX26169,CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,0.0,valid,CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,__ACYCLIC__,0,,included_representative,M_690241342bfa3b4a,train
3449,TOX26164,Cc1cccc(C)c1NC(=O)NC1=CCCN1C,0.0,valid,Cc1cccc(C)c1NC(=O)N=C1CCCN1C,Cc1cccc(C)c1NC(=O)N=C1CCCN1C,O=C(N=C1CCCN1)Nc1ccccc1,0,,included_representative,M_5151144794cc253d,calibration
3450,TOX26165,[O-][n+]1cc[n+]([O-])c2ccccc21,0.0,valid,[O-][n+]1cc[n+]([O-])c2ccccc21,[O-][n+]1cc[n+]([O-])c2ccccc21,c1ccc2[nH+]cc[nH+]c2c1,0,,included_representative,M_ee3312fba57f4028,calibration
3451,TOX26166,N=C(N)NCC1COc2ccccc2O1,0.0,valid,N=C(N)NCC1COc2ccccc2O1,N=C(N)NCC1COc2ccccc2O1,c1ccc2c(c1)OCCO2,0,,included_representative,M_c61d1efd349614d5,train
3452,TOX29311,CCCCCCCCCCn1cc[n+](CCCCCCCCCC)c1C,1.0,valid,CCCCCCCCCCn1cc[n+](CCCCCCCCCC)c1C,CCCCCCCCCCn1cc[n+](CCCCCCCCCC)c1C,c1c[nH+]c[nH]1,0,,included_representative,M_2c2d16c4f1a32606,test
3453,TOX26160,CCOC(=O)Cc1ccc(-c2ccccc2)cc1,0.0,valid,CCOC(=O)Cc1ccc(-c2ccccc2)cc1,CCOC(=O)Cc1ccc(-c2ccccc2)cc1,c1ccc(-c2ccccc2)cc1,0,,included_representative,M_688656312d7625c6,train
3454,TOX26161,O=C(O)CNC(=O)c1ccccc1I,0.0,valid,O=C(O)CNC(=O)c1ccccc1I,O=C(O)CNC(=O)c1ccccc1I,c1ccccc1,0,,included_representative,M_cf4bb6c636110dc6,train
3455,TOX26162,CC(C)(C)C(=O)NCCCC(=O)O,0.0,valid,CC(C)(C)C(=O)NCCCC(=O)O,CC(C)(C)C(=O)NCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_4137f5df94178cff,train
3456,TOX26163,CCNC(=O)NCc1cccc(Cl)c1,0.0,valid,CCNC(=O)NCc1cccc(Cl)c1,CCNC(=O)NCc1cccc(Cl)c1,c1ccccc1,0,,included_representative,M_8c3ff5dffd5348a4,train
3457,TOX27569,Oc1ccc2c(c1)Cc1ccccc1-2,,valid,Oc1ccc2c(c1)Cc1ccccc1-2,Oc1ccc2c(c1)Cc1ccccc1-2,c1ccc2c(c1)Cc1ccccc1-2,0,,missing_label,,
3458,TOX27568,Cc1nnc(-c2ccccc2)c(=O)n1N,0.0,valid,Cc1nnc(-c2ccccc2)c(=O)n1N,Cc1nnc(-c2ccccc2)c(=O)n1N,O=c1[nH]cnnc1-c1ccccc1,0,,included_representative,M_d1804144c49488f4,test
3459,TOX27567,CCC(C)C(=O)OCCc1ccccc1,0.0,valid,CCC(C)C(=O)OCCc1ccccc1,CCC(C)C(=O)OCCc1ccccc1,c1ccccc1,0,,included_representative,M_8a94d538e0d10e30,train
3460,TOX27565,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI,0.0,valid,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI,__ACYCLIC__,0,,included_representative,M_325bd91ed5a54cbb,train
3461,TOX27562,C/C=C(\C)C(=O)OCC/C=C\CC,0.0,valid,C/C=C(\C)C(=O)OCC/C=C\CC,CC=C(C)C(=O)OCCC=CCC,__ACYCLIC__,0,,included_representative,M_a4b4747ba7337b84,train
3462,TOX27560,CC/C=C\CCOC(=O)CCCCC,0.0,valid,CC/C=C\CCOC(=O)CCCCC,CCC=CCCOC(=O)CCCCC,__ACYCLIC__,0,,included_representative,M_c1476927a9ec345d,train
3463,TOX8008,Cc1cc(C(C)(C)C)c(O)c(C)c1Cn1c(=O)n(Cc2c(C)cc(C(C)(C)C)c(O)c2C)c(=O)n(Cc2c(C)cc(C(C)(C)C)c(O)c2C)c1=O,1.0,valid,Cc1cc(C(C)(C)C)c(O)c(C)c1Cn1c(=O)n(Cc2c(C)cc(C(C)(C)C)c(O)c2C)c(=O)n(Cc2c(C)cc(C(C)(C)C)c(O)c2C)c1=O,Cc1cc(C(C)(C)C)c(O)c(C)c1Cn1c(=O)n(Cc2c(C)cc(C(C)(C)C)c(O)c2C)c(=O)n(Cc2c(C)cc(C(C)(C)C)c(O)c2C)c1=O,O=c1n(Cc2ccccc2)c(=O)n(Cc2ccccc2)c(=O)n1Cc1ccccc1,0,,included_representative,M_2cf3f5551a907565,calibration
3464,TOX5569,Cc1ccccc1C(N)=O,0.0,valid,Cc1ccccc1C(N)=O,Cc1ccccc1C(N)=O,c1ccccc1,0,,included_representative,M_80a3a09243e37973,train
3465,TOX21675,CC(=O)O[C@@H]1CC2CCC1(C)C2(C)C,0.0,valid,CC(=O)O[C@@H]1CC2CCC1(C)C2(C)C,CC(=O)OC1CC2CCC1(C)C2(C)C,C1CC2CCC1C2,0,,consistent_duplicate_collapsed,M_d72f1fa39db2d6eb,calibration
3466,TOX5567,COC(=O)c1ccccc1N,0.0,valid,COC(=O)c1ccccc1N,COC(=O)c1ccccc1N,c1ccccc1,0,,included_representative,M_26c52a96cfe834d9,train
3467,TOX5565,CNc1ccc(O)cc1.CNc1ccc(O)cc1,1.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
3468,TOX21671,CC1=CC[C@@H]2C[C@H]1C2(C)C,0.0,valid,CC1=CC[C@@H]2C[C@H]1C2(C)C,CC1=CCC2CC1C2(C)C,C1=CC2CC(C1)C2,0,,consistent_duplicate_collapsed,M_52efc7a5fff94e44,test
3469,TOX5560,COc1c2ccoc2cc2oc(=O)ccc12,0.0,valid,COc1c2ccoc2cc2oc(=O)ccc12,COc1c2ccoc2cc2oc(=O)ccc12,O=c1ccc2cc3ccoc3cc2o1,0,,included_representative,M_8668dff2dd77aa2f,train
3470,TOX8001,CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1,0.0,valid,CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1,CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1,O=C1OC(=O)c2cc(Oc3ccc(Cc4ccc(Oc5ccc6c(c5)C(=O)OC6=O)cc4)cc3)ccc21,0,,included_representative,M_b07c617ef4c57b3a,test
3471,TOX27781,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.c1ccc(CNCCNCc2ccccc2)cc1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
3472,TOX27780,CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1,0.0,valid,CCC[C@@H]1CC(C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1,CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1,O=C(NCC1CCCCO1)C1CCCN1,0,,included_representative,M_50c2fe5955c41060,test
3473,TOX27787,CN[C@]1(c2ccccc2Cl)CCCCC1=O,0.0,valid,CN[C@]1(c2ccccc2Cl)CCCCC1=O,CNC1(c2ccccc2Cl)CCCCC1=O,O=C1CCCCC1c1ccccc1,0,,consistent_duplicate_collapsed,M_e00d9f33df0e463e,train
3474,TOX27784,CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1,0.0,valid,CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1,CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_4d7579b1924ddda9,train
3475,TOX27788,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,,valid,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,c1ccc2ncccc2c1,0,,missing_label,,
3476,TOX26788,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,1.0,valid,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NO)CC[C@@H]4[C@H]3CC[C@@]21CC,C#CC1(O)CCC2C3CCC4=CC(=NO)CCC4C3CCC21CC,N=C1C=C2CCC3C4CCCC4CCC3C2CC1,0,,included_representative,M_82bb39bf3d1e2b4a,test
3477,TOX14165,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,0.0,valid,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,O=C1CNC(=O)N1c1ccccc1,0,,included_representative,M_39b543b5b2339ec8,test
3478,TOX26780,NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1,,valid,NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1,NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1,c1ccc(C(c2ccccc2)C2CCN(CCc3ccc4c(c3)CCO4)C2)cc1,0,,missing_label,,
3479,TOX26782,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC,0.0,valid,C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3C(=C)C[C@@]21CC,C#CC1(O)CCC2C3CC=C4CC(=O)CCC4C3C(=C)CC21CC,C=C1CC2CCCC2C2CC=C3CC(=O)CCC3C12,0,,included_representative,M_5d7e75512d97a11d,train
3480,TOX26783,O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,,valid,O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1,O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1,0,,missing_label,,
3481,TOX26784,CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)nc(N)[nH]c21,0.0,valid,CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21,CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21,O=c1[nH]cnc2[nH]cnc12,0,,included_representative,M_ea1b4c6bade389e8,train
3482,TOX26785,CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN,0.0,valid,CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN,CCN(CC)C(=O)C1(c2ccccc2)CC1CN,c1ccc(C2CC2)cc1,0,,included_representative,M_16a0e53ef5bf914e,test
3483,TOX26786,CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc3c(c2)OCO3)C1=O,,valid,CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)[C@H]2c2ccc3c(c2)OCO3)C1=O,CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O,O=C1NCC(=O)N2C1Cc1c([nH]c3ccccc13)C2c1ccc2c(c1)OCO2,0,,missing_label,,
3484,TOX26787,N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,1.0,valid,N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,O=c1cnn(-c2ccc(Cc3ccccc3)cc2)c(=O)[nH]1,0,,included_representative,M_2d4a859930233792,train
3485,TOX22090,CCCCCCCCCCCCN(CCO)CCO,,valid,CCCCCCCCCCCCN(CCO)CCO,CCCCCCCCCCCCN(CCO)CCO,__ACYCLIC__,0,,missing_label,,
3486,TOX22094,CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1,,valid,CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1,CC(C)=CCCC(C)(O)C1CC=C(C)CC1,C1=CCCCC1,0,,missing_label,,
3487,TOX22096,OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO,,valid,OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO,OCC(O)C(O)C(O)C(O)CO,__ACYCLIC__,0,,missing_label,M_710d9f107aeadb86,train
3488,TOX5879,O=C(O)C=Cc1ccc(C=CC(=O)O)cc1,0.0,valid,O=C(O)C=Cc1ccc(C=CC(=O)O)cc1,O=C(O)C=Cc1ccc(C=CC(=O)O)cc1,c1ccccc1,0,,included_representative,M_bcedc582b9c4b941,train
3489,TOX25486,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,1.0,valid,CN1C(C(=O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O,CN1C(C(=O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O,O=C(Nc1ccccn1)C1NS(=O)(=O)c2ccsc2C1=O,0,,included_representative,M_b07e57b2abbd1d07,calibration
3490,TOX6148,CC(C)[C@]12CC(=O)[C@H](C)[C@H]1C2,0.0,valid,CC1C(=O)C[C@]2(C(C)C)C[C@H]12,CC1C(=O)CC2(C(C)C)CC12,O=C1CC2CC2C1,0,,included_representative,M_cd531aef814fec66,train
3491,TOX25955,CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12,,valid,CCCCCN=C(N)NN=Cc1c[nH]c2ccc(OC)cc12,CCCCCN=C(N)NN=Cc1c[nH]c2ccc(OC)cc12,c1ccc2[nH]ccc2c1,0,,missing_label,,
3492,TOX9665,CC(CO)Oc1ccccc1,,valid,CC(CO)Oc1ccccc1,CC(CO)Oc1ccccc1,c1ccccc1,0,,missing_label,,
3493,TOX6147,COc1ccc(CN(CCN(C)C)c2ncccn2)cc1,,valid,COc1ccc(CN(CCN(C)C)c2ncccn2)cc1,COc1ccc(CN(CCN(C)C)c2ncccn2)cc1,c1ccc(CNc2ncccn2)cc1,0,,missing_label,,
3494,TOX9661,CC(CCO)CC(C)(C)C,0.0,valid,CC(CCO)CC(C)(C)C,CC(CCO)CC(C)(C)C,__ACYCLIC__,0,,included_representative,M_941b90516c4f66f7,train
3495,TOX25484,CCN[C@@H]1C[C@H](N)[C@@H](OC2OC(CN)=CCC2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.CCN[C@@H]1C[C@H](N)[C@@H](OC2OC(CN)=CCC2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O,,multiple_carbon_fragments,,,,0,,missing_label,,
3496,TOX9662,CCCCCCCC[Sn](Cl)(Cl)CCCCCCCC,,unsupported_parent_element,,,,0,,missing_label,,
3497,TOX25957,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C,,valid,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C,COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)C5C2)OCO4)CCN1C,c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cc4c(c(c31)Oc1ccc3c(c1)C(C2)NCC3)OCO4,0,,missing_label,,
3498,TOX5178,N=C(Nc1ccccc1)Nc1ccccc1,,valid,N=C(Nc1ccccc1)Nc1ccccc1,N=C(Nc1ccccc1)Nc1ccccc1,N=C(Nc1ccccc1)Nc1ccccc1,0,,missing_label,,
3499,TOX2093,Cc1ccc(C)o1,0.0,valid,Cc1ccc(C)o1,Cc1ccc(C)o1,c1ccoc1,0,,included_representative,M_e51dff98213220d8,calibration
3500,TOX20783,C=CC(C)(O)CC/C=C(\C)CCC=C(C)C,1.0,valid,C=CC(C)(O)CC/C=C(\C)CCC=C(C)C,C=CC(C)(O)CCC=C(C)CCC=C(C)C,__ACYCLIC__,0,,conflicting_identity_labels,,
3501,TOX21544,CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C,1.0,valid,CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C,CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C,c1ccc2c(c1)CCCC2,0,,included_representative,M_e81b776ccb59056c,train
3502,TOX25952,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,0.0,valid,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2nc1-3,0,,included_representative,M_f9fbb8b692387737,test
3503,TOX2090,OCCN1CCOCC1,,valid,OCCN1CCOCC1,OCCN1CCOCC1,C1COCCN1,0,,missing_label,,
3504,TOX21925,CCSC(=O)N(CC)CC,0.0,valid,CCSC(=O)N(CC)CC,CCSC(=O)N(CC)CC,__ACYCLIC__,0,,included_representative,M_993950c1a7369470,train
3505,TOX21927,CCCCc1c(C)nc(NCC)nc1O,0.0,valid,CCCCc1c(C)[nH]c(NCC)nc1=O,CCCCc1c(C)[nH]c(NCC)nc1=O,O=c1cc[nH]cn1,0,,included_representative,M_a9af55587776df58,test
3506,TOX21920,CCCCC(CC)COCCO,0.0,valid,CCCCC(CC)COCCO,CCCCC(CC)COCCO,__ACYCLIC__,0,,included_representative,M_b5b9c172edd323e1,train
3507,TOX22327,COCCCOCCCOC,0.0,valid,COCCCOCCCOC,COCCCOCCCOC,__ACYCLIC__,0,,included_representative,M_7d086566c29c0dd5,train
3508,TOX22324,CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O,1.0,valid,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,O=c1oc2ccccc2cc1Cc1ccccc1,0,,consistent_duplicate_collapsed,M_bf125ee270f3d26d,train
3509,TOX22325,CCCc1ccc(OC)cc1,0.0,valid,CCCc1ccc(OC)cc1,CCCc1ccc(OC)cc1,c1ccccc1,0,,included_representative,M_4a290c861aa7f7ef,train
3510,TOX22322,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-],1.0,valid,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,CCCCCCC(O)CC=CCCCCCCCC(=O)O,__ACYCLIC__,0,,conflicting_identity_labels,,
3511,TOX941,O=N[O-],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
3512,TOX14576,O=C(CBr)c1ccc(O)cc1,,valid,O=C(CBr)c1ccc(O)cc1,O=C(CBr)c1ccc(O)cc1,c1ccccc1,0,,missing_label,,
3513,TOX28698,O=[N+]([O-])c1ccc(Oc2ccc(N=C=S)cc2)cc1,,valid,O=[N+]([O-])c1ccc(Oc2ccc(N=C=S)cc2)cc1,O=[N+]([O-])c1ccc(Oc2ccc(N=C=S)cc2)cc1,c1ccc(Oc2ccccc2)cc1,0,,missing_label,,
3514,TOX28699,CCO[C@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O,0.0,valid,CCOC(Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O,CCOC(Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O,c1ccc(CCOc2ccccc2)cc1,0,,included_representative,M_7cc102c02be4958d,train
3515,TOX28694,C1CCNCC1.O=c1[nH]cnc2[nH]cc(CN3CCCCC3)c12,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
3516,TOX28695,CCOc1ccc(/N=C(\C)Nc2ccc(OCC)cc2)cc1,0.0,valid,CCOc1ccc(N=C(C)Nc2ccc(OCC)cc2)cc1,CCOc1ccc(N=C(C)Nc2ccc(OCC)cc2)cc1,C(=Nc1ccccc1)Nc1ccccc1,0,,included_representative,M_daf2cfd3a6ecc8d3,calibration
3517,TOX28697,c1ccc2c(c1)Sc1ccccc1N2C[C@@H]1CN2CCC1CC2,0.0,valid,c1ccc2c(c1)Sc1ccccc1N2C[C@@H]1CN2CCC1CC2,c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2,c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2,0,,included_representative,M_2c973beee7710234,calibration
3518,TOX28690,COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@](C)(CC[C@H]4C(C)(C)C(=O)C(C#N)=C[C@]34C)[C@]1(C)CC2,1.0,valid,COC(=O)[C@]12CCC(C)(C)C[C@H]1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,COC(=O)C12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(C#N)C(=O)C(C)(C)C4CCC3(C)C1(C)CC2,O=C1C=CC2C3=CC(=O)C4C5CCCCC5CCC4C3CCC2C1,0,,included_representative,M_9f54cfd328b41dc0,calibration
3519,TOX28691,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3(F)[C@@H](O)C[C@@]21C,0.0,valid,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)C3(F)[C@@H](O)C[C@@]21C,CC(=O)C1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3(F)C(O)CC21C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_24f9c487b37bcbf0,train
3520,TOX28692,CCCCCCCCCC(=O)N[O-],0.0,valid,CCCCCCCCCC(O)=NO,CCCCCCCCCC(O)=NO,__ACYCLIC__,0,,included_representative,M_17c4bf9de11abef7,train
3521,TOX28693,CN(C)CCOc1ccccc1Cc1ccccc1.Nc1ccc(C(=O)O)c(O)c1,,multiple_carbon_fragments,,,,0,,missing_label,,
3522,TOX4774,FC(F)(F)c1ccccc1Cl,0.0,valid,FC(F)(F)c1ccccc1Cl,FC(F)(F)c1ccccc1Cl,c1ccccc1,0,,included_representative,M_03399ba4a8b39d08,train
3523,TOX4775,ClCCBr,0.0,valid,ClCCBr,ClCCBr,__ACYCLIC__,0,,included_representative,M_bee8a9174ce3fb66,train
3524,TOX4770,O=C(O)c1cccc(Cl)c1,,valid,O=C(O)c1cccc(Cl)c1,O=C(O)c1cccc(Cl)c1,c1ccccc1,0,,missing_label,,
3525,TOX4771,O=C(O)c1ccccc1Cl,,valid,O=C(O)c1ccccc1Cl,O=C(O)c1ccccc1Cl,c1ccccc1,0,,missing_label,,
3526,TOX4772,O=C(O)c1ccc(Cl)cc1,0.0,valid,O=C(O)c1ccc(Cl)cc1,O=C(O)c1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_ffb8075f0c06e5d5,train
3527,TOX4773,FC(F)(F)c1cccc(Cl)c1,0.0,valid,FC(F)(F)c1cccc(Cl)c1,FC(F)(F)c1cccc(Cl)c1,c1ccccc1,0,,included_representative,M_413195e62e2e740f,train
3528,TOX26041,CC(=O)Oc1cccc(C)c1,,valid,CC(=O)Oc1cccc(C)c1,CC(=O)Oc1cccc(C)c1,c1ccccc1,0,,missing_label,,
3529,TOX533,C1COCCO1,0.0,valid,C1COCCO1,C1COCCO1,C1COCCO1,0,,included_representative,M_53b5b2411b4bfe41,test
3530,TOX7239,Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,1.0,valid,Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,c1ccccc1,0,,included_representative,M_93ef6da52be26bc0,train
3531,TOX7234,COC(=O)C(C)(C)C,0.0,valid,COC(=O)C(C)(C)C,COC(=O)C(C)(C)C,__ACYCLIC__,0,,included_representative,M_a6acadece4e5db3a,train
3532,TOX7236,Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-],,valid,Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-],Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-],c1ccccc1,0,,missing_label,,
3533,TOX7233,CC(Br)C(=O)O,0.0,valid,CC(Br)C(=O)O,CC(Br)C(=O)O,__ACYCLIC__,0,,included_representative,M_925cc411b0c3e141,train
3534,TOX3927,Brc1ccc(Oc2ccccc2)cc1,0.0,valid,Brc1ccc(Oc2ccccc2)cc1,Brc1ccc(Oc2ccccc2)cc1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_7d1fb071c56f4703,train
3535,TOX3437,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,0.0,valid,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,0,,included_representative,M_aefccc5f44763b81,train
3536,TOX3434,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,0.0,valid,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,__ACYCLIC__,0,,included_representative,M_071412ea5a2421e1,train
3537,TOX3435,CCCC(C)C1(CC)C(=O)N=C(O)NC1=O,0.0,valid,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,O=C1CC(=O)NC(=O)N1,0,,included_representative,M_9cdf112560c12d9d,calibration
3538,TOX1690,CCCCCCCCCCC(=O)O,0.0,valid,CCCCCCCCCCC(=O)O,CCCCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_21c1a14b728ba03c,train
3539,TOX3063,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,1.0,valid,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,c1ccc(Nc2ccccc2)cc1,0,,included_representative,M_424ec3dfed069438,calibration
3540,TOX2341,COc1nc(NC(C)C)nc(NC(C)C)n1,0.0,valid,COc1nc(NC(C)C)nc(NC(C)C)n1,COc1nc(NC(C)C)nc(NC(C)C)n1,c1ncncn1,0,,included_representative,M_ab53972a2bf1bcf3,train
3541,TOX9869,CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,0.0,valid,CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,O=C(NCCc1ccccc1)c1ccccc1,0,,included_representative,M_04502adc51a5e97a,test
3542,TOX2345,Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1,1.0,valid,Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1,Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_4dc74a450466dd03,calibration
3543,TOX13241,CC(=O)CCc1ccccc1,0.0,valid,CC(=O)CCc1ccccc1,CC(=O)CCc1ccccc1,c1ccccc1,0,,included_representative,M_3d8ffda18fb0cf34,train
3544,TOX3697,CCO[C@@H]1O[C@H](C(COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O,,valid,CCO[C@@H]1O[C@H](C(COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O,CCOC1OC(C(COCc2ccccc2)OCc2ccccc2)C(OCc2ccccc2)C1O,c1ccc(COCC(OCc2ccccc2)C2OCCC2OCc2ccccc2)cc1,0,,missing_label,,
3545,TOX6308,Cc1ccc(N)cc1C,0.0,valid,Cc1ccc(N)cc1C,Cc1ccc(N)cc1C,c1ccccc1,0,,included_representative,M_a29362cd120c3cd3,train
3546,TOX3692,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21,0.0,valid,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)C[C@H]2CCCC[C@@H]21,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21,O=C(CNCCCc1ccccc1)N1CCC2CCCCC21,0,,included_representative,M_7a9dabad9098fb64,calibration
3547,TOX3693,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,,valid,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,COc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1OC,O=C(C=Cc1ccccc1)Nc1ccccc1,0,,missing_label,,
3548,TOX3690,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,0.0,valid,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,c1ccc(Nc2ccncc2)cc1,0,,included_representative,M_835eafa80da15b57,test
3549,TOX3691,COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1,0.0,valid,COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1,COc1cccc(C2(O)CCCCC2CN(C)C)c1,c1ccc(C2CCCCC2)cc1,0,,included_representative,M_d75fcb7323062ed1,train
3550,TOX791,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,0.0,valid,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,__ACYCLIC__,0,,included_representative,M_a3f828c8c1022f3b,train
3551,TOX790,CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC,0.0,valid,CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC,CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC,__ACYCLIC__,0,,included_representative,M_08d75ff3f1f8929f,train
3552,TOX792,O=c1ccc(=O)[nH][nH]1,0.0,valid,O=c1ccc(=O)[nH][nH]1,O=c1ccc(=O)[nH][nH]1,O=c1ccc(=O)[nH][nH]1,0,,included_representative,M_24949b3e5cc90a38,test
3553,TOX794,S=C([S-])NCCNC(=S)[S-].[Mn+2],0.0,valid,S=C(S)NCCNC(=S)S,S=C(S)NCCNC(=S)S,__ACYCLIC__,1,,included_representative,M_8b2f276bfde16085,train
3554,TOX3699,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,0.0,valid,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,O=S1(=O)NCNc2ccccc21,0,,included_representative,M_18cc1afc9daa59b6,calibration
3555,TOX21075,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1,,valid,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1,c1ccccc1,0,,missing_label,,
3556,TOX24554,O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1,,valid,O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1,O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1,O=c1ccoc2cccc(OCCCOc3cccc4occc(=O)c34)c12,0,,missing_label,,
3557,TOX24553,Cc1ccccc1S(=O)(=O)[O-],0.0,valid,Cc1ccccc1S(=O)(=O)O,Cc1ccccc1S(=O)(=O)O,c1ccccc1,0,,included_representative,M_1acff58aa4cc6018,train
3558,TOX24552,CC(=O)O[AlH3](O)OC(C)=O,0.0,invalid_smiles,,,,0,,invalid_smiles,,
3559,TOX21070,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,,valid,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2,O=C1OCc2ccccc21,0,,missing_label,,
3560,TOX24559,CCCN(CC1CC1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],1.0,valid,CCCN(CC1CC1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],CCCN(CC1CC1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],c1ccc(NCC2CC2)cc1,0,,included_representative,M_74918e602a0fce82,test
3561,TOX25978,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,,valid,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C,C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1,0,,missing_label,,
3562,TOX25979,OC[C@@H](O)C(O)[C@H](O)CO,0.0,valid,OC[C@@H](O)C(O)[C@H](O)CO,OCC(O)C(O)C(O)CO,__ACYCLIC__,0,,included_representative,M_61bd5442cd25567c,train
3563,TOX24682,C=C(C)C(=O)NCCC[N+](C)(C)C,0.0,valid,C=C(C)C(=O)NCCC[N+](C)(C)C,C=C(C)C(=O)NCCC[N+](C)(C)C,__ACYCLIC__,0,,included_representative,M_ead87cfe4f50efdc,train
3564,TOX25973,Oc1ccc(Cl)c2cccnc12,1.0,valid,Oc1ccc(Cl)c2cccnc12,Oc1ccc(Cl)c2cccnc12,c1ccc2ncccc2c1,0,,included_representative,M_ede2c1ddf05ae6ab,train
3565,TOX25976,CC(=O)Oc1cccc(C(=O)O)c1OC(C)=O,0.0,valid,CC(=O)Oc1cccc(C(=O)O)c1OC(C)=O,CC(=O)Oc1cccc(C(=O)O)c1OC(C)=O,c1ccccc1,0,,included_representative,M_9be369de82144f44,train
3566,TOX25975,COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,,valid,COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,c1ccc(-c2ccnn2-c2ccccc2)cc1,0,,missing_label,,
3567,TOX243,O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl,1.0,valid,Oc1c2c(c(O)n1SC(Cl)(Cl)Cl)CC=CC2,Oc1c2c(c(O)n1SC(Cl)(Cl)Cl)CC=CC2,C1=CCc2c[nH]cc2C1,0,,included_representative,M_45488c918a9af7e4,calibration
3568,TOX242,O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl,1.0,valid,Oc1c2c(c(O)n1SC(Cl)(Cl)C(Cl)Cl)CC=CC2,Oc1c2c(c(O)n1SC(Cl)(Cl)C(Cl)Cl)CC=CC2,C1=CCc2c[nH]cc2C1,0,,included_representative,M_69cdb7a3ab1af640,calibration
3569,TOX241,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,0.0,valid,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O,c1ccccc1,0,,included_representative,M_673e5cb95d9ad691,train
3570,TOX240,O=C1CCCCCN1,0.0,valid,O=C1CCCCCN1,O=C1CCCCCN1,O=C1CCCCCN1,0,,included_representative,M_e4dc0eada9af64df,train
3571,TOX247,CNC(=O)Oc1cccc2ccccc12,,valid,CNC(=O)Oc1cccc2ccccc12,CNC(=O)Oc1cccc2ccccc12,c1ccc2ccccc2c1,0,,missing_label,,
3572,TOX246,NC(=O)Nc1ccc([As](=O)(O)O)cc1,0.0,unsupported_parent_element,,,,0,,unsupported_parent_element,,
3573,TOX245,NC(=O)NNc1ccccc1,0.0,valid,NC(=O)NNc1ccccc1,NC(=O)NNc1ccccc1,c1ccccc1,0,,included_representative,M_867b4c6378a6d35d,train
3574,TOX244,NNC(N)=O,0.0,valid,NNC(N)=O,NNC(N)=O,__ACYCLIC__,0,,included_representative,M_2643958d2c17d7af,train
3575,TOX249,CNC(=O)Oc1cccc2c1OC(C)(C)C2,0.0,valid,CNC(=O)Oc1cccc2c1OC(C)(C)C2,CNC(=O)Oc1cccc2c1OC(C)(C)C2,c1ccc2c(c1)CCO2,0,,included_representative,M_a053f9c8460a6844,train
3576,TOX248,c1ccc2c(c1)[nH]c1ccccc12,,valid,c1ccc2c(c1)[nH]c1ccccc12,c1ccc2c(c1)[nH]c1ccccc12,c1ccc2c(c1)[nH]c1ccccc12,0,,missing_label,,
3577,TOX539,N#CC(c1ccccc1)c1ccccc1,,valid,N#CC(c1ccccc1)c1ccccc1,N#CC(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,,missing_label,,
3578,TOX23782,O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCCCCc2ccccc2)cc1,,valid,O=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCCCCc2ccccc2)cc1,O=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCCCCc2ccccc2)cc1,O=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCCCCc2ccccc2)cc1,0,,missing_label,,
3579,TOX24686,COc1cc(S(=O)(=O)Nc2ccccc2)c(OC)cc1N,,valid,COc1cc(S(=O)(=O)Nc2ccccc2)c(OC)cc1N,COc1cc(S(=O)(=O)Nc2ccccc2)c(OC)cc1N,O=S(=O)(Nc1ccccc1)c1ccccc1,0,,missing_label,,
3580,TOX21317,O=C(O)c1cc(I)cc(I)c1I,0.0,valid,O=C(O)c1cc(I)cc(I)c1I,O=C(O)c1cc(I)cc(I)c1I,c1ccccc1,0,,included_representative,M_f13d009d58239918,train
3581,TOX29124,O=C(CC(=O)C(F)(F)F)c1ccccc1,1.0,valid,O=C(CC(=O)C(F)(F)F)c1ccccc1,O=C(CC(=O)C(F)(F)F)c1ccccc1,c1ccccc1,0,,included_representative,M_5bd0a71b2249ecd2,train
3582,TOX29127,O=C1CCCc2c1cc1ccc3cccc4ccc2c1c34,1.0,valid,O=C1CCCc2c1cc1ccc3cccc4ccc2c1c34,O=C1CCCc2c1cc1ccc3cccc4ccc2c1c34,O=C1CCCc2c1cc1ccc3cccc4ccc2c1c34,0,,included_representative,M_dde82b371c048344,calibration
3583,TOX29121,O=Cc1cc(O)ccc1Br,,valid,O=Cc1cc(O)ccc1Br,O=Cc1cc(O)ccc1Br,c1ccccc1,0,,missing_label,,
3584,TOX29122,CCn1cc[n+](C)c1C.F[B-](F)(F)F,,valid,CCn1cc[n+](C)c1C,CCn1cc[n+](C)c1C,c1c[nH+]c[nH]1,1,,missing_label,,
3585,TOX29129,OCCCCCCCCCCCCBr,1.0,valid,OCCCCCCCCCCCCBr,OCCCCCCCCCCCCBr,__ACYCLIC__,0,,included_representative,M_d629abbf25d3cd0f,train
3586,TOX29128,COS(=O)(=O)C(F)(F)F,,valid,COS(=O)(=O)C(F)(F)F,COS(=O)(=O)C(F)(F)F,__ACYCLIC__,0,,missing_label,,
3587,TOX28530,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,0.0,valid,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,COC1C(O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,O=C1CCCC(OC2CCC(OC3CCCCO3)CO2)CCCCC=CC=CCCO1,0,,included_representative,M_fdecc63741126be0,train
3588,TOX9187,Cc1ccc2cc(C)ccc2c1,0.0,valid,Cc1ccc2cc(C)ccc2c1,Cc1ccc2cc(C)ccc2c1,c1ccc2ccccc2c1,0,,included_representative,M_6600419a8b56c794,test
3589,TOX2411,CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,0.0,valid,CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_ef238ff6c9e68913,calibration
3590,TOX25208,CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC,0.0,valid,CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC,CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC,c1cnc2[nH]ncc2c1,0,,included_representative,M_4b23c78b3c7a1b95,test
3591,TOX25209,Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O,0.0,valid,Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O,Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O,O=C1Nc2ccccc2N(C(=O)CN2CCNCC2)c2cscc21,0,,included_representative,M_a94cce7a08552094,test
3592,TOX22521,Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],0.0,valid,Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_129259ef446bca39,train
3593,TOX25202,CN/C(=N\c1ccc(C2=NNC(=O)CC2C)cc1)NC#N,0.0,valid,CN=C(NC#N)Nc1ccc(C2=NNC(=O)CC2C)cc1,CN=C(NC#N)Nc1ccc(C2=NNC(=O)CC2C)cc1,O=C1CCC(c2ccccc2)=NN1,0,,included_representative,M_6077e0f921b4831a,train
3594,TOX25203,CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O,0.0,valid,CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O,CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O,O=C1CN(CCN2CC(=O)NC(=O)C2)CC(=O)N1,0,,included_representative,M_829b99b86c2b1e83,calibration
3595,TOX25204,C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3,,valid,C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3,C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3,c1cc2c(c[nH+]c3c4cc5c(cc4ccc23)OCO5)c2c1OCO2,0,,missing_label,,
3596,TOX25205,O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,1.0,valid,O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccccc1,0,,included_representative,M_dd366f2795eefed3,train
3597,TOX25206,O=c1[nH]oc2c1CCNC2,0.0,valid,O=c1[nH]oc2c1CCNC2,O=c1[nH]oc2c1CCNC2,O=c1[nH]oc2c1CCNC2,0,,included_representative,M_e1616d8216f64af7,calibration
3598,TOX27597,CC(COCCO)OCCO,0.0,valid,CC(COCCO)OCCO,CC(COCCO)OCCO,__ACYCLIC__,0,,included_representative,M_973c39872d3dcc7c,train
3599,TOX27594,CCCCCCCCc1ccc(S(=O)(=O)[O-])cc1,0.0,valid,CCCCCCCCc1ccc(S(=O)(=O)O)cc1,CCCCCCCCc1ccc(S(=O)(=O)O)cc1,c1ccccc1,0,,included_representative,M_fa4ce0add8158ba8,train
3600,TOX5998,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1,,valid,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1,CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O,C1=CCCCC1,0,,missing_label,M_d3c4a9831370b43d,calibration
3601,TOX5997,CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=O)C(C)(C)CCC1,1.0,valid,CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=O)C(C)(C)CCC1,CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O,C1=CCCCC1,0,,included_representative,M_d3c4a9831370b43d,calibration
3602,TOX27592,Oc1cc2ccccc2c2ccccc12,1.0,valid,Oc1cc2ccccc2c2ccccc12,Oc1cc2ccccc2c2ccccc12,c1ccc2c(c1)ccc1ccccc12,0,,included_representative,M_5f299dacf2032db2,train
3603,TOX5991,O=Nc1ccc(O)cc1,1.0,valid,O=Nc1ccc(O)cc1,O=Nc1ccc(O)cc1,c1ccccc1,0,,included_representative,M_a1f814b8da9a7e8d,train
3604,TOX26573,O=[N+]([O-])c1cc(I)c(O)c(I)c1,,valid,O=[N+]([O-])c1cc(I)c(O)c(I)c1,O=[N+]([O-])c1cc(I)c(O)c(I)c1,c1ccccc1,0,,missing_label,,
3605,TOX26572,N#CCC(=O)NN,,valid,N#CCC(=O)NN,N#CCC(=O)NN,__ACYCLIC__,0,,missing_label,,
3606,TOX26570,O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,0.0,valid,O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,O=C(Cn1ccnc1)NCc1ccccc1,0,,included_representative,M_f8945b0e15e2b269,test
3607,TOX26577,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1,0.0,valid,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1,[N+]=C1C=CC(=C(c2ccccc2)c2cccc3ccccc23)C=C1,0,,included_representative,M_3244c396dd9d6ef8,train
3608,TOX27590,O=C(OCCc1ccccc1)c1ccccc1,0.0,valid,O=C(OCCc1ccccc1)c1ccccc1,O=C(OCCc1ccccc1)c1ccccc1,O=C(OCCc1ccccc1)c1ccccc1,0,,included_representative,M_821e28052f16ee8f,train
3609,TOX26575,OC[C@@H](O)[C@H]1O[C@@H]2O[C@@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O,0.0,valid,OC[C@@H](O)[C@H]1O[C@@H]2O[C@@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O,OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O,C1CC2OCOC2O1,0,,included_representative,M_258e419a5c090d8c,train
3610,TOX26579,Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O,0.0,valid,Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O,Cc1cn(C2CC(F)C(CO)O2)c(=O)[nH]c1=O,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,,included_representative,M_a218ac24cd7eda00,test
3611,TOX26578,O=S(=O)([O-])c1cc(O)c2c(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)[O-])cccc34)cc(S(=O)(=O)[O-])cc2c1,,valid,O=S(=O)(O)c1cc(O)c2c(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)cc(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)cc(S(=O)(=O)O)cc2c1,c1ccc(Nc2ccc(N=Nc3cccc4ccccc34)c3ccccc23)cc1,0,,missing_label,,
3612,TOX20802,CC(C)CCCCCCc1ccc(OCCOCCO)cc1,0.0,valid,CC(C)CCCCCCc1ccc(OCCOCCO)cc1,CC(C)CCCCCCc1ccc(OCCOCCO)cc1,c1ccccc1,0,,included_representative,M_6126230b8ff02606,train
3613,TOX1921,OCC#CCO,0.0,valid,OCC#CCO,OCC#CCO,__ACYCLIC__,0,,included_representative,M_33a857c11a83d158,train
3614,TOX26315,CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@H]21,0.0,valid,CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@H]21,CCCN1CCCC2Cc3nc(N)ncc3CC21,c1ncc2c(n1)CC1CCCNC1C2,0,,included_representative,M_4eb1ac69da1144ef,train
3615,TOX26313,O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,0.0,valid,O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5,O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5,O=C1CCC2C3Cc4cccc5c4C2(CCN3CC2CC2)C1O5,0,,included_representative,M_9e235b8ec0f5b3a7,test
3616,TOX12832,O=C(O)C(Br)CBr,0.0,valid,O=C(O)C(Br)CBr,O=C(O)C(Br)CBr,__ACYCLIC__,0,,included_representative,M_2091c1467a4d45ff,train
3617,TOX26319,CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1,0.0,valid,CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O,CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14,O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1,0,,included_representative,M_ccadea9e87bc22c3,calibration
3618,TOX26318,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,,valid,COC(=O)C1=C(C)N=C(C)C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,COC(=O)C1=C(C)N=C(C)C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,O=C(OCCCN1CCC(c2ccccc2)(c2ccccc2)CC1)C1C=NC=CC1c1ccccc1,0,,missing_label,,
3619,TOX12646,CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,,valid,CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,__ACYCLIC__,0,,missing_label,,
3620,TOX12647,N#CSCSc1nc2ccccc2s1,1.0,valid,N#CSCSc1nc2ccccc2s1,N#CSCSc1nc2ccccc2s1,c1ccc2scnc2c1,0,,included_representative,M_7e4e289d7d4365b9,test
3621,TOX7591,C=CC(=O)NC(C)(C)CS(=O)(=O)[O-],,valid,C=CC(=O)NC(C)(C)CS(=O)(=O)O,C=CC(=O)NC(C)(C)CS(=O)(=O)O,__ACYCLIC__,0,,missing_label,M_f1719891c6e0db3a,train
3622,TOX7593,Clc1ccc(C(Cl)(Cl)Cl)cc1,0.0,valid,Clc1ccc(C(Cl)(Cl)Cl)cc1,Clc1ccc(C(Cl)(Cl)Cl)cc1,c1ccccc1,0,,included_representative,M_b1cef776bea87f25,train
3623,TOX7595,CCCCCCCCS(=O)(=O)[O-],0.0,valid,CCCCCCCCS(=O)(=O)O,CCCCCCCCS(=O)(=O)O,__ACYCLIC__,0,,included_representative,M_6c3026f404823190,train
3624,TOX7594,Cc1ccc(/N=N/c2c(O)c(C(=O)[O-])cc3ccccc23)c(S(=O)(=O)[O-])c1,,valid,Cc1ccc(N=Nc2c(O)c(C(=O)O)cc3ccccc23)c(S(=O)(=O)O)c1,Cc1ccc(N=Nc2c(O)c(C(=O)O)cc3ccccc23)c(S(=O)(=O)O)c1,c1ccc(N=Nc2cccc3ccccc23)cc1,0,,missing_label,,
3625,TOX7833,CCc1cccc(C)c1N,0.0,valid,CCc1cccc(C)c1N,CCc1cccc(C)c1N,c1ccccc1,0,,included_representative,M_69bbf7af75c7cd00,train
3626,TOX7599,O=C([O-])CS,0.0,valid,O=C(O)CS,O=C(O)CS,__ACYCLIC__,0,,included_representative,M_ec09b9d1e20f291f,train
3627,TOX7598,CC(C)OB(OC(C)C)OC(C)C,0.0,valid,CC(C)OB(OC(C)C)OC(C)C,CC(C)OB(OC(C)C)OC(C)C,__ACYCLIC__,0,,included_representative,M_60817b94ff3dbbec,train
3628,TOX7844,C[C@]12C(=O)OC(=O)[C@H]1[C@H]1C=C[C@@H]2C1,0.0,valid,C[C@]12C(=O)OC(=O)C1[C@H]1C=C[C@@H]2C1,CC12C(=O)OC(=O)C1C1C=CC2C1,O=C1OC(=O)C2C3C=CC(C3)C12,0,,included_representative,M_b60a8515076fe1c5,calibration
3629,TOX7841,CC(C)CCCCCOC(=O)CS,0.0,valid,CC(C)CCCCCOC(=O)CS,CC(C)CCCCCOC(=O)CS,__ACYCLIC__,0,,included_representative,M_64f2fd6bf54b768f,train
3630,TOX12640,CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,,valid,CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,c1ccc(Oc2ccc(OCCOc3ccccn3)cc2)cc1,0,,missing_label,,
3631,TOX12641,O=C(O)c1c(Cl)ccc2cc(Cl)cnc12,0.0,valid,O=C(O)c1c(Cl)ccc2cc(Cl)cnc12,O=C(O)c1c(Cl)ccc2cc(Cl)cnc12,c1ccc2ncccc2c1,0,,included_representative,M_d25a14ea120ca7ba,train
3632,TOX7837,CCC(O)OCC(C)OC(O)CC,0.0,valid,CCC(O)OCC(C)OC(O)CC,CCC(O)OCC(C)OC(O)CC,__ACYCLIC__,0,,included_representative,M_11a018309ce023b7,train
3633,TOX25002,COc1ccc(/C=N/NC(=O)c2ccncc2)cc1OC,0.0,valid,COc1ccc(/C=N/NC(=O)c2ccncc2)cc1OC,COc1ccc(C=NNC(=O)c2ccncc2)cc1OC,O=C(NN=Cc1ccccc1)c1ccncc1,0,,included_representative,M_03eb91fce15674f1,calibration
3634,TOX7834,C=CC(=O)OCCC(=O)O,0.0,valid,C=CC(=O)OCCC(=O)O,C=CC(=O)OCCC(=O)O,__ACYCLIC__,0,,included_representative,M_7ef9fd58655280b0,train
3635,TOX25003,CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1,0.0,valid,CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1,CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1,c1ccccc1,0,,included_representative,M_45c621eca1688346,train
3636,TOX4160,CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],1.0,valid,CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_9cbfda3221f5c68a,train
3637,TOX26126,CC[C@@]1(c2ccccc2)NC(=O)N(C)C1=O,0.0,valid,CC[C@@]1(c2ccccc2)NC(=O)N(C)C1=O,CCC1(c2ccccc2)NC(=O)N(C)C1=O,O=C1NC(=O)C(c2ccccc2)N1,0,,included_representative,M_e8e1b5299b8c753e,train
3638,TOX4164,COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,0.0,valid,COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,O=C(Nc1ncccn1)NS(=O)(=O)Cc1ccccc1,0,,included_representative,M_a9bb02a9890afcb1,test
3639,TOX4166,O=C1C=CC(=O)O1,0.0,valid,O=C1C=CC(=O)O1,O=C1C=CC(=O)O1,O=C1C=CC(=O)O1,0,,included_representative,M_3f53fcefd251a412,train
3640,TOX12649,CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C,,valid,CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C,CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C,O=C(OCN1C(=O)C2=C(CCCC2)C1=O)C1CC1,0,,missing_label,,
3641,TOX28551,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)[O-].C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)[O-],0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
3642,TOX1193,CC(C)NCC(O)c1ccc2ccccc2c1,0.0,valid,CC(C)NCC(O)c1ccc2ccccc2c1,CC(C)NCC(O)c1ccc2ccccc2c1,c1ccc2ccccc2c1,0,,included_representative,M_cbd97f4ce82d80a4,test
3643,TOX3518,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,,valid,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,c1ccc2c(c1)Nc1ccccc1S2,0,,missing_label,,
3644,TOX1191,Nc1ccc2cc3ccc(N)cc3nc2c1,1.0,valid,Nc1ccc2cc3ccc(N)cc3nc2c1,Nc1ccc2cc3ccc(N)cc3nc2c1,c1ccc2nc3ccccc3cc2c1,0,,included_representative,M_d411b377c03bbabd,calibration
3645,TOX1189,CNNCc1ccc(C(=O)NC(C)C)cc1,0.0,valid,CNNCc1ccc(C(=O)NC(C)C)cc1,CNNCc1ccc(C(=O)NC(C)C)cc1,c1ccccc1,0,,included_representative,M_36f3c083342a5fbe,train
3646,TOX1196,CC(C)Nc1nc(Cl)nc(NC(C)C)n1,0.0,valid,CC(C)Nc1nc(Cl)nc(NC(C)C)n1,CC(C)Nc1nc(Cl)nc(NC(C)C)n1,c1ncncn1,0,,included_representative,M_ef3ecf7ffcdef2a9,train
3647,TOX1195,O=S1(=O)CCCO1,0.0,valid,O=S1(=O)CCCO1,O=S1(=O)CCCO1,O=S1(=O)CCCO1,0,,included_representative,M_a82fc79a6183047c,train
3648,TOX27040,CCC(C)(CCC(C)C)C(=O)[O-].CCC(C)(CCC(C)C)C(=O)[O-].[Zn+2],0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
3649,TOX27041,C=CCON/C(CCC)=C1\C(=O)CC(C)(C)C(C(=O)OC)=C1[O-],,valid,C=CCON=C(CCC)C1C(=O)CC(C)(C)C(C(=O)OC)C1=O,C=CCON=C(CCC)C1C(=O)CC(C)(C)C(C(=O)OC)C1=O,O=C1CCCC(=O)C1,0,,missing_label,,
3650,TOX27042,CC(=O)/C=C/C1C(C)=CCC(C)C1(C)C,0.0,valid,CC(=O)C=CC1=C(C)CCC(C)C1(C)C,CC(=O)C=CC1=C(C)CCC(C)C1(C)C,C1=CCCCC1,0,,included_representative,M_4c40b47be499923b,calibration
3651,TOX27043,O=S(=O)([O-])SSS(=O)(=O)[O-],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
3652,TOX27044,CCCCCCCCCCCC(=O)OCC,0.0,valid,CCCCCCCCCCCC(=O)OCC,CCCCCCCCCCCC(=O)OCC,__ACYCLIC__,0,,included_representative,M_8c6911f8b19518ea,train
3653,TOX27045,C=C1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C,0.0,valid,C=C1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C,C=C1C2CCC3C2C(C)(C)CCCC13C,C=C1C2CCC3C1CCCCC23,0,,included_representative,M_6c30b71ce8fb1bae,test
3654,TOX27046,CCCCOC(=O)C(C)CC,0.0,valid,CCCCOC(=O)C(C)CC,CCCCOC(=O)C(C)CC,__ACYCLIC__,0,,included_representative,M_f62c66309fccad2d,train
3655,TOX19721,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,,valid,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,__ACYCLIC__,0,,missing_label,,
3656,TOX11800,COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,1.0,valid,COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,O=C(c1ccc2[nH]cnc2c1)c1cccs1,0,,included_representative,M_85776994fbfa3562,train
3657,TOX24782,Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O,,valid,Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O,Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O,O=C1c2ccccc2C(=O)c2ccccc21,0,,missing_label,,
3658,TOX24780,Cc1cc(Cl)c(C)cc1Cl,,valid,Cc1cc(Cl)c(C)cc1Cl,Cc1cc(Cl)c(C)cc1Cl,c1ccccc1,0,,missing_label,,
3659,TOX24781,Clc1nc(C(Cl)(Cl)Cl)c(Cl)c(Cl)c1Cl,,valid,Clc1nc(C(Cl)(Cl)Cl)c(Cl)c(Cl)c1Cl,Clc1nc(C(Cl)(Cl)Cl)c(Cl)c(Cl)c1Cl,c1ccncc1,0,,missing_label,,
3660,TOX24787,O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1,,valid,O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1,O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1,c1ccc(Nc2ccc3ccccc3c2)cc1,0,,missing_label,,
3661,TOX24784,C=C(C)C(=O)OCCC(C)OC(=O)C(=C)C,,valid,C=C(C)C(=O)OCCC(C)OC(=O)C(=C)C,C=C(C)C(=O)OCCC(C)OC(=O)C(=C)C,__ACYCLIC__,0,,missing_label,,
3662,TOX24785,CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1,0.0,valid,Cc1cc(=O)n(-c2cccc(S(=O)(=O)O)c2)[nH]1,Cc1cc(=O)n(-c2cccc(S(=O)(=O)O)c2)[nH]1,O=c1cc[nH]n1-c1ccccc1,0,,included_representative,M_7c44380bd8be8703,train
3663,TOX24966,CC(C)CC(C)N(c1ccccc1)c1ccc(N)cc1,1.0,valid,CC(C)CC(C)N(c1ccccc1)c1ccc(N)cc1,CC(C)CC(C)N(c1ccccc1)c1ccc(N)cc1,c1ccc(Nc2ccccc2)cc1,0,,included_representative,M_fa1c4aa7626d0629,calibration
3664,TOX24967,OCC1(CO)COCOC1,,valid,OCC1(CO)COCOC1,OCC1(CO)COCOC1,C1COCOC1,0,,missing_label,,
3665,TOX24788,O=S(=O)(O)c1ccc2ccccc2c1,,valid,O=S(=O)(O)c1ccc2ccccc2c1,O=S(=O)(O)c1ccc2ccccc2c1,c1ccc2ccccc2c1,0,,missing_label,M_003719abf88cacaa,test
3666,TOX24962,Nc1cccc(S(=O)(=O)c2cccc(N)c2)c1,,valid,Nc1cccc(S(=O)(=O)c2cccc(N)c2)c1,Nc1cccc(S(=O)(=O)c2cccc(N)c2)c1,O=S(=O)(c1ccccc1)c1ccccc1,0,,missing_label,,
3667,TOX24963,CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1,0.0,valid,Cc1cc(=O)n(-c2ccc(C(=O)O)cc2)[nH]1,Cc1cc(=O)n(-c2ccc(C(=O)O)cc2)[nH]1,O=c1cc[nH]n1-c1ccccc1,0,,included_representative,M_f4870ffe112b5b44,train
3668,TOX24960,Nc1ccc(C(=O)OCCCOC(=O)c2ccc(N)cc2)cc1,,valid,Nc1ccc(C(=O)OCCCOC(=O)c2ccc(N)cc2)cc1,Nc1ccc(C(=O)OCCCOC(=O)c2ccc(N)cc2)cc1,O=C(OCCCOC(=O)c1ccccc1)c1ccccc1,0,,missing_label,,
3669,TOX24961,CC(C)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C,0.0,valid,CC(C)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C,CC(C)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C,O=C(NCCCCCCNC(=O)OCCN1CCOC1)OCCN1CCOC1,0,,included_representative,M_58ac46f7518f2b35,test
3670,TOX6088,Clc1ccc(Cl)c(Cl)c1Cl,0.0,valid,Clc1ccc(Cl)c(Cl)c1Cl,Clc1ccc(Cl)c(Cl)c1Cl,c1ccccc1,0,,included_representative,M_c31388593dee8da9,train
3671,TOX2647,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,0.0,valid,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,O=S1(=O)NC(Cc2ccccc2)Nc2ccccc21,0,,included_representative,M_dc6f5602bfc7c258,train
3672,TOX2644,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,0.0,valid,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_c8d04e37baf052e0,calibration
3673,TOX2643,CCC1(CC)C(=O)NC(=O)NC1=O,0.0,valid,CCC1(CC)C(=O)NC(=O)NC1=O,CCC1(CC)C(=O)NC(=O)NC1=O,O=C1CC(=O)NC(=O)N1,0,,included_representative,M_ad87086efc8e887e,calibration
3674,TOX2640,C[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,0.0,valid,C[C@H]1C(=NC(=O)C(NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,CC1C(=NC(=O)C(NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,O=C(Cc1cscn1)N=C1CNC1=O,0,,included_representative,M_bb7cf5399a8ef226,test
3675,TOX16999,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,0.0,valid,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2C=O,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2C=O,O=c1nc[nH]c2c1NC(CNc1ccccc1)CN2,0,,included_representative,M_7a39a795581675a0,test
3676,TOX6080,O=C(O)c1ccc(C(=O)O)cc1,0.0,valid,O=C(O)c1ccc(C(=O)O)cc1,O=C(O)c1ccc(C(=O)O)cc1,c1ccccc1,0,,included_representative,M_db9e8b7acc2922d1,train
3677,TOX6081,CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1,1.0,valid,CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1,CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_bb7e16201de45ca3,calibration
3678,TOX6082,BrCC(Br)(Br)Br,,valid,BrCC(Br)(Br)Br,BrCC(Br)(Br)Br,__ACYCLIC__,0,,missing_label,,
3679,TOX6083,BrC(Br)C(Br)Br,0.0,valid,BrC(Br)C(Br)Br,BrC(Br)C(Br)Br,__ACYCLIC__,0,,included_representative,M_22e085c4bdf76997,train
3680,TOX6084,O=C1OC(=O)c2c(Br)c(Br)c(Br)c(Br)c21,0.0,valid,O=C1OC(=O)c2c(Br)c(Br)c(Br)c(Br)c21,O=C1OC(=O)c2c(Br)c(Br)c(Br)c(Br)c21,O=C1OC(=O)c2ccccc21,0,,included_representative,M_40f7dd8990bbbf79,calibration
3681,TOX2649,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,,valid,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,O=C(Oc1ccccc1)c1ccccc1,0,,missing_label,,
3682,TOX5690,CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C,,valid,CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C,CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C,c1ccccc1,0,,missing_label,,
3683,TOX5692,C=CC(=C)CCC=C(C)C,,valid,C=CC(=C)CCC=C(C)C,C=CC(=C)CCC=C(C)C,__ACYCLIC__,0,,missing_label,,
3684,TOX5693,C=CCc1cc(OC)c2c(c1)OCO2,0.0,valid,C=CCc1cc(OC)c2c(c1)OCO2,C=CCc1cc(OC)c2c(c1)OCO2,c1ccc2c(c1)OCO2,0,,included_representative,M_bfd4b7b4ff064cf1,test
3685,TOX5696,Nc1ccc(N)c2ccccc12,1.0,valid,Nc1ccc(N)c2ccccc12,Nc1ccc(N)c2ccccc12,c1ccc2ccccc2c1,0,,included_representative,M_7f93bcaa2f9fc397,test
3686,TOX1735,CS(C)=O,0.0,valid,C[S+](C)[O-],C[S+](C)[O-],__ACYCLIC__,0,,included_representative,M_aa67df5223004e98,train
3687,TOX1731,CO,0.0,valid,CO,CO,__ACYCLIC__,0,,included_representative,M_fc8842c641d91506,train
3688,TOX1739,CCCO,0.0,valid,CCCO,CCCO,__ACYCLIC__,0,,included_representative,M_462b618a7419d00d,train
3689,TOX25789,CNC(=O)OCC[N+](C)(C)C,0.0,valid,CNC(=O)OCC[N+](C)(C)C,CNC(=O)OCC[N+](C)(C)C,__ACYCLIC__,0,,included_representative,M_10dec9ce32f1a2b3,train
3690,TOX28423,c1ccc2cc(CC3=NCCN3)ccc2c1,0.0,valid,c1ccc2cc(CC3=NCCN3)ccc2c1,c1ccc2cc(CC3=NCCN3)ccc2c1,c1ccc2cc(CC3=NCCN3)ccc2c1,0,,included_representative,M_0d50061ed9c2f24e,test
3691,TOX25785,C[C@]12N[C@H](Cc3ccccc31)c1ccccc12,,valid,C[C@]12N[C@H](Cc3ccccc31)c1ccccc12,CC12NC(Cc3ccccc31)c1ccccc12,c1ccc2c(c1)CC1NC2c2ccccc21,0,,missing_label,,
3692,TOX25787,CC1(C)CCC(NC(=O)[C@@H](N)CCC(=O)O)CC1,0.0,valid,CC1(C)CCC(NC(=O)C(N)CCC(=O)O)CC1,CC1(C)CCC(NC(=O)C(N)CCC(=O)O)CC1,C1CCCCC1,0,,included_representative,M_e79090b47165c7db,calibration
3693,TOX6339,Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,0.0,valid,Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,c1ccc2c(c1)CCCO2,0,,included_representative,M_ca3a0348ea2cd8a3,test
3694,TOX25781,CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccccc2)cc1,0.0,valid,CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccccc2)cc1,CC[N+](CC)(CC)CCOc1ccc(C=Cc2ccccc2)cc1,C(=Cc1ccccc1)c1ccccc1,0,,included_representative,M_dc8dc56a5cb57597,train
3695,TOX25783,Cc1cccc(C)c1OCC(C)N,0.0,valid,Cc1cccc(C)c1OCC(C)N,Cc1cccc(C)c1OCC(C)N,c1ccccc1,0,,included_representative,M_632b76be4c42a8f7,train
3696,TOX25782,COc1ccc(OC)c(C(O)C(C)N)c1,0.0,valid,COc1ccc(OC)c(C(O)C(C)N)c1,COc1ccc(OC)c(C(O)C(C)N)c1,c1ccccc1,0,,included_representative,M_7b83bd437831bf27,train
3697,TOX2422,Nc1ccc(Cc2ccc(N)cc2)cc1,0.0,valid,Nc1ccc(Cc2ccc(N)cc2)cc1,Nc1ccc(Cc2ccc(N)cc2)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_e16d602c9c76a63a,calibration
3698,TOX28554,CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1,,valid,CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1,CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1,c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1,0,,missing_label,,
3699,TOX2421,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,0.0,valid,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,c1ccc2[nH]ccc2c1,0,,included_representative,M_6a010f61d3933e3e,train
3700,TOX5346,CC(=O)OCc1ccco1,0.0,valid,CC(=O)OCc1ccco1,CC(=O)OCc1ccco1,c1ccoc1,0,,included_representative,M_de7f42a51ff9dd07,calibration
3701,TOX5347,OCc1ccco1,0.0,valid,OCc1ccco1,OCc1ccco1,c1ccoc1,0,,included_representative,M_4917920d5afe2dc0,calibration
3702,TOX2425,O=C(c1ccc(O)cc1)c1ccc(O)cc1,,valid,O=C(c1ccc(O)cc1)c1ccc(O)cc1,O=C(c1ccc(O)cc1)c1ccc(O)cc1,O=C(c1ccccc1)c1ccccc1,0,,missing_label,,
3703,TOX26258,CN1CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,,valid,CN1CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,CN1CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,O=C(OC1CCCNC1)C(c1ccccc1)c1ccccc1,0,,missing_label,,
3704,TOX12638,COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1,1.0,valid,COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1,COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1,c1ccc(COc2ccn(-c3ccccc3)n2)cc1,0,,included_representative,M_084c9b2ac494ed1a,test
3705,TOX12637,CC1=NNC(=O)N(/N=C/c2cccnc2)C1,0.0,valid,CC1=NNC(=O)N(/N=C/c2cccnc2)C1,CC1=NNC(=O)N(N=Cc2cccnc2)C1,O=C1NN=CCN1N=Cc1cccnc1,0,,included_representative,M_9bcac76bc621c255,test
3706,TOX26707,CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)[C@@H](C)C[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C,,valid,CCC(C(=O)C(C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H](C(CC)C(=O)O)[C@@H](C)C[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C,CCC(C(=O)O)C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)C(C)CC1C,O=C(CCCC1CCCCO1)CC1CCCC2(C=CCC3(CCC(C4CCCCO4)O3)O2)O1,0,,missing_label,,
3707,TOX12631,COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.0,valid,COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,O=C1OCCN1Nc1ccccc1,0,,included_representative,M_3e8e6b63666150a6,test
3708,TOX12630,c1ccc(CNc2[nH]cnc3ncnc2-3)cc1,,valid,c1ccc(CNc2ncnc3[nH]cnc23)cc1,c1ccc(CNc2ncnc3[nH]cnc23)cc1,c1ccc(CNc2ncnc3[nH]cnc23)cc1,0,,missing_label,,
3709,TOX25561,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)[O-],0.0,valid,CC1(C)S[C@@H]2C(NC(=O)C(C(=O)O)c3ccsc3)C(=O)N2C1C(=O)O,CC1(C)SC2C(NC(=O)C(C(=O)O)c3ccsc3)C(=O)N2C1C(=O)O,O=C(Cc1ccsc1)NC1C(=O)N2CCSC12,0,,included_representative,M_3cc6d4c06b4096fa,calibration
3710,TOX25560,C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccccc21.C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccccc21,,multiple_carbon_fragments,,,,0,,missing_label,,
3711,TOX25563,CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C.O=S(=O)(O)c1ccc2ccccc2c1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
3712,TOX25562,CCN(CCCc1ccccc1)CCCc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
3713,TOX25567,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl,0.0,valid,Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,c1ccc(Nc2ccccc2)cc1,0,,included_representative,M_5a1139024390e5e5,calibration
3714,TOX25566,CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1.CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12,,multiple_carbon_fragments,,,,0,,missing_label,,
3715,TOX25569,COc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C)CC3,0.0,valid,COc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C)CC3,COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3,c1ccc2c(c1)CC1NCCC23CCCCC13,0,,included_representative,M_0c3f8f21579da746,train
3716,TOX25568,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,0.0,valid,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,c1ccc(Nc2ccnc3ccccc23)cc1,0,,included_representative,M_d88189f7b9cf9448,test
3717,TOX28537,CCN(CC)c1ccc(N=Nc2ccc(S(=O)(=O)N(C)C)cc2)c(S(=O)(=O)NCC[n+]2ccccc2)c1,0.0,valid,CCN(CC)c1ccc(N=Nc2ccc(S(=O)(=O)N(C)C)cc2)c(S(=O)(=O)NCC[n+]2ccccc2)c1,CCN(CC)c1ccc(N=Nc2ccc(S(=O)(=O)N(C)C)cc2)c(S(=O)(=O)NCC[n+]2ccccc2)c1,O=S(=O)(NCC[n+]1ccccc1)c1ccccc1N=Nc1ccccc1,0,,included_representative,M_d967dfca2c9b8c16,test
3718,TOX14742,CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)C[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,,valid,CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)C[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=CC(C(=O)O1)[C@]34O)O2,CCC1OC2(CCC1C)CC1CC(CC=C(C)CC(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2,O=C1OC2CC(CC=CCCC=CC=C3COC4CC=CC1C34)OC1(CCCCO1)C2,0,,missing_label,,
3719,TOX3594,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,0.0,valid,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,O=C1CCCC(OC2CCC(OC3CCCCO3)CO2)CCCC(OC2CCCCO2)C=CC=CCCO1,0,,included_representative,M_595182e98c3809ac,calibration
3720,TOX3591,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1,0.0,valid,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1,C1CCN2CC3CC(CN4CCCCC34)C2C1,C1CCN2CC3CC(CN4CCCCC34)C2C1,0,,included_representative,M_957dad63d0551c91,train
3721,TOX3590,C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H](C)N1,0.0,valid,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1,O=c1ccn(C2CC2)c2cc(N3CCNCC3)ccc12,0,,included_representative,M_afa874cd1c6dd21e,calibration
3722,TOX3593,O=C1CSC2(CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)N1,1.0,valid,O=C1CSC2(CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)N1,O=C1CSC2(CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)N1,O=C1CSC2(CCN(CCCN3c4ccccc4Sc4ccccc43)CC2)N1,0,,included_representative,M_3b7d82e198f74be7,train
3723,TOX28531,CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1,0.0,valid,CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1,CC1(C)OCC(COC(=O)CCc2ccc(OCC(O)CNCCNC(=O)N3CCOCC3)cc2)O1,O=C(CCc1ccc(OCCCNCCNC(=O)N2CCOCC2)cc1)OCC1COCO1,0,,included_representative,M_9c54e96f732a05a1,calibration
3724,TOX21847,CCCCOC(=O)CCCCCCCCC(=O)OCCCC,0.0,valid,CCCCOC(=O)CCCCCCCCC(=O)OCCCC,CCCCOC(=O)CCCCCCCCC(=O)OCCCC,__ACYCLIC__,0,,included_representative,M_ddcd93175ddeab20,train
3725,TOX28533,N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1,0.0,valid,N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1,N#CC(=C1SCC(c2ccc(Cl)cc2Cl)S1)n1ccnc1,C(=C1SCC(c2ccccc2)S1)n1ccnc1,0,,included_representative,M_d0fadfe9247801cc,test
3726,TOX28532,O=C([O-])c1ccccc1Nc1cc(Cl)ccc1C(=O)[O-],0.0,valid,O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O,O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O,c1ccc(Nc2ccccc2)cc1,0,,included_representative,M_ae9706a5e2c3920a,calibration
3727,TOX16299,CCCCCCCCN(C)C,0.0,valid,CCCCCCCCN(C)C,CCCCCCCCN(C)C,__ACYCLIC__,0,,included_representative,M_8a347e3c9b57d6e5,train
3728,TOX7061,Oc1ccc2ccccc2c1,1.0,valid,Oc1ccc2ccccc2c1,Oc1ccc2ccccc2c1,c1ccc2ccccc2c1,0,,included_representative,M_45a524c6b7883abb,test
3729,TOX7066,CCCCCCCCCCCC(=O)N(C)CC(=O)[O-],0.0,valid,CCCCCCCCCCCC(=O)N(C)CC(=O)O,CCCCCCCCCCCC(=O)N(C)CC(=O)O,__ACYCLIC__,0,,included_representative,M_abf8e71a0cb31de5,train
3730,TOX7069,CCC(C)CO,0.0,valid,CCC(C)CO,CCC(C)CO,__ACYCLIC__,0,,included_representative,M_61d3f36629cd793d,train
3731,TOX3771,Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1,0.0,valid,Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1,Nc1ncnc2c1ncn2C1CCC(CO)O1,c1ncc2ncn(C3CCCO3)c2n1,0,,included_representative,M_614edeefe86eb22a,test
3732,TOX3775,O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1,0.0,valid,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,0,,consistent_duplicate_collapsed,M_67d8cc040782f316,calibration
3733,TOX28648,O=C(OCC1(COC(=O)c2cccnc2)CCCC(COC(=O)c2cccnc2)(COC(=O)c2cccnc2)C1O)c1cccnc1,0.0,valid,O=C(OCC1(COC(=O)c2cccnc2)CCCC(COC(=O)c2cccnc2)(COC(=O)c2cccnc2)C1O)c1cccnc1,O=C(OCC1(COC(=O)c2cccnc2)CCCC(COC(=O)c2cccnc2)(COC(=O)c2cccnc2)C1O)c1cccnc1,O=C(OCC1(COC(=O)c2cccnc2)CCCC(COC(=O)c2cccnc2)(COC(=O)c2cccnc2)C1)c1cccnc1,0,,included_representative,M_4404defa6d68c2fa,calibration
3734,TOX4902,CN1CSC(=S)N(C)C1,0.0,valid,CN1CSC(=S)N(C)C1,CN1CSC(=S)N(C)C1,S=C1NCNCS1,0,,included_representative,M_ed9b986757f81b65,test
3735,TOX4906,O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1,1.0,valid,O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1,O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1,O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1,0,,included_representative,M_f6a64d51a6172ca6,train
3736,TOX24342,CCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)NC12CCC(OC)CC2,,valid,CCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)NC12CCC(OC)CC2,CCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)NC12CCC(OC)CC2,O=C1NC2(C=C1c1ccccc1)CCCCC2,0,,missing_label,,
3737,TOX21336,[O-]c1cc(Cl)c(Cl)cc1Cl,1.0,valid,Oc1cc(Cl)c(Cl)cc1Cl,Oc1cc(Cl)c(Cl)cc1Cl,c1ccccc1,0,,consistent_duplicate_collapsed,M_c2d9e360545b7b0f,train
3738,TOX21197,CCCCCC/C=C\CCCCCCCC(=O)O,0.0,valid,CCCCCC/C=C\CCCCCCCC(=O)O,CCCCCCC=CCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_70948e40acb84db1,train
3739,TOX21190,C=C(C)[C@@H]1CC=C(C=O)CC1,0.0,valid,C=C(C)[C@@H]1CC=C(C=O)CC1,C=C(C)C1CC=C(C=O)CC1,C1=CCCCC1,0,,included_representative,M_1b49688d27d46ac5,calibration
3740,TOX24347,COc1ccc(C(C)=O)cc1,0.0,valid,COc1ccc(C(C)=O)cc1,COc1ccc(C(C)=O)cc1,c1ccccc1,0,,included_representative,M_4da4578ea77ca926,train
3741,TOX7452,COc1cc(Cl)ccc1Cl,0.0,valid,COc1cc(Cl)ccc1Cl,COc1cc(Cl)ccc1Cl,c1ccccc1,0,,included_representative,M_bb3a095e1283a2d1,train
3742,TOX7454,CC(=O)CC(=O)N(C)C,0.0,valid,CC(=O)CC(=O)N(C)C,CC(=O)CC(=O)N(C)C,__ACYCLIC__,0,,included_representative,M_bb87cd06f88bf4cd,train
3743,TOX26142,Cc1cccc(C)c1NC(=O)CN1CCCCCC1,0.0,valid,Cc1cccc(C)c1NC(=O)CN1CCCCCC1,Cc1cccc(C)c1NC(=O)CN1CCCCCC1,O=C(CN1CCCCCC1)Nc1ccccc1,0,,included_representative,M_ad20bdc18825f5e0,train
3744,TOX26140,Cc1nc2ccccc2n1Cc1ccc(Cl)cc1,,valid,Cc1nc2ccccc2n1Cc1ccc(Cl)cc1,Cc1nc2ccccc2n1Cc1ccc(Cl)cc1,c1ccc(Cn2cnc3ccccc32)cc1,0,,missing_label,,
3745,TOX26146,C[C@@H](Cc1ccccc1)N(C)C,0.0,valid,C[C@@H](Cc1ccccc1)N(C)C,CC(Cc1ccccc1)N(C)C,c1ccccc1,0,,included_representative,M_9fab5620e478e9d6,train
3746,TOX26147,O=C(CN1CCNCC1)NC1CCCCC1,0.0,valid,O=C(CN1CCNCC1)NC1CCCCC1,O=C(CN1CCNCC1)NC1CCCCC1,O=C(CN1CCNCC1)NC1CCCCC1,0,,included_representative,M_09f849bce30b79aa,test
3747,TOX26144,CCCCNCC(O)c1ccc(O)cc1,0.0,valid,CCCCNCC(O)c1ccc(O)cc1,CCCCNCC(O)c1ccc(O)cc1,c1ccccc1,0,,included_representative,M_bd8738e725253037,train
3748,TOX26145,CC(Cc1ccccc1)NCc1ccccc1Cl,,valid,CC(Cc1ccccc1)NCc1ccccc1Cl,CC(Cc1ccccc1)NCc1ccccc1Cl,c1ccc(CCNCc2ccccc2)cc1,0,,missing_label,,
3749,TOX26148,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OC(F)F,,valid,COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccccc1OC(F)F,COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccccc1OC(F)F,C1=CC(c2ccccc2)CC=N1,0,,missing_label,,
3750,TOX27545,CCCCCCCCCCCSCC(=O)O,0.0,valid,CCCCCCCCCCCSCC(=O)O,CCCCCCCCCCCSCC(=O)O,__ACYCLIC__,0,,included_representative,M_1a4410ff6e18960b,train
3751,TOX27547,COC(CC(C)CCCC(C)(C)O)OC,0.0,valid,COC(CC(C)CCCC(C)(C)O)OC,COC(CC(C)CCCC(C)(C)O)OC,__ACYCLIC__,0,,included_representative,M_5e27413f28c3b026,train
3752,TOX27540,Oc1ccc2c(c1)-c1ccccc1C2,1.0,valid,Oc1ccc2c(c1)-c1ccccc1C2,Oc1ccc2c(c1)-c1ccccc1C2,c1ccc2c(c1)Cc1ccccc1-2,0,,included_representative,M_b9a0bf3fefbfdecd,test
3753,TOX27543,COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C,0.0,valid,COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C,COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C,O=C(Nc1ccccc1)c1ccco1,0,,included_representative,M_043b92e2cb3be3b5,calibration
3754,TOX27542,CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1,,valid,CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1,COC=C(C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1,c1ccc(COc2ccccn2)cc1,0,,missing_label,,
3755,TOX27239,C=CC(C)(O)CC/C=C(/C)CCC=C(C)C,0.0,valid,C=CC(C)(O)CC/C=C(/C)CCC=C(C)C,C=CC(C)(O)CCC=C(C)CCC=C(C)C,__ACYCLIC__,0,,conflicting_identity_labels,,
3756,TOX27549,CCOC(=O)CC1(C)OCC(C)O1,0.0,valid,CCOC(=O)CC1(C)OCC(C)O1,CCOC(=O)CC1(C)OCC(C)O1,C1COCO1,0,,included_representative,M_cefe8a6e15c7d51a,calibration
3757,TOX5508,O=C(O)CCCCC1CCSS1,0.0,valid,O=C(O)CCCCC1CCSS1,O=C(O)CCCCC1CCSS1,C1CSSC1,0,,included_representative,M_344daf2877fb2af7,test
3758,TOX21692,COC(=O)CC(C(C)=O)C(=O)OC,0.0,valid,COC(=O)CC(C(C)=O)C(=O)OC,COC(=O)CC(C(C)=O)C(=O)OC,__ACYCLIC__,0,,included_representative,M_5828f4862ba54cc2,train
3759,TOX21691,CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C,,valid,CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C,CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C,c1ccccc1,0,,missing_label,,
3760,TOX5501,CC1CCC(C(C)CS)CC1S,0.0,valid,CC1CCC(C(C)CS)CC1S,CC1CCC(C(C)CS)CC1S,C1CCCCC1,0,,included_representative,M_48ab449e041b1742,calibration
3761,TOX5502,C=CC(C)(O)CCC=C(C)C,0.0,valid,C=CC(C)(O)CCC=C(C)C,C=CC(C)(O)CCC=C(C)C,__ACYCLIC__,0,,included_representative,M_2db8df98067d2cff,train
3762,TOX5503,C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1N,0.0,valid,C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1N,C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1N,c1ccccc1,0,,included_representative,M_cc3de63ea0592d60,train
3763,TOX5505,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,0.0,valid,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,CCCCCC=CCC=CCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_4ad29d399d6b2121,train
3764,TOX5506,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,0.0,valid,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,CCC=CCC=CCC=CCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_f90e7855d52b72fa,train
3765,TOX6851,COCCC#N,0.0,valid,COCCC#N,COCCC#N,__ACYCLIC__,0,,included_representative,M_c66b12b90dc9dc6e,train
3766,TOX12998,O=C(O)CCSSCCC(=O)O,0.0,valid,O=C(O)CCSSCCC(=O)O,O=C(O)CCSSCCC(=O)O,__ACYCLIC__,0,,included_representative,M_07747f7444256c22,train
3767,TOX29325,CCCC[n+]1ccccc1,0.0,valid,CCCC[n+]1ccccc1,CCCC[n+]1ccccc1,c1cc[nH+]cc1,0,,consistent_duplicate_collapsed,M_a12c83b0c8ca07f8,train
3768,TOX17612,CCOP(=S)(OCC)Oc1ncn(-c2ccccc2)n1,,valid,CCOP(=S)(OCC)Oc1ncn(-c2ccccc2)n1,CCOP(=S)(OCC)Oc1ncn(-c2ccccc2)n1,c1ccc(-n2cncn2)cc1,0,,missing_label,,
3769,TOX13047,CSc1ccc(C=O)cc1,0.0,valid,CSc1ccc(C=O)cc1,CSc1ccc(C=O)cc1,c1ccccc1,0,,included_representative,M_bfa8dc9c1a2fd5b2,train
3770,TOX1405,Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-],1.0,valid,Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-],Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_3215e47b139e7f6b,train
3771,TOX1404,CNC(=S)N(C)C,0.0,valid,CNC(=S)N(C)C,CNC(=S)N(C)C,__ACYCLIC__,0,,included_representative,M_7a91e7edfa883ef7,train
3772,TOX22343,CCCOCCC,0.0,valid,CCCOCCC,CCCOCCC,__ACYCLIC__,0,,included_representative,M_a8a5299bf6abd16c,train
3773,TOX22349,CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl,,valid,CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl,CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl,c1ccccc1,0,,missing_label,,
3774,TOX20279,COP(=S)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1,,valid,COP(=S)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1,COP(=S)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1,S=[PH](Oc1ccccc1)c1ccccc1,0,,missing_label,,
3775,TOX4431,CSC(C)(C)/C=N\O,0.0,valid,CSC(C)(C)C=NO,CSC(C)(C)C=NO,__ACYCLIC__,0,,included_representative,M_07cc782143ab4f6c,train
3776,TOX20270,N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N,,valid,N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N,N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N,O=c1c2sccsc=2c(=O)c2ccccc12,0,,missing_label,,
3777,TOX20271,Cc1ccc2ccccc2n1,0.0,valid,Cc1ccc2ccccc2n1,Cc1ccc2ccccc2n1,c1ccc2ncccc2c1,0,,included_representative,M_b880f05e953ae2b6,train
3778,TOX20274,CCOP(=S)(OCC)Oc1ccc(Cl)cc1Cl,,valid,CCOP(=S)(OCC)Oc1ccc(Cl)cc1Cl,CCOP(=S)(OCC)Oc1ccc(Cl)cc1Cl,c1ccccc1,0,,missing_label,,
3779,TOX10336,N#CCCCl,0.0,valid,N#CCCCl,N#CCCCl,__ACYCLIC__,0,,included_representative,M_aeb19f450bee80fb,train
3780,TOX1503,ClCBr,0.0,valid,ClCBr,ClCBr,__ACYCLIC__,0,,included_representative,M_177f7b542c126d7b,train
3781,TOX7214,O=C([O-])C(=O)[O-].[Ca+2],0.0,valid,O=C(O)C(=O)O,O=C(O)C(=O)O,__ACYCLIC__,1,,included_representative,M_c8a33c10b1bbd5e6,train
3782,TOX7211,C=CC(C)(C)C,,valid,C=CC(C)(C)C,C=CC(C)(C)C,__ACYCLIC__,0,,missing_label,,
3783,TOX7218,CCc1cccc(CC)c1N,0.0,valid,CCc1cccc(CC)c1N,CCc1cccc(CC)c1N,c1ccccc1,0,,included_representative,M_ac6ab5de78b51f8e,train
3784,TOX7219,O=C([O-])c1ccccc1,0.0,valid,O=C(O)c1ccccc1,O=C(O)c1ccccc1,c1ccccc1,0,,included_representative,M_fb7121a404676cf4,train
3785,TOX3907,c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13,,valid,c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13,c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13,c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13,0,,missing_label,,
3786,TOX3902,c1ccc2cc3c(ccc4ccccc43)cc2c1,1.0,valid,c1ccc2cc3c(ccc4ccccc43)cc2c1,c1ccc2cc3c(ccc4ccccc43)cc2c1,c1ccc2cc3c(ccc4ccccc43)cc2c1,0,,included_representative,M_e9f6d6c1b30482c4,train
3787,TOX3900,CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21,,valid,CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21,CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21,c1ccc2[nH]cnc2c1,0,,missing_label,,
3788,TOX3901,CC(C)N1C(=O)c2ccccc2NS1(=O)=O,1.0,valid,CC(C)N1C(=O)c2ccccc2NS1(=O)=O,CC(C)N1C(=O)c2ccccc2NS1(=O)=O,O=C1NS(=O)(=O)Nc2ccccc21,0,,included_representative,M_19cbaa5f5509cb22,train
3789,TOX3908,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,0.0,valid,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,0,,included_representative,M_ab89ca6995a541a0,train
3790,TOX3909,c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12,,valid,c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12,c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12,c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12,0,,missing_label,,
3791,TOX17028,CCCCCCCCCCCCCCCC[N+](C)(C)C,1.0,valid,CCCCCCCCCCCCCCCC[N+](C)(C)C,CCCCCCCCCCCCCCCC[N+](C)(C)C,__ACYCLIC__,0,,included_representative,M_290863a247242cd9,train
3792,TOX24578,Cc1ccc(C)c(S(=O)(=O)[O-])c1,,valid,Cc1ccc(C)c(S(=O)(=O)O)c1,Cc1ccc(C)c(S(=O)(=O)O)c1,c1ccccc1,0,,missing_label,M_4cb233fd7a63f3f1,train
3793,TOX24575,O=C(C(Cl)Cl)N1CCOC12CCCCC2,0.0,valid,O=C(C(Cl)Cl)N1CCOC12CCCCC2,O=C(C(Cl)Cl)N1CCOC12CCCCC2,C1CCC2(CC1)NCCO2,0,,included_representative,M_3f0a8a7cf8cfa167,train
3794,TOX24574,CC1=CC(C)C(C=O)CC1,0.0,valid,CC1=CC(C)C(C=O)CC1,CC1=CC(C)C(C=O)CC1,C1=CCCCC1,0,,included_representative,M_5aa1e1d0fdf4e845,calibration
3795,TOX24577,Br[Ca]Br,,no_carbon_parent,,,,0,,missing_label,,
3796,TOX24576,CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC,,valid,CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC,CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC,__ACYCLIC__,0,,missing_label,,
3797,TOX24571,CC(C)c1cccc(O)c1,1.0,valid,CC(C)c1cccc(O)c1,CC(C)c1cccc(O)c1,c1ccccc1,0,,included_representative,M_591539e115a9311d,train
3798,TOX24570,NCCN,0.0,valid,NCCN,NCCN,__ACYCLIC__,0,,included_representative,M_dcc73bf631f9be42,train
3799,TOX24573,CCC(C)(C)C1CCCCC1OC(C)=O,0.0,valid,CCC(C)(C)C1CCCCC1OC(C)=O,CCC(C)(C)C1CCCCC1OC(C)=O,C1CCCCC1,0,,included_representative,M_187c9de6598204e3,calibration
3800,TOX24572,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,valid,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,__ACYCLIC__,0,,included_representative,M_d3c5df7dbe0b0e2a,train
3801,TOX27844,COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC,0.0,valid,COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC,COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC,c1ccc(CCCCNCCc2ccccc2)cc1,0,,included_representative,M_9e9628a9ac16351b,calibration
3802,TOX27845,COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2,1.0,valid,COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2,COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2,c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2,0,,included_representative,M_c080dc3d5f5ca095,train
3803,TOX27846,CCCC[P+](C)(CCCC)CCCC.COS(=O)(=O)[O-],,multiple_carbon_fragments,,,,0,,missing_label,,
3804,TOX27847,CCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F,,multiple_carbon_fragments,,,,0,,missing_label,,
3805,TOX27848,C[n+]1ccn(CCO)c1,0.0,valid,C[n+]1ccn(CCO)c1,C[n+]1ccn(CCO)c1,c1c[nH+]c[nH]1,0,,consistent_duplicate_collapsed,M_9f4b1d6f4d2415dc,test
3806,TOX27849,CCCCCCCCn1cc[n+](C)c1,1.0,valid,CCCCCCCCn1cc[n+](C)c1,CCCCCCCCn1cc[n+](C)c1,c1c[nH+]c[nH]1,0,,consistent_duplicate_collapsed,M_ce1125d3f245f791,test
3807,TOX25992,C[C@@H]([C@H](O)c1ccccc1)N(C)C,0.0,valid,C[C@@H]([C@H](O)c1ccccc1)N(C)C,CC(C(O)c1ccccc1)N(C)C,c1ccccc1,0,,included_representative,M_0f04014149c964e7,train
3808,TOX25993,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,0.0,valid,O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O,O=c1[nH]cnc2c1ncn2C1CCCO1,0,,included_representative,M_427ec6063e880bea,test
3809,TOX25996,Cc1ccc(C(C)C)cc2c(C)ccc1-2,,valid,Cc1ccc(C(C)C)cc2c(C)ccc1-2,Cc1ccc(C(C)C)cc2c(C)ccc1-2,c1ccc2cccc-2cc1,0,,missing_label,,
3810,TOX25998,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,,valid,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=CC(C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,O=C1C=CC=CCCCCCCCCC=COC2Oc3ccc4cc(c5c(nc6ccccn65)c4c3C2=O)N1,0,,missing_label,,
3811,TOX516,CN(C)N,0.0,valid,CN(C)N,CN(C)N,__ACYCLIC__,0,,included_representative,M_06e45383ad9ddb15,train
3812,TOX515,CN(C)C=O,0.0,valid,CN(C)C=O,CN(C)C=O,__ACYCLIC__,0,,included_representative,M_aeb2e86e450d0fab,train
3813,TOX512,CN(C)C(=O)Cl,0.0,valid,CN(C)C(=O)Cl,CN(C)C(=O)Cl,__ACYCLIC__,0,,included_representative,M_24c35b98fe146aef,train
3814,TOX510,Cc1c2ccccc2c(C)c2c1ccc1ccccc12,,valid,Cc1c2ccccc2c(C)c2c1ccc1ccccc12,Cc1c2ccccc2c(C)c2c1ccc1ccccc12,c1ccc2cc3c(ccc4ccccc43)cc2c1,0,,missing_label,,
3815,TOX25198,O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2,0.0,valid,O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2,O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2,O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2,0,,included_representative,M_cb51ccd748b95da3,calibration
3816,TOX25190,c1ccc2nc(N3CCNCC3)ccc2c1,,valid,c1ccc2nc(N3CCNCC3)ccc2c1,c1ccc2nc(N3CCNCC3)ccc2c1,c1ccc2nc(N3CCNCC3)ccc2c1,0,,missing_label,,
3817,TOX25191,CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,0.0,valid,CN=C(C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,CN=C(C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,c1ccoc1,0,,included_representative,M_79149acd85202b3f,calibration
3818,TOX25192,Nc1nc2ccc(OC(F)(F)F)cc2s1,0.0,valid,Nc1nc2ccc(OC(F)(F)F)cc2s1,Nc1nc2ccc(OC(F)(F)F)cc2s1,c1ccc2scnc2c1,0,,included_representative,M_52b4aa8ff8daa0c5,test
3819,TOX25193,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,0.0,valid,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,O=c1c(CCN2CCC(c3noc4ccccc34)CC2)cnc2n1CCCC2,0,,included_representative,M_b6ff5dca7e25a91b,train
3820,TOX25194,C1COC(NC(C2CC2)C2CC2)=N1,,valid,C1COC(=NC(C2CC2)C2CC2)N1,C1COC(=NC(C2CC2)C2CC2)N1,C1COC(=NC(C2CC2)C2CC2)N1,0,,missing_label,,
3821,TOX25195,CCCN(CCC)CCc1cccc2c1CC(=O)N2,0.0,valid,CCCN(CCC)CCc1cccc2[nH]c(O)cc12,CCCN(CCC)CCc1cccc2[nH]c(O)cc12,c1ccc2[nH]ccc2c1,0,,included_representative,M_42b00860c0c45efa,train
3822,TOX25196,COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1,0.0,valid,COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1,COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1,O=C(CN1CCN(CCCOc2ccccc2)CC1)Nc1ccccc1,0,,included_representative,M_1f9a3be8a7ded888,test
3823,TOX2364,C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,1.0,valid,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2O,O=C1CCC2C(CCC3C4CCCC4CCC23)C1,0,,included_representative,M_f6b6adde70afe710,test
3824,TOX2367,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O,1.0,valid,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O,CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O,O=C1CCC2C1CCC1c3ccccc3CCC12,0,,included_representative,M_a4beb260f8be6d8c,test
3825,TOX2366,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O,0.0,valid,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O,CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O,c1ccc2c(c1)CCC1C2CCC2CCCC21,0,,included_representative,M_70557db4977c6eb8,calibration
3826,TOX2361,C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,0.0,valid,C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,O=C1COC(=O)N1c1ccccc1,0,,included_representative,M_5ba7ab0c62ce2e05,train
3827,TOX2360,CC(C)(C)CC(C)(C)c1ccc(O)cc1,1.0,valid,CC(C)(C)CC(C)(C)c1ccc(O)cc1,CC(C)(C)CC(C)(C)c1ccc(O)cc1,c1ccccc1,0,,included_representative,M_45f0592230296cb8,train
3828,TOX2369,C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O,1.0,valid,C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O,CC12CCC3c4ccc(O)cc4CC(CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)C3C1CCC2O,c1ccc2c(c1)CCC1C2CCC2CCCC21,0,,included_representative,M_e1ef5567ed96e032,calibration
3829,TOX25697,CC(=O)NC(Cc1ccccc1)C(=O)O,0.0,valid,CC(=O)NC(Cc1ccccc1)C(=O)O,CC(=O)NC(Cc1ccccc1)C(=O)O,c1ccccc1,0,,included_representative,M_cc6fa7dbad7adebc,train
3830,TOX3016,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,0.0,valid,C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,C#CC1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3CCC21C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_91e5d8f5dcb34177,train
3831,TOX3010,C#CC(O)(/C=C\Cl)CC,,valid,C#CC(O)(/C=C\Cl)CC,C#CC(O)(C=CCl)CC,__ACYCLIC__,0,,missing_label,,
3832,TOX3011,CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1,0.0,valid,CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1,CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1,c1ccccc1,0,,included_representative,M_e7025d7e0f1bffe0,train
3833,TOX3019,CCC1(C)CC(=O)NC1=O,0.0,valid,CCC1(C)CC(=O)NC1=O,CCC1(C)CC(=O)NC1=O,O=C1CCC(=O)N1,0,,included_representative,M_1312c6d9671a3dda,calibration
3834,TOX24452,BrCCCCCCBr,0.0,valid,BrCCCCCCBr,BrCCCCCCBr,__ACYCLIC__,0,,included_representative,M_445237eb8fe3fda9,train
3835,TOX22508,O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1,0.0,valid,O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1,O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1,O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1,0,,included_representative,M_6394a8470da5517f,test
3836,TOX22509,CC(C)CC(=O)C1C(=O)c2ccccc2C1=O,1.0,valid,CC(C)CC(=O)C1C(=O)c2ccccc2C1=O,CC(C)CC(=O)C1C(=O)c2ccccc2C1=O,O=C1CC(=O)c2ccccc21,0,,included_representative,M_d999fe7641be4d50,train
3837,TOX25226,O=C([O-])c1cc2cc(Cc3cccnc3)ccc2o1,0.0,valid,O=C(O)c1cc2cc(Cc3cccnc3)ccc2o1,O=C(O)c1cc2cc(Cc3cccnc3)ccc2o1,c1cncc(Cc2ccc3occc3c2)c1,0,,included_representative,M_6e0c2ba6752500bd,train
3838,TOX22507,NC(=O)Nc1ccccc1,0.0,valid,NC(=O)Nc1ccccc1,NC(=O)Nc1ccccc1,c1ccccc1,0,,included_representative,M_e3b45534c00fd906,train
3839,TOX25224,CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1,0.0,valid,CCCOc1ccccc1-c1nc(=O)c2[nH]nnc2[nH]1,CCCOc1ccccc1-c1nc(=O)c2[nH]nnc2[nH]1,O=c1nc(-c2ccccc2)[nH]c2nn[nH]c12,0,,included_representative,M_96b1d98ca6ac6de2,calibration
3840,TOX25225,O=P([O-])(O)C(Cl)(Cl)P(=O)([O-])O,0.0,valid,O=P(O)(O)C(Cl)(Cl)P(=O)(O)O,O=P(O)(O)C(Cl)(Cl)P(=O)(O)O,__ACYCLIC__,0,,included_representative,M_04a41865b6262954,train
3841,TOX25222,O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1,0.0,valid,O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1,O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1,O=C(NCCNCCCOc1ccccc1)N1CCOCC1,0,,included_representative,M_4901fabe2cec8276,calibration
3842,TOX22503,CCCCOC(CC)OC(C)COC(O)CC,0.0,valid,CCCCOC(CC)OC(C)COC(O)CC,CCCCOC(CC)OC(C)COC(O)CC,__ACYCLIC__,0,,included_representative,M_6f288f2125c9f2aa,train
3843,TOX25220,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,0.0,valid,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,O=C(Cc1ccccc1)NCc1ccncc1,0,,included_representative,M_ce2590cc8d256557,calibration
3844,TOX6623,CC(C)(C)C1CCC(O)CC1,0.0,valid,CC(C)(C)C1CCC(O)CC1,CC(C)(C)C1CCC(O)CC1,C1CCCCC1,0,,included_representative,M_f0e2bfc5c28c789a,calibration
3845,TOX2927,O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1,0.0,valid,O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1,O=c1[nH]cnc2c1ncn2C1CCC(CO)O1,O=c1[nH]cnc2c1ncn2C1CCCO1,0,,included_representative,M_7c54f0f011757af8,test
3846,TOX24744,CCc1nc(C)c[nH]1,0.0,valid,CCc1nc(C)c[nH]1,CCc1nc(C)c[nH]1,c1c[nH]cn1,0,,included_representative,M_a9132a167554e793,test
3847,TOX26558,Cc1ccc(Cl)c(O)c1,,valid,Cc1ccc(Cl)c(O)c1,Cc1ccc(Cl)c(O)c1,c1ccccc1,0,,missing_label,,
3848,TOX24745,CC1(C)C(=O)C(C)(C)C1=O,0.0,valid,CC1(C)C(=O)C(C)(C)C1=O,CC1(C)C(=O)C(C)(C)C1=O,O=C1CC(=O)C1,0,,included_representative,M_32eff759c29534c2,calibration
3849,TOX26551,NC(=O)C1c2ccccc2CCc2ccccc21,0.0,valid,NC(=O)C1c2ccccc2CCc2ccccc21,NC(=O)C1c2ccccc2CCc2ccccc21,c1ccc2c(c1)CCc1ccccc1C2,0,,included_representative,M_db7a4b45e3ced1c0,calibration
3850,TOX24742,NCCOCCOCCN,,valid,NCCOCCOCCN,NCCOCCOCCN,__ACYCLIC__,0,,missing_label,,
3851,TOX26553,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C,,valid,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C,C#CC1(O)CCC2C3CCc4cc(OC5CCCC5)ccc4C3CCC21C,c1cc2c(cc1OC1CCCC1)CCC1C2CCC2CCCC21,0,,missing_label,,
3852,TOX26552,CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,0.0,valid,CC[C@H](C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O,CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O,O=C1CNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)CCSSCC(C(=O)N2CCCC2)NC(=O)CN1,0,,included_representative,M_8b1b894f89b5282c,train
3853,TOX26555,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,,valid,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,c1ccc(OCn2ccnc2)cc1,0,,missing_label,,
3854,TOX26557,O=C(O)Cn1c2ccccc2c(=O)c2ccccc21,0.0,valid,O=C(O)Cn1c2ccccc2c(=O)c2ccccc21,O=C(O)Cn1c2ccccc2c(=O)c2ccccc21,O=c1c2ccccc2[nH]c2ccccc12,0,,included_representative,M_100cc3b7c5c04b2e,calibration
3855,TOX26556,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c1,1.0,valid,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c1,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c1,O=C(NC(=O)c1ccccc1)Nc1cccc(Oc2ccccn2)c1,0,,included_representative,M_681e27335161397b,train
3856,TOX26086,CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1,,valid,CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1,CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1,O=C(OC1c2nccnc2C(=O)N1c1ccccn1)N1CCNCC1,0,,missing_label,,
3857,TOX6994,CCCCCCCCCCCCc1ccccc1,0.0,valid,CCCCCCCCCCCCc1ccccc1,CCCCCCCCCCCCc1ccccc1,c1ccccc1,0,,included_representative,M_9041e48979080952,train
3858,TOX26084,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/O)c3csc(N)n3)[C@H]2SC1,0.0,valid,C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)[C@H]2SC1,C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1,N=C(C(=O)NC1C(=O)N2C=CCSC12)c1cscn1,0,,included_representative,M_d8b6a46c60eaf803,calibration
3859,TOX26083,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,,valid,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4)CC3)cc2N1,0,,missing_label,,
3860,TOX3373,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,1.0,valid,CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,C1=CC(c2ccccc2)CC=N1,0,,included_representative,M_3a4a70bf8734af4f,calibration
3861,TOX26081,Cc1cc(OI)c(C(C)C)cc1-c1cc(C(C)C)c(OI)cc1C,,valid,Cc1cc(OI)c(C(C)C)cc1-c1cc(C(C)C)c(OI)cc1C,Cc1cc(OI)c(C(C)C)cc1-c1cc(C(C)C)c(OI)cc1C,c1ccc(-c2ccccc2)cc1,0,,missing_label,,
3862,TOX6991,CCOP(OCC)OCC,0.0,valid,CCOP(OCC)OCC,CCOP(OCC)OCC,__ACYCLIC__,0,,included_representative,M_a06a62473b97cdf1,train
3863,TOX6998,CC(C)CC(=O)CC(C)CC(C)C,0.0,valid,CC(C)CC(=O)CC(C)CC(C)C,CC(C)CC(=O)CC(C)CC(C)C,__ACYCLIC__,0,,included_representative,M_2bca7a89012260a9,train
3864,TOX26088,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,,valid,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,O=c1n(CCOc2ccccc2)cnn1CCCN1CCN(c2ccccc2)CC1,0,,missing_label,,
3865,TOX984,O=[N+]([O-])c1ccc2ncccc2c1,1.0,valid,O=[N+]([O-])c1ccc2ncccc2c1,O=[N+]([O-])c1ccc2ncccc2c1,c1ccc2ncccc2c1,0,,included_representative,M_18984f27d45dafb0,train
3866,TOX985,O=[N+]([O-])c1cccc2cccnc12,0.0,valid,O=[N+]([O-])c1cccc2cccnc12,O=[N+]([O-])c1cccc2cccnc12,c1ccc2ncccc2c1,0,,included_representative,M_2e9f2ad9d09948e8,train
3867,TOX636,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,0.0,valid,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,c1ccc(-c2c[nH]c3ccccc23)cc1,0,,conflicting_identity_labels,,
3868,TOX637,C=O,,valid,C=O,C=O,__ACYCLIC__,0,,missing_label,,
3869,TOX634,O=c1[nH]cc(F)c(=O)[nH]1,0.0,valid,O=c1[nH]cc(F)c(=O)[nH]1,O=c1[nH]cc(F)c(=O)[nH]1,O=c1cc[nH]c(=O)[nH]1,0,,included_representative,M_38e62f91f7de5fa8,calibration
3870,TOX26889,C[C@]12Cc3nonc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,,valid,C[C@]12Cc3nonc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,CC12Cc3nonc3CC1CCC1C2CCC2(C)C1CCC2(C)O,C1CC2CCC3C4Cc5nonc5CC4CCC3C2C1,0,,missing_label,,
3871,TOX26888,Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,0.0,valid,Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,c1ccc2[nH]cnc2c1,0,,included_representative,M_b32bbac781dcbca5,calibration
3872,TOX26887,CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@H]2O)OC[C@@]1(C)O,,valid,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@@]1(C)O,CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)=CCC3N)C2O)OCC1(C)O,C1=COC(OC2CCCC(OC3CCCCO3)C2)CC1,0,,missing_label,,
3873,TOX26885,O=C(NNCS(=O)(=O)[O-])c1ccncc1,0.0,valid,O=C(NNCS(=O)(=O)O)c1ccncc1,O=C(NNCS(=O)(=O)O)c1ccncc1,c1ccncc1,0,,included_representative,M_fb1c4fb3fbbd98a3,train
3874,TOX26883,CCCCCCCCCC(=O)NO,0.0,valid,CCCCCCCCCC(O)=NO,CCCCCCCCCC(O)=NO,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_17c4bf9de11abef7,train
3875,TOX26882,CCC(C)C(N)C(=O)O,,valid,CCC(C)C(N)C(=O)O,CCC(C)C(N)C(=O)O,__ACYCLIC__,0,,missing_label,,
3876,TOX26881,CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2,0.0,valid,CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2,CC(C)c1cc2c(cc1S(=O)(=O)O)C1(C)CCCC(C)(C(=O)O)C1CC2,c1ccc2c(c1)CCC1CCCCC21,0,,included_representative,M_b760b5236a92b301,train
3877,TOX26332,C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1,0.0,valid,C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1,C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1,c1ccc2c(c1)C[NH2+]C2,0,,included_representative,M_ade084200163805b,train
3878,TOX7868,CCCCCCC(C)(C)S,0.0,valid,CCCCCCC(C)(C)S,CCCCCCC(C)(C)S,__ACYCLIC__,0,,included_representative,M_8e1535f96e1a35eb,train
3879,TOX2577,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,0.0,valid,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,c1ccc(C2=NCc3nncn3-c3ccccc32)cc1,0,,included_representative,M_33c3c1b5983dad66,calibration
3880,TOX7866,CCc1ccccc1CC,0.0,valid,CCc1ccccc1CC,CCc1ccccc1CC,c1ccccc1,0,,included_representative,M_0a4fc0cff905e92f,train
3881,TOX4102,CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,0.0,valid,CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,c1ccccc1,0,,included_representative,M_266f79f0092b8a0b,train
3882,TOX4101,COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1,0.0,valid,COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1,COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1,O=C(Nc1ncncn1)NS(=O)(=O)c1ccccc1,0,,included_representative,M_b5a0554dcf96e05e,test
3883,TOX4100,CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,0.0,valid,CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,c1ccccc1,0,,included_representative,M_0153e7a7aaf37eb8,train
3884,TOX4107,Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1,0.0,valid,Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1,Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1,O=c1c(-c2ccccc2)c[nH]cc1-c1ccccc1,0,,included_representative,M_30e49523571ec31e,calibration
3885,TOX4105,c1ccc2c(c1)Cc1ccccc1-2,0.0,valid,c1ccc2c(c1)Cc1ccccc1-2,c1ccc2c(c1)Cc1ccccc1-2,c1ccc2c(c1)Cc1ccccc1-2,0,,included_representative,M_2360397c02f47e5b,test
3886,TOX4104,c1ccc2c(c1)-c1cccc3cccc-2c13,1.0,valid,c1ccc2c(c1)-c1cccc3cccc-2c13,c1ccc2c(c1)-c1cccc3cccc-2c13,c1ccc2c(c1)-c1cccc3cccc-2c13,0,,included_representative,M_500744427b5f3d32,train
3887,TOX27682,CC(=O)CC(C)(C)C1CCCCC1,0.0,valid,CC(=O)CC(C)(C)C1CCCCC1,CC(=O)CC(C)(C)C1CCCCC1,C1CCCCC1,0,,included_representative,M_cd5b9febd8ef8581,calibration
3888,TOX27683,CC1(O)CSC(C)(O)CS1,,valid,CC1(O)CSC(C)(O)CS1,CC1(O)CSC(C)(O)CS1,C1CSCCS1,0,,missing_label,,
3889,TOX4109,CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,,valid,CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,O=C(Nc1ccccc1)c1ccccc1,0,,missing_label,,
3890,TOX4108,CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1,0.0,valid,CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1,CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1,c1ccc(Cc2cncnc2)cc1,0,,included_representative,M_474405248012a0ce,train
3891,TOX27686,CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OC(=O)C[C@H]21,,valid,CC1(C)CCC[C@]2(C)[C@H]3CC(=O)O[C@]3(C)CC[C@@H]12,CC1(C)CCCC2(C)C1CCC1(C)OC(=O)CC12,O=C1CC2C(CCC3CCCCC32)O1,0,,missing_label,,
3892,TOX27687,O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O.O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
3893,TOX27684,C/C=C(\C)C(=O)OCCc1ccccc1,,valid,C/C=C(\C)C(=O)OCCc1ccccc1,CC=C(C)C(=O)OCCc1ccccc1,c1ccccc1,0,,missing_label,,
3894,TOX25099,CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(O)c1ccccc1)C2,0.0,valid,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2,CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2,O=C(Cc1ccccc1)OC1CC2CCC(C1)N2,0,,included_representative,M_b017fb700c41c390,train
3895,TOX17594,CCNc1nc(NC(C)CC)nc(OC)n1,0.0,valid,CCNc1nc(NC(C)CC)nc(OC)n1,CCNc1nc(NC(C)CC)nc(OC)n1,c1ncncn1,0,,included_representative,M_268c869b48bea535,train
3896,TOX17596,CCNc1nc(NCC)nc(SC)n1,0.0,valid,CCNc1nc(NCC)nc(SC)n1,CCNc1nc(NCC)nc(SC)n1,c1ncncn1,0,,included_representative,M_db7636f8f4c2b5f8,train
3897,TOX21699,C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1,0.0,valid,C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1,C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_2c48972f436e0c6f,train
3898,TOX27068,CC(=O)OC/C=C(/C)CCC=C(C)C,0.0,valid,CC(=O)OC/C=C(/C)CCC=C(C)C,CC(=O)OCC=C(C)CCC=C(C)C,__ACYCLIC__,0,,included_representative,M_4de650ff445e6c42,train
3899,TOX27066,CCCC(=O)C(C)=O,0.0,valid,CCCC(=O)C(C)=O,CCCC(=O)C(C)=O,__ACYCLIC__,0,,included_representative,M_ceff35958bf51ef1,train
3900,TOX27067,Cc1ccnc2ccccc12,,valid,Cc1ccnc2ccccc12,Cc1ccnc2ccccc12,c1ccc2ncccc2c1,0,,missing_label,,
3901,TOX27064,O=C(O)CCc1ccccc1,0.0,valid,O=C(O)CCc1ccccc1,O=C(O)CCc1ccccc1,c1ccccc1,0,,included_representative,M_b755fd509ad8611f,train
3902,TOX27065,COc1ccccc1OC,0.0,valid,COc1ccccc1OC,COc1ccccc1OC,c1ccccc1,0,,included_representative,M_418f52dc10663d37,train
3903,TOX27062,CCC/C=C/CO,0.0,valid,CCC/C=C/CO,CCCC=CCO,__ACYCLIC__,0,,included_representative,M_774fe1ee937291d1,train
3904,TOX27060,COc1cccc(OC)c1,0.0,valid,COc1cccc(OC)c1,COc1cccc(OC)c1,c1ccccc1,0,,included_representative,M_53e5443d36cec7ed,train
3905,TOX27061,CCCCCCCCCCCCCCCCC,0.0,valid,CCCCCCCCCCCCCCCCC,CCCCCCCCCCCCCCCCC,__ACYCLIC__,0,,included_representative,M_b9eaa8aa28e35519,train
3906,TOX20484,C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C,,valid,C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1,C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C,O=C1CCOC2CCC3CCCCC3C12,0,,missing_label,,
3907,TOX18852,O=S(=O)(O)c1ccc2[nH]c(-c3ccccc3)nc2c1,0.0,valid,O=S(=O)(O)c1ccc2[nH]c(-c3ccccc3)nc2c1,O=S(=O)(O)c1ccc2[nH]c(-c3ccccc3)nc2c1,c1ccc(-c2nc3ccccc3[nH]2)cc1,0,,included_representative,M_2c72a03ad2083b8b,calibration
3908,TOX27082,CCC(C)c1nccnc1OC,0.0,valid,CCC(C)c1nccnc1OC,CCC(C)c1nccnc1OC,c1cnccn1,0,,included_representative,M_dc3fb2b189905da7,calibration
3909,TOX24904,Cc1cc(C(=C2C=CC(=Nc3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)O)C=C2)c2ccc(Nc3ccc(S(=O)(=O)[O-])cc3)cc2)ccc1N,0.0,valid,CC1=CC(=C(c2ccc(Nc3ccc(S(=O)(=O)O)cc3)cc2)c2ccc(Nc3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)cc2)C=CC1=N,CC1=CC(=C(c2ccc(Nc3ccc(S(=O)(=O)O)cc3)cc2)c2ccc(Nc3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)cc2)C=CC1=N,N=C1C=CC(=C(c2ccc(Nc3ccccc3)cc2)c2ccc(Nc3ccccc3)cc2)C=C1,0,,included_representative,M_34b01b39bde6ba13,test
3910,TOX24905,CC1(C)CC(=O)CC(C)(C)N1[O],0.0,valid,CC1(C)CC(=O)CC(C)(C)N1[O],CC1(C)CC(=O)CC(C)(C)N1[O],O=C1CCNCC1,0,,included_representative,M_0663c128b707d725,calibration
3911,TOX24900,OCC1CC2CC1C1CCC(CO)C21,0.0,valid,OCC1CC2CC1C1CCC(CO)C21,OCC1CC2CC1C1CCC(CO)C21,C1CC2C3CCC(C3)C2C1,0,,included_representative,M_36804d9ced02e2ac,calibration
3912,TOX24901,C=CCOC(=O)c1ccc(C(=O)OCC=C)c(C(=O)OCC=C)c1,0.0,valid,C=CCOC(=O)c1ccc(C(=O)OCC=C)c(C(=O)OCC=C)c1,C=CCOC(=O)c1ccc(C(=O)OCC=C)c(C(=O)OCC=C)c1,c1ccccc1,0,,included_representative,M_a3f641612206d994,train
3913,TOX24902,CCC(C)(CCC(C)C)C(=O)[O-].CCC(C)(CCC(C)C)C(=O)[O-],0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
3914,TOX24903,CCOC(=O)/C=C(\C)O[Ti](O/C(C)=C/C(=O)OCC)(OC(C)C)OC(C)C,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
3915,TOX24908,CC1(C)C(O)C(C)(C)C1O,0.0,valid,CC1(C)C(O)C(C)(C)C1O,CC1(C)C(O)C(C)(C)C1O,C1CCC1,0,,included_representative,M_2ef9fea57fa29c5e,train
3916,TOX25710,CCC1(c2ccccc2)C(=O)N(COC)C(=O)N(COC)C1=O,0.0,valid,CCC1(c2ccccc2)C(=O)N(COC)C(=O)N(COC)C1=O,CCC1(c2ccccc2)C(=O)N(COC)C(=O)N(COC)C1=O,O=C1NC(=O)C(c2ccccc2)C(=O)N1,0,,included_representative,M_6f18f7da3fbec434,calibration
3917,TOX6505,O=C1OC(=O)c2cccc3cccc1c23,1.0,valid,O=C1OC(=O)c2cccc3cccc1c23,O=C1OC(=O)c2cccc3cccc1c23,O=C1OC(=O)c2cccc3cccc1c23,0,,included_representative,M_1293e1df5ac0730a,train
3918,TOX25863,CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1,,valid,CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1,CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1,c1ccc2c(c1)Sc1ccccc1C2=C1CCNCC1,0,,missing_label,,
3919,TOX25344,CN(C)[C@@H]1C(O)=C(C(=O)NCN[C@@H](CCCCN)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3C[C@@H]12,0.0,valid,CN(C)C1C(=O)C(C(=O)NCNC(CCCCN)C(=O)O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@@](C)(O)C3C[C@@H]12,CN(C)C1C(=O)C(C(=O)NCNC(CCCCN)C(=O)O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3CC12,O=C1CC(=O)C2C(=O)C3C(=O)c4ccccc4CC3CC2C1,0,,included_representative,M_a2d3008f0662702a,train
3920,TOX2993,CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,0.0,valid,CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)C(C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)C(C)C(=O)C(C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,O=C1CCCCOC(=O)CC(OC2CCCCO2)CC(OC2CCCCO2)CCC1,0,,included_representative,M_620697f8a651372c,train
3921,TOX22426,O=C(O)CC(C(=O)O)S(=O)(=O)O,0.0,valid,O=C(O)CC(C(=O)O)S(=O)(=O)O,O=C(O)CC(C(=O)O)S(=O)(=O)O,__ACYCLIC__,0,,included_representative,M_800c08829e92d53b,train
3922,TOX2624,CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H]([C@H](C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)CN,0.0,valid,CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H]([C@H](C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)CN,COC1C(O)C(N)C(OC2OC(C(C)N)CCC2N)C(O)C1N(C)C(=O)CN,C1CCC(OC2CCCCO2)CC1,0,,included_representative,M_de2564005385d505,test
3923,TOX2994,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,,valid,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)C(C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)C(C)C(=O)C(C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,O=C1CCCCOC(=O)CC(OC2CCCCO2)CC(OC2CCCCO2)CCC1,0,,missing_label,,
3924,TOX2628,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,,valid,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,c1ccccc1,0,,missing_label,M_f3defcbc31d4433b,train
3925,TOX25341,CCCNC(C)(C)COC(=O)c1ccccc1,0.0,valid,CCCNC(C)(C)COC(=O)c1ccccc1,CCCNC(C)(C)COC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_7c0c1991e3ae56da,train
3926,TOX2998,C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,,valid,C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2O,O=C(Oc1ccc2c(c1)CCC1C2CCC2CCCC21)c1ccccc1,0,,missing_label,,
3927,TOX2999,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,1.0,valid,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC1CCCC1,O=C(CCC1CCCC1)OC1CCC2C1CCC1c3ccccc3CCC12,0,,included_representative,M_ade8ae778452f413,train
3928,TOX22423,CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,0.0,valid,CC(=O)OC[C@H]1O[C@@](COC(C)=O)(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,CC(=O)OCC1OC(OC2(COC(C)=O)OC(COC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,C1CCC(OC2CCCO2)OC1,0,,included_representative,M_9cf03f62a9027879,test
3929,TOX22422,OCC(O)c1ccccc1,0.0,valid,OCC(O)c1ccccc1,OCC(O)c1ccccc1,c1ccccc1,0,,included_representative,M_9103e594c120bb85,train
3930,TOX1715,CC1=CC(=O)c2ccccc2C1=O,,valid,CC1=CC(=O)c2ccccc2C1=O,CC1=CC(=O)c2ccccc2C1=O,O=C1C=CC(=O)c2ccccc21,0,,missing_label,,
3931,TOX1717,Cc1cc(O)ccc1Cl,1.0,valid,Cc1cc(O)ccc1Cl,Cc1cc(O)ccc1Cl,c1ccccc1,0,,included_representative,M_cbfb9fb1fb9d8b24,train
3932,TOX1716,Oc1c(Cl)cc(Cl)c(Cl)c1Cl,1.0,valid,Oc1c(Cl)cc(Cl)c(Cl)c1Cl,Oc1c(Cl)cc(Cl)c(Cl)c1Cl,c1ccccc1,0,,included_representative,M_131f27f98184b13f,train
3933,TOX1718,c1ccc(CC2=NCCN2)cc1,0.0,valid,c1ccc(CC2=NCCN2)cc1,c1ccc(CC2=NCCN2)cc1,c1ccc(CC2=NCCN2)cc1,0,,included_representative,M_d0f7bcb9ff12b417,calibration
3934,TOX25763,COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1,0.0,valid,COC(=O)C(N)Cc1ccc(O)c(O)c1,COC(=O)C(N)Cc1ccc(O)c(O)c1,c1ccccc1,0,,included_representative,M_6ff2d8fb60c8a118,train
3935,TOX25762,CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1,0.0,valid,CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1,CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1,N=C(Nc1ccccc1)Nc1cccc2ccccc12,0,,included_representative,M_c5a5173264a9d3f8,calibration
3936,TOX25767,CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C,,valid,CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C,CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C,c1cnc2[nH]ncc2c1,0,,missing_label,,
3937,TOX25766,CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC,0.0,valid,CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC,CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC,__ACYCLIC__,0,,included_representative,M_f8752d9c1bcd02c2,train
3938,TOX25765,NCCCC(N)(C(=O)O)C(F)F,,valid,NCCCC(N)(C(=O)O)C(F)F,NCCCC(N)(C(=O)O)C(F)F,__ACYCLIC__,0,,missing_label,,
3939,TOX25764,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@@]43C)[C@@H]1CCC2=O,0.0,valid,C[C@]12CC[C@H](OS(=O)(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,CC12CCC3C(CC=C4CC(OS(=O)(=O)O)CCC43C)C1CCC2=O,O=C1CCC2C1CCC1C3CCCCC3=CCC21,0,,included_representative,M_8304df7868cc8ad6,calibration
3940,TOX25769,CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O,,valid,CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O,CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN2CC)c1O,O=C(NCC1CCCN1)c1ccccc1,0,,missing_label,,
3941,TOX25768,CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO,,valid,CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO,CCCCCCCCCCCCCCCC(O)C(N)CO,__ACYCLIC__,0,,missing_label,,
3942,TOX16646,CCCCCCC(O)CO,0.0,valid,CCCCCCC(O)CO,CCCCCCC(O)CO,__ACYCLIC__,0,,included_representative,M_9c1a3226f45b55f7,train
3943,TOX2193,C=C(C)C(=O)OCc1ccccc1,0.0,valid,C=C(C)C(=O)OCc1ccccc1,C=C(C)C(=O)OCc1ccccc1,c1ccccc1,0,,included_representative,M_30cb0f7d09ffa636,train
3944,TOX2191,C=C(C)C(=O)OCC1CCCO1,0.0,valid,C=C(C)C(=O)OCC1CCCO1,C=C(C)C(=O)OCC1CCCO1,C1CCOC1,0,,included_representative,M_1556d9e59de737bd,calibration
3945,TOX2194,C=CC(=O)OCCCCCC,0.0,valid,C=CC(=O)OCCCCCC,C=CC(=O)OCCCCCC,__ACYCLIC__,0,,included_representative,M_1099aa1c4d70ba35,train
3946,TOX12615,Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1,0.0,valid,Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1,Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1,O=S(=O)(Nc1ccccc1)c1nc2ncccn2n1,0,,included_representative,M_4c66f4df27a69911,calibration
3947,TOX12614,CCCN(CCCl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],,valid,CCCN(CCCl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],CCCN(CCCl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],c1ccccc1,0,,missing_label,,
3948,TOX12611,CCCSP(=O)(OCC)SCCC,0.0,valid,CCCSP(=O)(OCC)SCCC,CCCSP(=O)(OCC)SCCC,__ACYCLIC__,0,,included_representative,M_a1df2fc39577b286,train
3949,TOX12610,CCOc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1,0.0,valid,CCOc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1,CCOc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1,c1ccc(CCOCc2cccc(Oc3ccccc3)c2)cc1,0,,included_representative,M_401dc941fb6654c5,test
3950,TOX12613,COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1,,valid,COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1,COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1,c1ccccc1,0,,missing_label,,
3951,TOX12344,CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl,1.0,valid,CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl,CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl,__ACYCLIC__,0,,included_representative,M_12a1c31e054e03aa,train
3952,TOX12348,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(Cl)cc1,1.0,valid,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(Cl)cc1,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(Cl)cc1,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1,0,,included_representative,M_9090178b8b87a0c5,test
3953,TOX12619,CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1,1.0,valid,CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1,CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1,O=C(NNC(=O)c1ccccc1)c1ccccc1,0,,included_representative,M_e0ddb6f6d033ef41,test
3954,TOX25506,O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,0.0,valid,O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,O=C(O)C=Cc1ccc(Cn2ccnc2)cc1,c1ccc(Cn2ccnc2)cc1,0,,included_representative,M_f187620e22f5eda4,calibration
3955,TOX25502,CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,,valid,CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,CCOC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CC=C4CC(=O)C=CC4(C)C3C(O)CC21C,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,,missing_label,,
3956,TOX25500,CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1,0.0,valid,CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1,CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1,c1ccccc1,0,,included_representative,M_a6bce2870fa25676,train
3957,TOX16508,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,0.0,valid,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC(C)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,CC(=O)C1(O)CCC2C3CC(C)=C4CC(=O)CCC4(C)C3CCC21C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_34cfcea8cc2421f7,train
3958,TOX25508,C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1,0.0,valid,C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1,CC1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CCC1(C(=O)O)c1ccccc1,c1ccc(C2CCC(N3CCC(c4ccccc4)CC3)CC2)cc1,0,,included_representative,M_6192777814490e03,test
3959,TOX3576,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,0.0,valid,O=C(O)c1cc(O)c2c(O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3c(-c3c4cc(C(=O)O)cc(O)c4c(O)c4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cccc34)c2c1,O=C(O)c1cc(O)c2c(O)c3c(OC4OC(CO)C(O)C(O)C4O)cccc3c(-c3c4cc(C(=O)O)cc(O)c4c(O)c4c(OC5OC(CO)C(O)C(O)C5O)cccc34)c2c1,c1ccc2c(-c3c4ccccc4cc4c(OC5CCCCO5)cccc34)c3cccc(OC4CCCCO4)c3cc2c1,0,,included_representative,M_b7b0586c02f77202,train
3960,TOX3572,O=C(Oc1ccccc1C(=O)O)c1ccccc1O,0.0,valid,O=C(Oc1ccccc1C(=O)O)c1ccccc1O,O=C(Oc1ccccc1C(=O)O)c1ccccc1O,O=C(Oc1ccccc1)c1ccccc1,0,,included_representative,M_d9071411fa2a06d2,test
3961,TOX3571,OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O,,valid,OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O,OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O,c1ccc(CCCCOCCCCCCNCCc2ccccc2)cc1,0,,missing_label,,
3962,TOX7007,CCC(=O)OC(=O)CC,0.0,valid,CCC(=O)OC(=O)CC,CCC(=O)OC(=O)CC,__ACYCLIC__,0,,included_representative,M_4142271fa4fcb3e6,train
3963,TOX3719,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,1.0,valid,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(Cc3sc(=O)[nH]c3O)cc1)O2,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(Cc3sc(=O)[nH]c3O)cc1)O2,O=c1[nH]cc(Cc2ccc(OCC3CCc4ccccc4O3)cc2)s1,0,,included_representative,M_7162b2b36c483d16,calibration
3964,TOX3718,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1,0.0,valid,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1,Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1,C(CN1CCCC1)=C(c1ccccc1)c1ccccn1,0,,included_representative,M_d146a68e736a70e5,test
3965,TOX3713,COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC,0.0,valid,COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC,COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC,O=C(c1ccccc1)N1CCOCC1,0,,included_representative,M_7e5ae97e5833a30d,test
3966,TOX3712,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,0.0,valid,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,c1ccc(Cc2cncnc2)cc1,0,,included_representative,M_a0fed1dee1cc886b,train
3967,TOX3716,Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,0.0,valid,Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,O=c1ccc2cc3ccoc3cc2o1,0,,included_representative,M_6f2b7053d35f9178,train
3968,TOX4291,CCOP(=S)(OCC)Oc1cnc2ccccc2n1,0.0,valid,CCOP(=S)(OCC)Oc1cnc2ccccc2n1,CCOP(=S)(OCC)Oc1cnc2ccccc2n1,c1ccc2nccnc2c1,0,,included_representative,M_e31434c34af7a361,test
3969,TOX4926,Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1,,valid,Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1,Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1,C(=Cc1ccccc1)c1ccccc1,0,,missing_label,,
3970,TOX4921,NC1CCC(CC2CCC(N)CC2)CC1,0.0,valid,NC1CCC(CC2CCC(N)CC2)CC1,NC1CCC(CC2CCC(N)CC2)CC1,C1CCC(CC2CCCCC2)CC1,0,,included_representative,M_5cc56acdc03c885d,test
3971,TOX4923,N#C/C(N)=C(/N)C#N,0.0,valid,N#CC(=N)C(N)C#N,N#CC(=N)C(N)C#N,__ACYCLIC__,0,,included_representative,M_52dc15d59092aec9,train
3972,TOX4922,NCCCCCCN,0.0,valid,NCCCCCCN,NCCCCCCN,__ACYCLIC__,0,,included_representative,M_aece2e97a54d8057,train
3973,TOX4299,C[C@H]1[C@H](c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1,,valid,C[C@H]1[C@H](c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1,CC1C(c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1,O=C(NC1CCCCC1)N1CC(c2ccccc2)SC1=O,0,,missing_label,,
3974,TOX166,CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC,1.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
3975,TOX167,CC(CCl)OC(C)CCl,0.0,valid,CC(CCl)OC(C)CCl,CC(CCl)OC(C)CCl,__ACYCLIC__,0,,included_representative,M_d57fa3e8a552681c,train
3976,TOX164,OCC(CO)(CBr)CBr,0.0,valid,OCC(CO)(CBr)CBr,OCC(CO)(CBr)CBr,__ACYCLIC__,0,,included_representative,M_26cfcda97913e5dd,train
3977,TOX160,Cc1c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1,,valid,Cc1c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1,Cc1c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1,O=C(OCc1cccc(-c2ccccc2)c1)C1CC1,0,,missing_label,,
3978,TOX15341,CC1(C)C(=O)N(Br)C(=O)N1Br,0.0,valid,CC1(C)C(=O)N(Br)C(=O)N1Br,CC1(C)C(=O)N(Br)C(=O)N1Br,O=C1CNC(=O)N1,0,,included_representative,M_42d367e35c34418b,test
3979,TOX168,ClCCOCCCl,0.0,valid,ClCCOCCCl,ClCCOCCCl,__ACYCLIC__,0,,included_representative,M_ce17c9ec55003612,train
3980,TOX2977,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,0.0,valid,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,__ACYCLIC__,0,,included_representative,M_6bfd1c3c84be32fe,train
3981,TOX17272,Nc1c2c(nc3ccccc13)CCCC2,0.0,valid,Nc1c2c(nc3ccccc13)CCCC2,Nc1c2c(nc3ccccc13)CCCC2,c1ccc2nc3c(cc2c1)CCCC3,0,,included_representative,M_d4b9602f5a9d0c85,calibration
3982,TOX5570,CNC(=O)c1ccccc1,0.0,valid,CNC(=O)c1ccccc1,CNC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_1a3338eedd6bb9d8,train
3983,TOX8013,CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O,,valid,CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O,CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O,O=C1NC(=O)c2ccccc21,0,,missing_label,,
3984,TOX7479,Cc1ccc(O)c(-n2nc3ccccc3n2)c1,,valid,Cc1ccc(O)c(-n2nc3ccccc3n2)c1,Cc1ccc(O)c(-n2nc3ccccc3n2)c1,c1ccc(-n2nc3ccccc3n2)cc1,0,,missing_label,,
3985,TOX7471,CCCCCCCCCCCCCCCl,0.0,valid,CCCCCCCCCCCCCCCl,CCCCCCCCCCCCCCCl,__ACYCLIC__,0,,included_representative,M_49aad897fd23a2db,train
3986,TOX21502,Cc1cc(O)c(C(C)(C)C)cc1C(C)(C)C,1.0,valid,Cc1cc(O)c(C(C)(C)C)cc1C(C)(C)C,Cc1cc(O)c(C(C)(C)C)cc1C(C)(C)C,c1ccccc1,0,,included_representative,M_14a8d3f67fdcf457,train
3987,TOX21507,COc1ccc(Cl)cc1C,0.0,valid,COc1ccc(Cl)cc1C,COc1ccc(Cl)cc1C,c1ccccc1,0,,included_representative,M_5cb5687ef80b6b7f,train
3988,TOX21506,Oc1ccc(Cl)cc1C1CCCC1,1.0,valid,Oc1ccc(Cl)cc1C1CCCC1,Oc1ccc(Cl)cc1C1CCCC1,c1ccc(C2CCCC2)cc1,0,,included_representative,M_401695dc61192ba9,train
3989,TOX288,Cc1cc(Cl)ccc1N,0.0,valid,Cc1cc(Cl)ccc1N,Cc1cc(Cl)ccc1N,c1ccccc1,0,,included_representative,M_15b26a67a8f7da4a,train
3990,TOX31489,O=C1CCCc2c(O)cccc21,,valid,O=C1CCCc2c(O)cccc21,O=C1CCCc2c(O)cccc21,O=C1CCCc2ccccc21,0,,missing_label,,
3991,TOX31487,CCN1CCCC1CN,,valid,CCN1CCCC1CN,CCN1CCCC1CN,C1CCNC1,0,,missing_label,,
3992,TOX31486,CC(=O)O[C@@H]1CC2C3CCc4cc(OC(=O)c5ccccc5)ccc4C3CCC2(C)[C@H]1OC(C)=O,,valid,CC(=O)O[C@@H]1CC2C3CCc4cc(OC(=O)c5ccccc5)ccc4C3CCC2(C)[C@H]1OC(C)=O,CC(=O)OC1CC2C3CCc4cc(OC(=O)c5ccccc5)ccc4C3CCC2(C)C1OC(C)=O,O=C(Oc1ccc2c(c1)CCC1C2CCC2CCCC21)c1ccccc1,0,,missing_label,,
3993,TOX31485,Oc1cccc2[nH]ccc12,,valid,Oc1cccc2[nH]ccc12,Oc1cccc2[nH]ccc12,c1ccc2[nH]ccc2c1,0,,missing_label,,
3994,TOX31484,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12,,valid,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12,c1ccc(Nc2ccnc3ccccc23)cc1,0,,missing_label,,
3995,TOX31483,COc1cc2nc(Cl)nc(N)c2cc1OC,,valid,COc1cc2nc(Cl)nc(N)c2cc1OC,COc1cc2nc(Cl)nc(N)c2cc1OC,c1ccc2ncncc2c1,0,,missing_label,,
3996,TOX31482,O=C(O)c1ccccc1NCCc1ccccc1,,valid,O=C(O)c1ccccc1NCCc1ccccc1,O=C(O)c1ccccc1NCCc1ccccc1,c1ccc(CCNc2ccccc2)cc1,0,,missing_label,,
3997,TOX31481,CC(=O)c1cc2ccccc2s1,,valid,CC(=O)c1cc2ccccc2s1,CC(=O)c1cc2ccccc2s1,c1ccc2sccc2c1,0,,missing_label,,
3998,TOX31480,NC(=O)NS(=O)(=O)c1ccc(Cl)cc1,,valid,NC(=O)NS(=O)(=O)c1ccc(Cl)cc1,NC(=O)NS(=O)(=O)c1ccc(Cl)cc1,c1ccccc1,0,,missing_label,,
3999,TOX5523,Cc1occc(=O)c1O,0.0,valid,Cc1occc(=O)c1O,Cc1occc(=O)c1O,O=c1ccocc1,0,,included_representative,M_5544059adfc2c074,test
4000,TOX8040,CCC(CC)Nc1ccc(C)c(C)c1,0.0,valid,CCC(CC)Nc1ccc(C)c(C)c1,CCC(CC)Nc1ccc(C)c(C)c1,c1ccccc1,0,,included_representative,M_f2e6e4d5d6399f4b,train
4001,TOX5527,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,,valid,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC(C)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,CC(=O)OC1(C(C)=O)CCC2C3CC(C)=C4CC(=O)CCC4(C)C3CCC21C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,missing_label,,
4002,TOX2973,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,0.0,valid,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccccc1,0,,included_representative,M_34e2948ac997e010,calibration
4003,TOX6872,CCCCN=C=O,0.0,valid,CCCCN=C=O,CCCCN=C=O,__ACYCLIC__,0,,included_representative,M_d3c3022298f0a342,train
4004,TOX6879,C1CCCNCC1,0.0,valid,C1CCCNCC1,C1CCCNCC1,C1CCCNCC1,0,,included_representative,M_ea96a7adece08c48,train
4005,TOX6878,OCCSCCO,0.0,valid,OCCSCCO,OCCSCCO,__ACYCLIC__,0,,included_representative,M_ab32e7fa06a3f265,train
4006,TOX11444,P#[In],,no_carbon_parent,,,,0,,missing_label,,
4007,TOX22369,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1,,valid,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1,c1ccc(-c2c3ccccc3[o+]c3ccccc23)cc1,0,,missing_label,,
4008,TOX22360,O=C(NCc1cccnc1)Nc1ccc([N+](=O)[O-])cc1,1.0,valid,O=C(NCc1cccnc1)Nc1ccc([N+](=O)[O-])cc1,O=C(NCc1cccnc1)Nc1ccc([N+](=O)[O-])cc1,O=C(NCc1cccnc1)Nc1ccccc1,0,,included_representative,M_e1504aae8468c2cc,train
4009,TOX22364,Cc1cnc2c(C(=O)O)c(Cl)ccc2c1,,valid,Cc1cnc2c(C(=O)O)c(Cl)ccc2c1,Cc1cnc2c(C(=O)O)c(Cl)ccc2c1,c1ccc2ncccc2c1,0,,missing_label,,
4010,TOX22365,CCOc1ccc2c(c1)C(C)CC(C)(C)N2,0.0,valid,CCOc1ccc2c(c1)C(C)CC(C)(C)N2,CCOc1ccc2c(c1)C(C)CC(C)(C)N2,c1ccc2c(c1)CCCN2,0,,included_representative,M_a5265cbf923173ec,test
4011,TOX3150,CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,0.0,valid,CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,c1ccccc1,0,,included_representative,M_68d692f5408f8eb9,train
4012,TOX20290,CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,,valid,CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,c1ccccc1,0,,missing_label,,
4013,TOX3153,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,0.0,valid,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,O=C(CCCCC(=O)Nc1ccccc1)Nc1ccccc1,0,,included_representative,M_f737bc4af72bd67e,test
4014,TOX20296,O=C(O)c1c(Cl)ccc(Cl)c1Cl,0.0,valid,O=C(O)c1c(Cl)ccc(Cl)c1Cl,O=C(O)c1c(Cl)ccc(Cl)c1Cl,c1ccccc1,0,,included_representative,M_1129829cbbc88b8c,train
4015,TOX1526,O=C(O)CC(Cl)C(=O)O,1.0,valid,O=C(O)CC(Cl)C(=O)O,O=C(O)CC(Cl)C(=O)O,__ACYCLIC__,0,,included_representative,M_4e6286adbd89c7cf,train
4016,TOX1524,N#CCCl,0.0,valid,N#CCCl,N#CCCl,__ACYCLIC__,0,,included_representative,M_0937098a5395472b,train
4017,TOX17478,Cc1cccc2sc3nncn3c12,,valid,Cc1cccc2sc3nncn3c12,Cc1cccc2sc3nncn3c12,c1ccc2c(c1)sc1nncn12,0,,missing_label,,
4018,TOX10317,CC(=O)c1cc(C)oc1C,0.0,valid,CC(=O)c1cc(C)oc1C,CC(=O)c1cc(C)oc1C,c1ccoc1,0,,included_representative,M_9cac6edef83cf9a5,calibration
4019,TOX4738,C=C(C)C1CC=C(C)C(OC(C)=O)C1,0.0,valid,C=C(C)C1CC=C(C)C(OC(C)=O)C1,C=C(C)C1CC=C(C)C(OC(C)=O)C1,C1=CCCCC1,0,,included_representative,M_2e3f8508df2a4f09,calibration
4020,TOX4739,C=C1CCC=C(C)CC[C@@H]2[C@@H]1CC2(C)C,0.0,valid,C=C1CCC=C(C)CC[C@@H]2[C@@H]1CC2(C)C,C=C1CCC=C(C)CCC2C1CC2(C)C,C=C1CCC=CCCC2CCC12,0,,included_representative,M_349682f56c5ffcef,train
4021,TOX4733,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,0.0,valid,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,__ACYCLIC__,0,,included_representative,M_bc29eb84366ffc8c,train
4022,TOX4736,C=C(C)C1CC=C(C)C(O)C1,0.0,valid,C=C(C)C1CC=C(C)C(O)C1,C=C(C)C1CC=C(C)C(O)C1,C1=CCCCC1,0,,included_representative,M_82e96bbd1e4622b5,calibration
4023,TOX7270,CCCCCCCCCCCCCCCO,0.0,valid,CCCCCCCCCCCCCCCO,CCCCCCCCCCCCCCCO,__ACYCLIC__,0,,included_representative,M_3f6259f229fbe6a8,train
4024,TOX7279,[Mn+2],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
4025,TOX3966,CCC(C)Cl,0.0,valid,CCC(C)Cl,CCC(C)Cl,__ACYCLIC__,0,,included_representative,M_8b2e7af1febea1f3,train
4026,TOX1740,CCCCO,0.0,valid,CCCCO,CCCCO,__ACYCLIC__,0,,included_representative,M_581b7efd3dcd0e08,train
4027,TOX759,CC1=CC(=O)CC(C)(C)C1,0.0,valid,CC1=CC(=O)CC(C)(C)C1,CC1=CC(=O)CC(C)(C)C1,O=C1C=CCCC1,0,,included_representative,M_b0818422dc5b5f9e,calibration
4028,TOX4512,Nc1cccc(C(F)(F)F)c1,0.0,valid,Nc1cccc(C(F)(F)F)c1,Nc1cccc(C(F)(F)F)c1,c1ccccc1,0,,included_representative,M_11b73c69ce386cd9,train
4029,TOX755,NNC(=O)c1ccncc1,0.0,valid,NNC(=O)c1ccncc1,NNC(=O)c1ccncc1,c1ccncc1,0,,included_representative,M_280e1ddff7d22e01,train
4030,TOX757,O=C(O)c1ccncc1,0.0,valid,O=C(O)c1ccncc1,O=C(O)c1ccncc1,c1ccncc1,0,,included_representative,M_7f36723ecdf9917a,train
4031,TOX756,NC(=O)c1ccncc1,0.0,valid,NC(=O)c1ccncc1,NC(=O)c1ccncc1,c1ccncc1,0,,included_representative,M_528aa88ae1ee2098,train
4032,TOX750,CC(C)CON=O,0.0,valid,CC(C)CON=O,CC(C)CON=O,__ACYCLIC__,0,,included_representative,M_9d197f30eecc8966,train
4033,TOX753,OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O,0.0,valid,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,OCC(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1O,C1CCOCC1,0,,included_representative,M_30b07a9bb20ace46,calibration
4034,TOX752,FC(F)OC(Cl)C(F)(F)F,0.0,valid,FC(F)OC(Cl)C(F)(F)F,FC(F)OC(Cl)C(F)(F)F,__ACYCLIC__,0,,included_representative,M_5939f1c3ee25735f,train
4035,TOX24593,c1ccc(C[n+]2cccc3ccccc32)cc1,,valid,c1ccc(C[n+]2cccc3ccccc32)cc1,c1ccc(C[n+]2cccc3ccccc32)cc1,c1ccc(C[n+]2cccc3ccccc32)cc1,0,,missing_label,,
4036,TOX24591,CCCCN1C(=O)c2ccccc2C1=O,0.0,valid,CCCCN1C(=O)c2ccccc2C1=O,CCCCN1C(=O)c2ccccc2C1=O,O=C1NC(=O)c2ccccc21,0,,included_representative,M_3a525639640e2ea8,test
4037,TOX24590,O=C1OC2(c3ccccc31)c1cc(Br)c(O)c(Br)c1Oc1c2cc(Br)c(O)c1Br,,valid,O=C1OC2(c3ccccc31)c1cc(Br)c(O)c(Br)c1Oc1c2cc(Br)c(O)c1Br,O=C1OC2(c3ccccc31)c1cc(Br)c(O)c(Br)c1Oc1c2cc(Br)c(O)c1Br,O=C1OC2(c3ccccc3Oc3ccccc32)c2ccccc21,0,,missing_label,,
4038,TOX24597,Cc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1,0.0,valid,Cc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1,Cc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1,O=C(c1ccccc1)P(=O)(C(=O)c1ccccc1)c1ccccc1,0,,included_representative,M_165816e8a504a508,test
4039,TOX24595,CC(C)(C)C(=O)/C=C/c1ccc(Cl)cc1,,valid,CC(C)(C)C(=O)/C=C/c1ccc(Cl)cc1,CC(C)(C)C(=O)C=Cc1ccc(Cl)cc1,c1ccccc1,0,,missing_label,,
4040,TOX24599,CCCCCCCCOCCC#N,0.0,valid,CCCCCCCCOCCC#N,CCCCCCCCOCCC#N,__ACYCLIC__,0,,included_representative,M_d864da5ff8bf0054,train
4041,TOX17044,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,0.0,valid,CC1(C)S[C@@H]2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O,CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O,O=C(Cc1ccccc1)NC1C(=O)N2CCSC12,0,,included_representative,M_2e3052a7dcb2c2ce,calibration
4042,TOX27866,Cc1cc(C(C)(C)c2ccc(O)c(C)c2)ccc1O,1.0,valid,Cc1cc(C(C)(C)c2ccc(O)c(C)c2)ccc1O,Cc1cc(C(C)(C)c2ccc(O)c(C)c2)ccc1O,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_cd9920599c551bab,calibration
4043,TOX27867,CC(c1ccc(O)cc1)c1ccc(O)cc1,1.0,valid,CC(c1ccc(O)cc1)c1ccc(O)cc1,CC(c1ccc(O)cc1)c1ccc(O)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_0513da8cec58d8f7,calibration
4044,TOX6275,CCCCC#N,0.0,valid,CCCCC#N,CCCCC#N,__ACYCLIC__,0,,included_representative,M_cebfc6ddc7951a4d,train
4045,TOX27862,COc1ccc(C(=O)c2cccc(O)c2)c(OC)c1,1.0,valid,COc1ccc(C(=O)c2cccc(O)c2)c(OC)c1,COc1ccc(C(=O)c2cccc(O)c2)c(OC)c1,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_73c95e6518046a11,test
4046,TOX27863,CCCCCOC(=O)c1ccc(O)cc1,1.0,valid,CCCCCOC(=O)c1ccc(O)cc1,CCCCCOC(=O)c1ccc(O)cc1,c1ccccc1,0,,included_representative,M_8e3f94d03eae3629,train
4047,TOX27860,CCn1cc[n+](C)c1.N#C[S-],0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
4048,TOX27861,CCCCCCCCCOC(=O)c1ccc(O)cc1,1.0,valid,CCCCCCCCCOC(=O)c1ccc(O)cc1,CCCCCCCCCOC(=O)c1ccc(O)cc1,c1ccccc1,0,,included_representative,M_fec1f0b2303a4866,train
4049,TOX6279,O=C1/C(=C2\Nc3ccccc3C2=O)Nc2ccccc21,,valid,O=C1C(c2[nH]c3ccccc3c2O)=Nc2ccccc21,O=C1C(c2[nH]c3ccccc3c2O)=Nc2ccccc21,O=C1C(c2cc3ccccc3[nH]2)=Nc2ccccc21,0,,missing_label,,
4050,TOX27869,Oc1ccc(C2(c3ccc(O)cc3)CC3CC2C2CCCC32)cc1,1.0,valid,Oc1ccc(C2(c3ccc(O)cc3)CC3CC2C2CCCC32)cc1,Oc1ccc(C2(c3ccc(O)cc3)CC3CC2C2CCCC32)cc1,c1ccc(C2(c3ccccc3)CC3CC2C2CCCC32)cc1,0,,included_representative,M_f62afb2090ee81ee,train
4051,TOX5065,C[C@H]1[C@H]2[C@@H](O[C@]13CC[C@@H](C)CO3)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C,,valid,C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,CC1CCC2(OC1)OC1C(O)C3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C1C2C,C1CCC(OC2CCOC(OC3C(OC4CCCCO4)CCOC3OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2)OC1,0,,missing_label,,
4052,TOX5064,Nc1ccc(F)cc1F,0.0,valid,Nc1ccc(F)cc1F,Nc1ccc(F)cc1F,c1ccccc1,0,,included_representative,M_86ea49450f3b5c58,train
4053,TOX5063,CCCCC(=O)N(C)C,0.0,valid,CCCCC(=O)N(C)C,CCCCC(=O)N(C)C,__ACYCLIC__,0,,included_representative,M_a39566cb84343894,train
4054,TOX4145,CN(C)c1nc(=O)n(C2CCCCC2)c(=O)n1C,0.0,valid,CN(C)c1nc(=O)n(C2CCCCC2)c(=O)n1C,CN(C)c1nc(=O)n(C2CCCCC2)c(=O)n1C,O=c1nc[nH]c(=O)n1C1CCCCC1,0,,included_representative,M_c159c203d6b952a1,train
4055,TOX5068,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,0.0,valid,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,c1ccccc1,0,,included_representative,M_721c599f22287311,train
4056,TOX3385,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,0.0,valid,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C,O=C1OC(C2NCCc3cc4c(cc32)OCO4)c2ccccc21,0,,included_representative,M_084a781e27c1e907,train
4057,TOX3386,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,0.0,valid,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(=O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(O)oc3c2C)OC1(C)C,COC1C(OC(N)=O)C(O)C(Oc2ccc3c(=O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(O)oc3c2C)OC1(C)C,O=C(Nc1coc2cc(OC3CCCCO3)ccc2c1=O)c1ccccc1,0,,included_representative,M_d9234bb18ade63a3,calibration
4058,TOX3387,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,0.0,valid,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,c1ccc(CCCNCCc2ccccc2)cc1,0,,included_representative,M_ae0fc1b8731dc1b1,train
4059,TOX3380,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,0.0,valid,C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3CC[C@@]21C,C#CC1(O)CCC2C3CC=C4CC(=O)CCC4C3CCC21C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_86a184e2b0f431e4,train
4060,TOX570,O=C1O[C@H]([C@H](O)CO)C([O-])=C1O,0.0,valid,OC[C@@H](O)c1oc(O)c(O)c1O,OCC(O)c1oc(O)c(O)c1O,c1ccoc1,0,,consistent_duplicate_collapsed,M_7bf69307cd0f4412,calibration
4061,TOX573,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,1.0,valid,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,CC12CCC3c4ccc(O)cc4CCC3C1CCC2O,c1ccc2c(c1)CCC1C2CCC2CCCC21,0,,included_representative,M_2577b97c27e10d71,calibration
4062,TOX572,Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2,0.0,valid,Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2,Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2,c1ccc(C2=NCc3nncn3-c3ccccc32)cc1,0,,included_representative,M_cf398d5aa273c0ef,calibration
4063,TOX3388,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,0.0,valid,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,c1ccc2c(c1)N=C(N1CCNCC1)c1ccsc1N2,0,,included_representative,M_87e43f6ea61e96b0,test
4064,TOX577,CCc1cc(C(N)=S)ccn1,0.0,valid,CCc1cc(C(N)=S)ccn1,CCc1cc(C(N)=S)ccn1,c1ccncc1,0,,included_representative,M_c50a026a700eed75,train
4065,TOX576,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C,1.0,valid,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C,C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C,c1ccc2c(c1)CCC1C2CCC2CCCC21,0,,included_representative,M_8cd64e115e76ec5f,calibration
4066,TOX2384,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,,valid,CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,C(=C(c1ccccc1)c1ccccc1)c1ccccc1,0,,missing_label,,
4067,TOX14465,CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1,0.0,valid,CN=C(NCc1cnc(Cl)s1)N[N+](=O)[O-],CN=C(NCc1cnc(Cl)s1)N[N+](=O)[O-],c1cscn1,0,,included_representative,M_21604ac3038285ec,train
4068,TOX2381,CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1,1.0,valid,CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1,CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1,c1ccc(CCc2ccccc2)cc1,0,,included_representative,M_5cc0a174235ac901,test
4069,TOX3038,CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O,0.0,valid,CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O,CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O,c1ncc2nc[nH]c2n1,0,,included_representative,M_20148d1ede780552,calibration
4070,TOX3039,NC(N)=Nc1nc(CSCC/C(N)=N\S(N)(=O)=O)cs1,0.0,valid,N=C(CCSCc1csc(N=C(N)N)n1)NS(N)(=O)=O,N=C(CCSCc1csc(N=C(N)N)n1)NS(N)(=O)=O,c1cscn1,0,,included_representative,M_927de34393635b25,train
4071,TOX3036,CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C,,valid,CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C,CCOC(=O)C=C(C)C=CC=C(C)C=Cc1c(C)cc(OC)c(C)c1C,c1ccccc1,0,,missing_label,,
4072,TOX3037,C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12,0.0,valid,C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12,C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12,C=C1CC2C(CCC3C(=O)CCC32)C2C=CC(=O)C=C12,0,,included_representative,M_ddc38b32c9447b9d,train
4073,TOX3035,COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O,0.0,valid,COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)C32)OCO4)cc(OC)c1O,COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,O=C1OCC2C(OC3CCC4OCOCC4O3)c3cc4c(cc3C(c3ccccc3)C12)OCO4,0,,included_representative,M_736e4db61a93eb1c,calibration
4074,TOX3032,Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O,0.0,valid,Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O,Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O,O=C(COc1ccccc1)OCCn1cnc2[nH]c(=O)[nH]c(=O)c21,0,,included_representative,M_5394ef3e49363fb7,train
4075,TOX3033,CCOC(=O)c1cncn1C(C)c1ccccc1,,valid,CCOC(=O)c1cncn1C(C)c1ccccc1,CCOC(=O)c1cncn1C(C)c1ccccc1,c1ccc(Cn2ccnc2)cc1,0,,missing_label,,
4076,TOX3030,CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl,,valid,CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl,CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl,c1ccc(C2=NCc3nncn3-c3sccc32)cc1,0,,missing_label,,
4077,TOX3031,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,0.0,valid,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,0,,included_representative,M_a0d3a194494e9054,train
4078,TOX6606,Cc1ccccc1NC(=N)Nc1ccccc1C,,valid,Cc1ccccc1N=C(N)Nc1ccccc1C,Cc1ccccc1N=C(N)Nc1ccccc1C,C(=Nc1ccccc1)Nc1ccccc1,0,,missing_label,,
4079,TOX6605,CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0.0,valid,CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,COC1OC(CO)C(O)C(O)C1O,C1CCOCC1,0,,included_representative,M_a5c3695a320acedd,calibration
4080,TOX6602,CC(C)(C)c1ccc(O)c(C(C)(C)C)c1,1.0,valid,CC(C)(C)c1ccc(O)c(C(C)(C)C)c1,CC(C)(C)c1ccc(O)c(C(C)(C)C)c1,c1ccccc1,0,,included_representative,M_4fcb71b890dec3da,train
4081,TOX12405,CNC(=O)Oc1cccc(N=CN(C)C)c1,0.0,valid,CNC(=O)Oc1cccc(N=CN(C)C)c1,CNC(=O)Oc1cccc(N=CN(C)C)c1,c1ccccc1,0,,included_representative,M_e093447e70f28cd9,train
4082,TOX6600,O=C1OCCO1,0.0,valid,O=C1OCCO1,O=C1OCCO1,O=C1OCCO1,0,,included_representative,M_03ca6bd306c3de7b,train
4083,TOX6608,C=C(CC(=O)O)C(=O)O,0.0,valid,C=C(CC(=O)O)C(=O)O,C=C(CC(=O)O)C(=O)O,__ACYCLIC__,0,,included_representative,M_a9de5eb9f55b8bab,train
4084,TOX6609,CC(C)C(=O)OC(=O)C(C)C,0.0,valid,CC(C)C(=O)OC(=O)C(C)C,CC(C)C(=O)OC(=O)C(C)C,__ACYCLIC__,0,,included_representative,M_4f569b10668599a0,train
4085,TOX25244,O=C1NCCN1c1ncc([N+](=O)[O-])s1,,valid,O=C1NCCN1c1ncc([N+](=O)[O-])s1,O=C1NCCN1c1ncc([N+](=O)[O-])s1,O=C1NCCN1c1nccs1,0,,missing_label,,
4086,TOX25245,Nc1nc2cc(Cl)ccc2o1,0.0,valid,Nc1nc2cc(Cl)ccc2o1,Nc1nc2cc(Cl)ccc2o1,c1ccc2ocnc2c1,0,,included_representative,M_61c2c8446b5dd53b,train
4087,TOX25240,CN(CCCCCCCCCCN(C)C(=O)Oc1ccccc1[N+](C)(C)C)C(=O)Oc1ccccc1[N+](C)(C)C,,valid,CN(CCCCCCCCCCN(C)C(=O)Oc1ccccc1[N+](C)(C)C)C(=O)Oc1ccccc1[N+](C)(C)C,CN(CCCCCCCCCCN(C)C(=O)Oc1ccccc1[N+](C)(C)C)C(=O)Oc1ccccc1[N+](C)(C)C,O=C(NCCCCCCCCCCNC(=O)Oc1ccccc1)Oc1ccccc1,0,,missing_label,,
4088,TOX25248,COc1cc(NC(C)CCCN)c2ncccc2c1,0.0,valid,COc1cc(NC(C)CCCN)c2ncccc2c1,COc1cc(NC(C)CCCN)c2ncccc2c1,c1ccc2ncccc2c1,0,,included_representative,M_942369baf9634a44,train
4089,TOX287,Cc1ccc(Cl)cc1N,,valid,Cc1ccc(Cl)cc1N,Cc1ccc(Cl)cc1N,c1ccccc1,0,,missing_label,,
4090,TOX286,Cc1ccc(N)cc1Cl,0.0,valid,Cc1ccc(N)cc1Cl,Cc1ccc(N)cc1Cl,c1ccccc1,0,,included_representative,M_7eb061c59652cbf8,train
4091,TOX285,CC(O)CCl,0.0,valid,CC(O)CCl,CC(O)CCl,__ACYCLIC__,0,,included_representative,M_52d4251c2c44cae1,train
4092,TOX284,Nc1ccc(N)c(Cl)c1,1.0,valid,Nc1ccc(N)c(Cl)c1,Nc1ccc(N)c(Cl)c1,c1ccccc1,0,,included_representative,M_240777ecb215da24,train
4093,TOX283,Nc1ccc(Cl)cc1N,1.0,valid,Nc1ccc(Cl)cc1N,Nc1ccc(Cl)cc1N,c1ccccc1,0,,included_representative,M_c21cb18ec7199e1a,train
4094,TOX282,Nc1ccc(Cl)c(N)c1,0.0,valid,Nc1ccc(Cl)c(N)c1,Nc1ccc(Cl)c(N)c1,c1ccccc1,0,,included_representative,M_acdcb5e5ac40be7e,train
4095,TOX15753,CCCCN(CCC(=O)OCC)C(C)=O,0.0,valid,CCCCN(CCC(=O)OCC)C(C)=O,CCCCN(CCC(=O)OCC)C(C)=O,__ACYCLIC__,0,,included_representative,M_3f89d5eaf2942cff,train
4096,TOX280,O=[N+]([O-])c1ccccc1Cl,0.0,valid,O=[N+]([O-])c1ccccc1Cl,O=[N+]([O-])c1ccccc1Cl,c1ccccc1,0,,included_representative,M_ee669d529d82c7ee,train
4097,TOX30270,COC(=O)C=C(C)N,,valid,COC(=O)CC(C)=N,COC(=O)CC(C)=N,__ACYCLIC__,0,,missing_label,,
4098,TOX14803,COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12,0.0,valid,COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12,COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12,O=S(=O)(Nc1nc2ccncn2n1)c1ccccc1,0,,included_representative,M_d30dbd3a7550cb18,train
4099,TOX26539,CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-],0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
4100,TOX9651,O=C([O-])[O-].[Sr+2],0.0,valid,O=C(O)O,O=C(O)O,__ACYCLIC__,1,,included_representative,M_ec36fd9b8549975e,train
4101,TOX26536,O=C(O)[C@@H]1CSCN1,,valid,O=C(O)C1CSCN1,O=C(O)C1CSCN1,C1CSCN1,0,,missing_label,,
4102,TOX26535,CC(C)CCCC(C)N,,valid,CC(C)CCCC(C)N,CC(C)CCCC(C)N,__ACYCLIC__,0,,missing_label,,
4103,TOX26534,CC(=O)N[C@@H](CCC(=O)O)C(=O)O,0.0,valid,CC(=O)NC(CCC(=O)O)C(=O)O,CC(=O)NC(CCC(=O)O)C(=O)O,__ACYCLIC__,0,,included_representative,M_c39d76f4624d5665,train
4104,TOX9652,C=CC(=O)OC(C)(C)C,0.0,valid,C=CC(=O)OC(C)(C)C,C=CC(=O)OC(C)(C)C,__ACYCLIC__,0,,included_representative,M_ba1e0a5e461a5360,train
4105,TOX26531,OCc1ccccn1,,valid,OCc1ccccn1,OCc1ccccn1,c1ccncc1,0,,missing_label,,
4106,TOX22622,Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1,,valid,Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1,Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1,O=C(Nc1cccnc1)N1CCc2cc3[nH]ccc3cc21,0,,missing_label,,
4107,TOX9655,CC1(C)CC(O)CC(C)(C)N1,0.0,valid,CC1(C)CC(O)CC(C)(C)N1,CC1(C)CC(O)CC(C)(C)N1,C1CCNCC1,0,,included_representative,M_478d91cccc66af5e,test
4108,TOX1899,Cc1ccccn1,0.0,valid,Cc1ccccn1,Cc1ccccn1,c1ccncc1,0,,included_representative,M_48762ae38224af77,train
4109,TOX1897,Cc1cccnc1,0.0,valid,Cc1cccnc1,Cc1cccnc1,c1ccncc1,0,,included_representative,M_c664efe74c39e098,train
4110,TOX1894,OC1CCCCC1,0.0,valid,OC1CCCCC1,OC1CCCCC1,C1CCCCC1,0,,included_representative,M_e36b66a9146ed318,calibration
4111,TOX1892,Cc1ccncc1,0.0,valid,Cc1ccncc1,Cc1ccncc1,c1ccncc1,0,,included_representative,M_793286ade81890c8,train
4112,TOX1890,CC(C)OC(C)C,0.0,valid,CC(C)OC(C)C,CC(C)OC(C)C,__ACYCLIC__,0,,included_representative,M_4e1479020882ce00,train
4113,TOX22195,O=C(O)COc1ccc2ccccc2c1,0.0,valid,O=C(O)COc1ccc2ccccc2c1,O=C(O)COc1ccc2ccccc2c1,c1ccc2ccccc2c1,0,,included_representative,M_72618db6f7800ec3,test
4114,TOX22196,CCCCOC(=O)C(C)O,0.0,valid,CCCCOC(=O)C(C)O,CCCCOC(=O)C(C)O,__ACYCLIC__,0,,included_representative,M_52a5ecee39d93b5b,train
4115,TOX22191,CNC(=S)NC,0.0,valid,CNC(=S)NC,CNC(=S)NC,__ACYCLIC__,0,,included_representative,M_38a033fb2b7e6ab2,train
4116,TOX22190,CCCCCCCCCC[N+](C)(C)[O-],,valid,CCCCCCCCCC[N+](C)(C)[O-],CCCCCCCCCC[N+](C)(C)[O-],__ACYCLIC__,0,,missing_label,,
4117,TOX22199,O=C1CCC(=O)N1Cl,0.0,valid,Oc1ccc(O)n1Cl,Oc1ccc(O)n1Cl,c1cc[nH]c1,0,,included_representative,M_2138bbf721d519d8,train
4118,TOX22198,CCCCNS(=O)(=O)c1ccc(C)cc1,0.0,valid,CCCCNS(=O)(=O)c1ccc(C)cc1,CCCCNS(=O)(=O)c1ccc(C)cc1,c1ccccc1,0,,included_representative,M_18cebd82138a164f,train
4119,TOX7803,CCN(CCN)c1cccc(C)c1,,valid,CCN(CCN)c1cccc(C)c1,CCN(CCN)c1cccc(C)c1,c1ccccc1,0,,missing_label,,
4120,TOX7802,CC(COC(=O)c1ccccc1)OC(=O)c1ccccc1,0.0,valid,CC(COC(=O)c1ccccc1)OC(=O)c1ccccc1,CC(COC(=O)c1ccccc1)OC(=O)c1ccccc1,O=C(OCCOC(=O)c1ccccc1)c1ccccc1,0,,included_representative,M_fda2adbeb170ba68,train
4121,TOX7806,O=C([O-])CNc1ccccc1,0.0,valid,O=C(O)CNc1ccccc1,O=C(O)CNc1ccccc1,c1ccccc1,0,,included_representative,M_0cb9b2f82f52384c,train
4122,TOX7805,Cc1ccc2c(c1)C(=O)OC2=O,0.0,valid,Cc1ccc2c(c1)C(=O)OC2=O,Cc1ccc2c(c1)C(=O)OC2=O,O=C1OC(=O)c2ccccc21,0,,included_representative,M_0bec675232995dba,calibration
4123,TOX7804,CC(C)(N)C#N,0.0,valid,CC(C)(N)C#N,CC(C)(N)C#N,__ACYCLIC__,0,,included_representative,M_012cd19ac4fdbdfc,train
4124,TOX3292,CNC(C)Cc1ccccc1OC,0.0,valid,CNC(C)Cc1ccccc1OC,CNC(C)Cc1ccccc1OC,c1ccccc1,0,,included_representative,M_98b5c9a09a9c9ff4,train
4125,TOX24408,NCCN1CCOCC1,0.0,valid,NCCN1CCOCC1,NCCN1CCOCC1,C1COCCN1,0,,included_representative,M_c0e54fbd3831cab1,train
4126,TOX21828,COP(=S)(OC)Oc1ccc(S(N)(=O)=O)cc1,0.0,valid,COP(=S)(OC)Oc1ccc(S(N)(=O)=O)cc1,COP(=S)(OC)Oc1ccc(S(N)(=O)=O)cc1,c1ccccc1,0,,included_representative,M_2022752d6b4ee5b2,train
4127,TOX27660,CC1CC(C)C(=O)C1=O,0.0,valid,CC1CC(C)C(=O)C1=O,CC1CC(C)C(=O)C1=O,O=C1CCCC1=O,0,,included_representative,M_7a7df525478c8dac,calibration
4128,TOX27661,CC(=O)SCc1ccco1,0.0,valid,CC(=O)SCc1ccco1,CC(=O)SCc1ccco1,c1ccoc1,0,,included_representative,M_f3f5dca994a2c1a3,calibration
4129,TOX27662,Cc1ccc(C(C)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)cc1,0.0,valid,Cc1ccc(C(C)NC(=O)C(NC(=O)OC(C)C)C(C)C)cc1,Cc1ccc(C(C)NC(=O)C(NC(=O)OC(C)C)C(C)C)cc1,c1ccccc1,0,,included_representative,M_157d912cb19c3a79,train
4130,TOX27663,c1coc(Cn2cccc2)c1,0.0,valid,c1coc(Cn2cccc2)c1,c1coc(Cn2cccc2)c1,c1coc(Cn2cccc2)c1,0,,included_representative,M_8faca8384132c620,test
4131,TOX4128,Brc1c(Br)c(Br)c(Br)c(Br)c1Br,0.0,valid,Brc1c(Br)c(Br)c(Br)c(Br)c1Br,Brc1c(Br)c(Br)c(Br)c(Br)c1Br,c1ccccc1,0,,included_representative,M_c388e55219dce9a1,train
4132,TOX27667,CCCCCCCCCCC=CC#N,0.0,valid,CCCCCCCCCCC=CC#N,CCCCCCCCCCC=CC#N,__ACYCLIC__,0,,included_representative,M_0b662b81d7868813,train
4133,TOX4124,COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,0.0,valid,COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,O=C(Nc1ncncn1)NS(=O)(=O)c1ccsc1,0,,included_representative,M_2895079cd349fefe,test
4134,TOX4127,CCCCCCC,0.0,valid,CCCCCCC,CCCCCCC,__ACYCLIC__,0,,included_representative,M_d1cf7fb693b553ee,train
4135,TOX4126,ClC1=C(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C2(Cl)Cl,1.0,valid,ClC1=C(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C2(Cl)Cl,ClC1=C(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C2(Cl)Cl,C1=CC2CC1C1CC3OC3C21,0,,included_representative,M_80019fe2a8f929b0,calibration
4136,TOX4123,COC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,0.0,valid,COC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,COC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,c1ccc(Oc2ccccn2)cc1,0,,included_representative,M_e149f7b40f4e89e2,test
4137,TOX21719,CC1=NN(c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)C(=O)C1/N=N/c1ccc(S(=O)(=O)[O-])cc1,0.0,valid,Cc1[nH]n(-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)O)cc1,Cc1[nH]n(-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)O)cc1,O=c1c(N=Nc2ccccc2)c[nH]n1-c1ccccc1,0,,included_representative,M_227b121d3ee598b9,test
4138,TOX21715,COc1ccccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(NC(C)=O)c2c1O,,valid,COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(NC(C)=O)c2c1O,COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(NC(C)=O)c2c1O,c1ccc(N=Nc2ccc3ccccc3c2)cc1,0,,missing_label,,
4139,TOX27006,CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,0.0,valid,CC1(C)[C@@H](O[C@H]2OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)C3C(=O)C=C4C5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,O=C1C=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C12,0,,consistent_duplicate_collapsed,M_846e0d7519012516,calibration
4140,TOX27000,ClCCOCCOCCCl,0.0,valid,ClCCOCCOCCCl,ClCCOCCOCCCl,__ACYCLIC__,0,,included_representative,M_6306e01f0ddc3510,train
4141,TOX27001,COC(Cc1ccccc1)OC,0.0,valid,COC(Cc1ccccc1)OC,COC(Cc1ccccc1)OC,c1ccccc1,0,,included_representative,M_c058bc5eacfa15ef,train
4142,TOX2817,Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O,0.0,valid,Cc1c(C(=O)O)c(O)cc2c(O)c3c(c(O)c12)C(=O)C([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C3=O,Cc1c(C(=O)O)c(O)cc2c(O)c3c(c(O)c12)C(=O)C(C1OC(CO)C(O)C(O)C1O)C(=O)C3=O,O=C1C(=O)C(C2CCCCO2)C(=O)c2cc3ccccc3cc21,0,,included_representative,M_67a1076fe8d357ac,test
4143,TOX2816,Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,,valid,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12,c1ccc2cc(N=Nc3ccc(-c4ccc(N=Nc5ccc6ccccc6c5)cc4)cc3)ccc2c1,0,,missing_label,,
4144,TOX2815,Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O,,valid,Cc1cc(-c2ccc(N=Nc3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(C)c2)ccc1N=Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O,Cc1cc(-c2ccc(N=Nc3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(C)c2)ccc1N=Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O,c1ccc2cc(N=Nc3ccc(-c4ccc(N=Nc5ccc6ccccc6c5)cc4)cc3)ccc2c1,0,,missing_label,,
4145,TOX2814,O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12,,valid,O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12,O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12,O=c1ccc2c(-c3ccccc3)c3ccccc3oc-2c1,0,,missing_label,,
4146,TOX2813,O=c1[nH]c2cc(Cl)ccc2o1,,valid,O=c1[nH]c2cc(Cl)ccc2o1,O=c1[nH]c2cc(Cl)ccc2o1,O=c1[nH]c2ccccc2o1,0,,missing_label,,
4147,TOX2812,NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,0.0,valid,NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,O=C1NC(c2ccccc2)c2ccccc21,0,,included_representative,M_32dcd9406d46ddfe,train
4148,TOX2810,CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21,,valid,CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21,CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21,C=C1c2ccccc2Sc2ccccc21,0,,missing_label,,
4149,TOX26636,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1.0,valid,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,0,,included_representative,M_df6b51634b345bd9,test
4150,TOX26637,O=C([O-])c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1,1.0,valid,O=C(O)c1cc(=O)c2c3nc4ccccc4oc-3cc(=O)c2[nH]1,O=C(O)c1cc(=O)c2c3nc4ccccc4oc-3cc(=O)c2[nH]1,O=c1cc2oc3ccccc3nc-2c2c(=O)cc[nH]c12,0,,included_representative,M_f246e3c83ad9b370,train
4151,TOX26638,CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O,0.0,valid,CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O,CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O,c1ccc(C2(c3ccccc3)CCCCC2)cc1,0,,included_representative,M_b7aa55fd9338f69f,test
4152,TOX6049,C(=C\c1ccccc1)\c1ccccc1,0.0,valid,C(=C/c1ccccc1)/c1ccccc1,C(=Cc1ccccc1)c1ccccc1,C(=Cc1ccccc1)c1ccccc1,0,,included_representative,M_4da888fa41838470,train
4153,TOX26639,Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2,0.0,valid,Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2,Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2,O=C(CC12CCCN1CCC2)Nc1ccccc1,0,,included_representative,M_aa83d5a4a89bc296,calibration
4154,TOX6044,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,0.0,valid,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C,__ACYCLIC__,0,,included_representative,M_e6de8ff3031fbaa7,train
4155,TOX2609,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,0.0,valid,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,CC12CCC(O)CC1=CCC1C2CCC2(C)C(O)CCC12,C1=C2CCCCC2C2CCC3CCCC3C2C1,0,,included_representative,M_02e1dd703f88cb90,test
4156,TOX2978,CC[N+](C)(C)c1cccc(O)c1,,valid,CC[N+](C)(C)c1cccc(O)c1,CC[N+](C)(C)c1cccc(O)c1,c1ccccc1,0,,missing_label,,
4157,TOX5659,COC(=O)c1ccccc1O,0.0,valid,COC(=O)c1ccccc1O,COC(=O)c1ccccc1O,c1ccccc1,0,,included_representative,M_ba32f470de57593d,train
4158,TOX5654,Cc1ccc2ccc3cccc4ccc1c2c34,1.0,valid,Cc1ccc2ccc3cccc4ccc1c2c34,Cc1ccc2ccc3cccc4ccc1c2c34,c1cc2ccc3cccc4ccc(c1)c2c34,0,,included_representative,M_a7aea03dd83d5ed3,train
4159,TOX2603,Nc1cc(-c2ccncc2)c[nH]c1=O,,valid,Nc1cc(-c2ccncc2)c[nH]c1=O,Nc1cc(-c2ccncc2)c[nH]c1=O,O=c1ccc(-c2ccncc2)c[nH]1,0,,missing_label,,
4160,TOX5657,Cc1ccc2cccnc2c1,0.0,valid,Cc1ccc2cccnc2c1,Cc1ccc2cccnc2c1,c1ccc2ncccc2c1,0,,included_representative,M_a509c674233c7c92,train
4161,TOX2607,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,0.0,valid,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,c1ccc(Cn2cncn2)cc1,0,,included_representative,M_545166968be95073,test
4162,TOX5653,CC(C)Cc1nccs1,0.0,valid,CC(C)Cc1nccs1,CC(C)Cc1nccs1,c1cscn1,0,,included_representative,M_526edb290224bb36,train
4163,TOX25749,Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1,0.0,valid,Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1,Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1,c1ccc(NC2=NCCN2)cc1,0,,included_representative,M_9bca7a69dc5ed060,calibration
4164,TOX25748,CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1,0.0,valid,CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1,CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1,c1ccccc1,0,,included_representative,M_465fa3749614a9cf,train
4165,TOX1778,O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1,,valid,O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1,O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1,O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1,0,,missing_label,,
4166,TOX25741,COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC,0.0,valid,COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC,COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC,c1ccccc1,0,,included_representative,M_f2c5dabdfb1ae631,train
4167,TOX1772,CC1(N)CCC(C(C)(C)N)CC1,0.0,valid,CC1(N)CCC(C(C)(C)N)CC1,CC1(N)CCC(C(C)(C)N)CC1,C1CCCCC1,0,,included_representative,M_90a0902dcd5e7b7c,calibration
4168,TOX25743,Cn1nc(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23,1.0,valid,CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23,CN1N=C(N)c2cn(C3OC(CO)C(O)C3O)c3ncnc1c23,C1=NNc2ncnc3c2c1cn3C1CCCO1,0,,included_representative,M_7ece1aa76d1d08e6,test
4169,TOX25742,CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O,1.0,valid,CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O,CCC(CC)(CC(=O)Nc1cccc(C=Cc2nc(C3CCC3)cs2)c1)C(=O)O,C(=Cc1nc(C2CCC2)cs1)c1ccccc1,0,,included_representative,M_15d48cd72ef4abd9,train
4170,TOX1777,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,1.0,valid,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C,O=c1nc2[nH]c3ccccc3nc-2c(=O)[nH]1,0,,included_representative,M_9fa8497aab608119,train
4171,TOX25744,OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1,,valid,OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1,OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1,c1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1,0,,missing_label,,
4172,TOX1775,Cc1c[nH]c2ccccc12,0.0,valid,Cc1c[nH]c2ccccc12,Cc1c[nH]c2ccccc12,c1ccc2[nH]ccc2c1,0,,included_representative,M_84c1a1774fc72d02,train
4173,TOX1774,c1cc2c3c(cccc3c1)CC2,0.0,valid,c1cc2c3c(cccc3c1)CC2,c1cc2c3c(cccc3c1)CC2,c1cc2c3c(cccc3c1)CC2,0,,included_representative,M_2ef4c4e022fb4dfe,calibration
4174,TOX14252,CC/C(=N\OC/C=C/Cl)C1=C(O)CC(C2CCOCC2)CC1=O,0.0,valid,CCC(=NOC/C=C/Cl)C1C(=O)CC(C2CCOCC2)CC1=O,CCC(=NOCC=CCl)C1C(=O)CC(C2CCOCC2)CC1=O,O=C1CC(=O)CC(C2CCOCC2)C1,0,,included_representative,M_0253f7ca6d7db111,test
4175,TOX14250,CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl,,valid,CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl,CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl,c1ccccc1,0,,missing_label,,
4176,TOX14255,NC(=O)CF,0.0,valid,NC(=O)CF,NC(=O)CF,__ACYCLIC__,0,,included_representative,M_c7ed3a416341a6a1,train
4177,TOX3937,CC(C)(C)Cl,0.0,valid,CC(C)(C)Cl,CC(C)(C)Cl,__ACYCLIC__,0,,included_representative,M_756e941070b60915,train
4178,TOX24928,CC(C)O[Ti](OCCN(CCO)CCO)(OCCN(CCO)CCO)OC(C)C,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
4179,TOX24929,CCCCCCCCCCCCSC,0.0,valid,CCCCCCCCCCCCSC,CCCCCCCCCCCCSC,__ACYCLIC__,0,,included_representative,M_014fb2adf5362b93,train
4180,TOX24299,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,,valid,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,0,,missing_label,,
4181,TOX24922,O=C1CCCN1CCO,0.0,valid,O=C1CCCN1CCO,O=C1CCCN1CCO,O=C1CCCN1,0,,included_representative,M_5d0a9f676831c8ca,test
4182,TOX28246,CN(C)C=Nc1c(I)cc(I)c(CCC(=O)[O-])c1I,0.0,valid,CN(C)C=Nc1c(I)cc(I)c(CCC(=O)O)c1I,CN(C)C=Nc1c(I)cc(I)c(CCC(=O)O)c1I,c1ccccc1,0,,included_representative,M_3ed936c1cf55e912,train
4183,TOX28245,CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I,0.0,valid,CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I,CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I,c1ccccc1,0,,included_representative,M_d331c0e7513c5c46,train
4184,TOX24921,CCCCC(CC)COC(=O)OOC(C)(C)C,0.0,valid,CCCCC(CC)COC(=O)OOC(C)(C)C,CCCCC(CC)COC(=O)OOC(C)(C)C,__ACYCLIC__,0,,included_representative,M_27423c3773b306d7,train
4185,TOX24926,CCCCNC1CC(C)(C)NC(C)(C)C1,0.0,valid,CCCCNC1CC(C)(C)NC(C)(C)C1,CCCCNC1CC(C)(C)NC(C)(C)C1,C1CCNCC1,0,,included_representative,M_e1d496814e6e934f,test
4186,TOX24927,CCCCC(CC)CO[PH](=O)OCC(CC)CCCC,0.0,valid,CCCCC(CC)CO[PH](=O)OCC(CC)CCCC,CCCCC(CC)CO[PH](=O)OCC(CC)CCCC,__ACYCLIC__,0,,included_representative,M_73420d6db52811ab,train
4187,TOX24925,O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1,,valid,O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1,O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1,O=C(C(=O)c1ccccc1)c1ccccc1,0,,missing_label,,
4188,TOX25529,Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1,,valid,Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1,Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1,c1ccc(C(Cn2ccnc2)OCc2csc3ccccc23)cc1,0,,missing_label,,
4189,TOX25527,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21,0.0,valid,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21,O=c1cc[nH]c2cc(N3CCNCC3)ccc12,0,,included_representative,M_1a57e48d097305fc,calibration
4190,TOX25526,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12,,valid,C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(S[C@@H]3CNC(C(=O)N(C)C)C3)[C@H](C)[C@H]12,CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)N(C)C)C3)C(C)C12,O=C1CC2CC(SC3CCNC3)=CN12,0,,missing_label,,
4191,TOX25521,O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I,0.0,valid,O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I,O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I,c1ccccc1,0,,included_representative,M_682ae7acb2eb40b9,train
4192,TOX25523,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,0.0,valid,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,c1ccc(NCCCNc2ccccc2)cc1,0,,included_representative,M_38d3ee408875e160,calibration
4193,TOX25522,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,,valid,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,c1ccc(Nc2ccccc2)cc1,0,,missing_label,,
4194,TOX7390,O=S(=O)(O)c1ccccc1O,0.0,valid,O=S(=O)(O)c1ccccc1O,O=S(=O)(O)c1ccccc1O,c1ccccc1,0,,included_representative,M_b2fb2fef326d6328,train
4195,TOX7397,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O,0.0,valid,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O,CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O)C1O,C1CCOC1,0,,included_representative,M_78b475a0616a646b,calibration
4196,TOX7394,CCC1CCC(CCC(=O)O)C1,0.0,valid,CCC1CCC(CCC(=O)O)C1,CCC1CCC(CCC(=O)O)C1,C1CCCC1,0,,included_representative,M_2440d427aeb8cadb,test
4197,TOX28993,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2,0.0,valid,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2,O=C(C1CC1)C(c1ccccc1)N1CCc2sccc2C1,0,,included_representative,M_babbce6cf56c6737,test
4198,TOX24941,Nc1ccccc1S(=O)(=O)c1ccccc1,0.0,valid,Nc1ccccc1S(=O)(=O)c1ccccc1,Nc1ccccc1S(=O)(=O)c1ccccc1,O=S(=O)(c1ccccc1)c1ccccc1,0,,included_representative,M_01c00b439d2164f8,train
4199,TOX3551,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,,valid,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)C[C@@H]2CCC[C@@H]21,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21,O=C(CNCCCc1ccccc1)N1CCC2CCCC21,0,,missing_label,,
4200,TOX14181,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,1.0,valid,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccccc2)sc2ccccc12,0,,included_representative,M_8a1561fbc50cfbcb,train
4201,TOX3552,CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,0.0,valid,CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,CCOc1cc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,O=C(Cc1ccccc1)NCc1ccccc1N1CCCCC1,0,,included_representative,M_3047a507d0233182,train
4202,TOX3554,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,0.0,valid,COC(=O)C1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)C1OC,O=C(C=Cc1ccccc1)OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1,0,,included_representative,M_242a32f898dca595,calibration
4203,TOX3557,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,0.0,valid,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1,c1ncn(C2CCCO2)n1,0,,included_representative,M_9d4842b55a79d1c3,test
4204,TOX3556,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,1.0,valid,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO,C1=CCCCC1,0,,included_representative,M_7d69cd79cba338f6,calibration
4205,TOX28997,CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC(C)C,,valid,CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O,CCCCCCCC(=O)CCC1C(O)CC(O)C1CC=CCCCC(=O)OC(C)C,C1CCCC1,0,,missing_label,,
4206,TOX28996,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC,1.0,valid,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC,O=C(NCC1CCCN1)c1ccccc1,0,,included_representative,M_6f5cf68df9d61c92,train
4207,TOX7026,CCCCCCCCCCCCCCCCCCN(C)C,,valid,CCCCCCCCCCCCCCCCCCN(C)C,CCCCCCCCCCCCCCCCCCN(C)C,__ACYCLIC__,0,,missing_label,,
4208,TOX7021,CCCCOCCOCCOC(C)=O,0.0,valid,CCCCOCCOCCOC(C)=O,CCCCOCCOCCOC(C)=O,__ACYCLIC__,0,,included_representative,M_6edbc3d968c08b06,train
4209,TOX24438,O=C1CCCCO1,0.0,valid,O=C1CCCCO1,O=C1CCCCO1,O=C1CCCCO1,0,,included_representative,M_96c652d8ab2e5765,test
4210,TOX24439,CCCCOC(=O)CC#N,0.0,valid,CCCCOC(=O)CC#N,CCCCOC(=O)CC#N,__ACYCLIC__,0,,included_representative,M_6038390e6ed1051d,train
4211,TOX3737,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,0.0,valid,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,c1ccc(CC2CCCCC2)cc1,0,,included_representative,M_735fefc9cee67392,test
4212,TOX3736,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1,0.0,valid,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1,CC(=O)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1N1CCCCC1,C1CCN(C2CCC3CCC4C5CC([NH+]6CCCCC6)CC5CCC4C3C2)CC1,0,,included_representative,M_4c65e168f159b5fc,calibration
4213,TOX3730,N[C@@H](Cc1ccc(O)cc1)C(=O)O,,valid,NC(Cc1ccc(O)cc1)C(=O)O,NC(Cc1ccc(O)cc1)C(=O)O,c1ccccc1,0,,missing_label,,
4214,TOX3733,CCCC(CCC)C(=O)O,0.0,valid,CCCC(CCC)C(=O)O,CCCC(CCC)C(=O)O,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_d104b6fa2b82b460,train
4215,TOX24430,O=C(Cc1ccccc1)c1ccccc1,0.0,valid,O=C(Cc1ccccc1)c1ccccc1,O=C(Cc1ccccc1)c1ccccc1,O=C(Cc1ccccc1)c1ccccc1,0,,included_representative,M_afb59c516b9039ad,calibration
4216,TOX24431,CC(C)(C)NCCO,0.0,valid,CC(C)(C)NCCO,CC(C)(C)NCCO,__ACYCLIC__,0,,included_representative,M_6e4089e17d30a446,train
4217,TOX21153,C=CC(N)CCC(=O)O,0.0,valid,C=CC(N)CCC(=O)O,C=CC(N)CCC(=O)O,__ACYCLIC__,0,,included_representative,M_9fc7369193d89934,train
4218,TOX24435,CCN(CC)CCOC(=O)c1ccc(N)cc1,0.0,valid,CCN(CC)CCOC(=O)c1ccc(N)cc1,CCN(CC)CCOC(=O)c1ccc(N)cc1,c1ccccc1,0,,included_representative,M_8409afb5dfb2fc70,train
4219,TOX24436,CC(=O)C1CCOC1=O,0.0,valid,CC(=O)C1CCOC1=O,CC(=O)C1CCOC1=O,O=C1CCCO1,0,,included_representative,M_207f309c76a821d3,train
4220,TOX24437,Nc1cc(N)cc(C(=O)O)c1,0.0,valid,Nc1cc(N)cc(C(=O)O)c1,Nc1cc(N)cc(C(=O)O)c1,c1ccccc1,0,,included_representative,M_87c36ad3f07eb0e0,train
4221,TOX12361,N#CC(Br)(Br)C(N)=O,0.0,valid,N#CC(Br)(Br)C(N)=O,N#CC(Br)(Br)C(N)=O,__ACYCLIC__,0,,included_representative,M_b0bf8f2a449878ff,train
4222,TOX12365,N#Cc1c(Cl)cccc1Cl,0.0,valid,N#Cc1c(Cl)cccc1Cl,N#Cc1c(Cl)cccc1Cl,c1ccccc1,0,,included_representative,M_f64bfe3eb818db89,train
4223,TOX141,c1ccc2occc2c1,0.0,valid,c1ccc2occc2c1,c1ccc2occc2c1,c1ccc2occc2c1,0,,included_representative,M_456bd8770ec284e9,calibration
4224,TOX142,Nc1nc(N)nc(-c2ccccc2)n1,0.0,valid,Nc1nc(N)nc(-c2ccccc2)n1,Nc1nc(N)nc(-c2ccccc2)n1,c1ccc(-c2ncncn2)cc1,0,,included_representative,M_b8224aef3e6e9ee2,test
4225,TOX143,O=C(O)c1ccccc1,0.0,valid,O=C(O)c1ccccc1,O=C(O)c1ccccc1,c1ccccc1,0,,consistent_duplicate_collapsed,M_fb7121a404676cf4,train
4226,TOX144,O=C(c1ccccc1)C(O)c1ccccc1,0.0,valid,O=C(c1ccccc1)C(O)c1ccccc1,O=C(c1ccccc1)C(O)c1ccccc1,O=C(Cc1ccccc1)c1ccccc1,0,,included_representative,M_2effe39ff5295105,calibration
4227,TOX145,O=C1C=CC(=O)C=C1,0.0,valid,O=C1C=CC(=O)C=C1,O=C1C=CC(=O)C=C1,O=C1C=CC(=O)C=C1,0,,included_representative,M_8cdfcd7b604185b8,calibration
4228,TOX146,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,0.0,valid,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,0,,included_representative,M_4522579d8485e815,train
4229,TOX147,c1ccc2[nH]nnc2c1,0.0,valid,c1ccc2[nH]nnc2c1,c1ccc2[nH]nnc2c1,c1ccc2[nH]nnc2c1,0,,included_representative,M_2946d62ff091ec30,test
4230,TOX148,ClC(Cl)(Cl)c1ccccc1,0.0,valid,ClC(Cl)(Cl)c1ccccc1,ClC(Cl)(Cl)c1ccccc1,c1ccccc1,0,,included_representative,M_c1207e83adc97ce1,train
4231,TOX149,NNC(=O)c1ccccc1,,valid,NNC(=O)c1ccccc1,NNC(=O)c1ccccc1,c1ccccc1,0,,missing_label,,
4232,TOX17250,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,1.0,valid,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_0688bcdda7866903,train
4233,TOX26511,FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F,,valid,FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F,FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F,C1CCC2CCCCC2C1,0,,missing_label,,
4234,TOX27104,CCCC/C=C/C=C\C=O,0.0,valid,CCCC=CC=CCC=O,CCCC=CC=CCC=O,__ACYCLIC__,0,,included_representative,M_52c9feac8738ff8d,train
4235,TOX27106,CC(C)=CCCC(C)CC(=O)O,0.0,valid,CC(C)=CCCC(C)CC(=O)O,CC(C)=CCCC(C)CC(=O)O,__ACYCLIC__,0,,included_representative,M_9581bbec867a175b,train
4236,TOX27101,CCc1nccnc1CC,0.0,valid,CCc1nccnc1CC,CCc1nccnc1CC,c1cnccn1,0,,included_representative,M_2f1639497332f82f,calibration
4237,TOX828,COc1ccc(O)cc1,0.0,valid,COc1ccc(O)cc1,COc1ccc(O)cc1,c1ccccc1,0,,included_representative,M_0e8a5ebce8cee5b9,train
4238,TOX5892,c1ccc(Nc2cccc3ccccc23)cc1,,valid,c1ccc(Nc2cccc3ccccc23)cc1,c1ccc(Nc2cccc3ccccc23)cc1,c1ccc(Nc2cccc3ccccc23)cc1,0,,missing_label,,
4239,TOX21528,N#Cc1ccncc1,0.0,valid,N#Cc1ccncc1,N#Cc1ccncc1,c1ccncc1,0,,included_representative,M_d069fb988e2e8652,train
4240,TOX5896,C[C@@H](N)[C@@H](O)c1ccccc1,0.0,valid,C[C@@H](N)[C@@H](O)c1ccccc1,CC(N)C(O)c1ccccc1,c1ccccc1,0,,included_representative,M_fd8ca9fab05d5939,train
4241,TOX21521,NCCCN1CCOCC1,0.0,valid,NCCCN1CCOCC1,NCCCN1CCOCC1,C1COCCN1,0,,included_representative,M_ce56cc83b52a65d6,train
4242,TOX27102,CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CN,,valid,CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN)CCC[C@]21C,CC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C,c1ccc2c(c1)CCC1CCCCC21,0,,missing_label,,
4243,TOX21524,O=[N+]([O-])c1cc[n+]([O-])cc1,0.0,valid,O=[N+]([O-])c1cc[n+]([O-])cc1,O=[N+]([O-])c1cc[n+]([O-])cc1,c1cc[nH+]cc1,0,,included_representative,M_d968af3b7b182b7e,train
4244,TOX21527,CC1(C)CC(=O)CC(C)(C)N1,0.0,valid,CC1(C)CC(=O)CC(C)(C)N1,CC1(C)CC(=O)CC(C)(C)N1,O=C1CCNCC1,0,,included_representative,M_c1e70822ca354564,calibration
4245,TOX26986,O=C(O)C(O)C(O)C(=O)O,0.0,valid,O=C(O)C(O)C(O)C(=O)O,O=C(O)C(O)C(O)C(=O)O,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_478ff1ac18229974,train
4246,TOX26513,CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,,valid,CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,__ACYCLIC__,0,,missing_label,,
4247,TOX6811,Sc1ccccc1,0.0,valid,Sc1ccccc1,Sc1ccccc1,c1ccccc1,0,,consistent_duplicate_collapsed,M_5bee75dfc4530c61,train
4248,TOX24532,O=c1c2ccccc2c(=O)c2c1cc(Cl)c1[nH]c3c([nH]c12)c(Cl)cc1c(=O)c2ccccc2c(=O)c13,0.0,valid,O=c1c2ccccc2c(=O)c2c1cc(Cl)c1[nH]c3c([nH]c12)c(Cl)cc1c(=O)c2ccccc2c(=O)c13,O=c1c2ccccc2c(=O)c2c1cc(Cl)c1[nH]c3c([nH]c12)c(Cl)cc1c(=O)c2ccccc2c(=O)c13,O=c1c2ccccc2c(=O)c2c1ccc1[nH]c3c(ccc4c(=O)c5ccccc5c(=O)c43)[nH]c12,0,,included_representative,M_6508d9ac8e505a01,train
4249,TOX26279,COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1,1.0,valid,COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1,COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1,O=C(Nc1ccccc1)Nc1nc2ccccc2s1,0,,included_representative,M_60410873561b8887,train
4250,TOX26270,CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
4251,TOX26271,CN1CCN(c2cc3c(nn2)Oc2ccccc2N3C)CC1,,valid,CN1CCN(c2cc3c(nn2)Oc2ccccc2N3C)CC1,CN1CCN(c2cc3c(nn2)Oc2ccccc2N3C)CC1,c1ccc2c(c1)Nc1cc(N3CCNCC3)nnc1O2,0,,missing_label,,
4252,TOX26272,O=C(N/N=C/c1ccccc1O)c1ccncc1,,valid,O=C(NN=Cc1ccccc1O)c1ccncc1,O=C(NN=Cc1ccccc1O)c1ccncc1,O=C(NN=Cc1ccccc1)c1ccncc1,0,,missing_label,,
4253,TOX26273,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0.0,valid,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,O=C(NC1CCCCC1)NS(=O)(=O)c1ccccc1,0,,included_representative,M_c46aab0487d992b1,test
4254,TOX26274,CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,1.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
4255,TOX26275,NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1,0.0,valid,NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1,NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1,c1ccccc1,0,,included_representative,M_ebe7696cde12fc93,train
4256,TOX26276,COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1,0.0,valid,COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1,COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1,O=S(=O)(Nc1nncs1)c1ccccc1,0,,included_representative,M_c9797f751bed0ef2,calibration
4257,TOX26277,O=C(Nc1ncc([N+](=O)[O-])s1)c1cccs1,1.0,valid,O=C(Nc1ncc([N+](=O)[O-])s1)c1cccs1,O=C(Nc1ncc([N+](=O)[O-])s1)c1cccs1,O=C(Nc1nccs1)c1cccs1,0,,included_representative,M_6f5eae0300dc13b2,train
4258,TOX12954,CC(C)(O)C(=O)O,0.0,valid,CC(C)(O)C(=O)O,CC(C)(O)C(=O)O,__ACYCLIC__,0,,included_representative,M_f2fa28551043e655,train
4259,TOX27279,CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C,1.0,valid,CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C,CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C,c1ccc(CNC2CCNc3ccccc32)cc1,0,,included_representative,M_30d2b00154a6993b,train
4260,TOX27278,CC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc(F)cc2)cc1,0.0,valid,CC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc(F)cc2)cc1,CC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc(F)cc2)cc1,O=C(NCc1ccccc1)c1cccnc1Oc1ccccc1,0,,included_representative,M_6bd87986ad1796cc,calibration
4261,TOX27276,CNCc1ccc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1,,valid,CNCc1ccc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1,CNCc1ccc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1,O=C(Nc1ccccc1)c1c[nH]c2c1C(=O)CCC2,0,,missing_label,,
4262,TOX27274,CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1,0.0,valid,CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1,CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1,c1ccc(CCNCCc2cscn2)cc1,0,,included_representative,M_802a85d881c40de9,train
4263,TOX27272,Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1,0.0,valid,Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1,Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1,c1cc(Sc2ccc(-n3ccnc3)cc2)cc(C2CCOCC2)c1,0,,included_representative,M_caefb483801cc9b3,train
4264,TOX27271,Cc1cc(CCN2CCN(c3nsc4ccccc34)CC2)cc2c1NC(=O)CC2(C)C,,valid,Cc1cc(CCN2CCN(c3nsc4ccccc34)CC2)cc2c1NC(=O)CC2(C)C,Cc1cc(CCN2CCN(c3nsc4ccccc34)CC2)cc2c1NC(=O)CC2(C)C,O=C1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc2N1,0,,missing_label,,
4265,TOX27270,O=c1[nH]c2ccc(S(=O)CCN3CCC(Cc4ccc(F)cc4)CC3)cc2o1,,valid,O=c1[nH]c2ccc([S+]([O-])CCN3CCC(Cc4ccc(F)cc4)CC3)cc2o1,O=c1[nH]c2ccc([S+]([O-])CCN3CCC(Cc4ccc(F)cc4)CC3)cc2o1,O=c1[nH]c2ccc([SH+]CCN3CCC(Cc4ccccc4)CC3)cc2o1,0,,missing_label,,
4266,TOX20720,Nc1cc(Cl)c(O)c(Cl)c1,1.0,valid,Nc1cc(Cl)c(O)c(Cl)c1,Nc1cc(Cl)c(O)c(Cl)c1,c1ccccc1,0,,included_representative,M_c994275595686f89,train
4267,TOX20721,O=C1CCC(C2CCCCC2)CC1,0.0,valid,O=C1CCC(C2CCCCC2)CC1,O=C1CCC(C2CCCCC2)CC1,O=C1CCC(C2CCCCC2)CC1,0,,included_representative,M_d7b85abaf506f064,test
4268,TOX20722,OC1CCC(C2CCCCC2)CC1,0.0,valid,OC1CCC(C2CCCCC2)CC1,OC1CCC(C2CCCCC2)CC1,C1CCC(C2CCCCC2)CC1,0,,included_representative,M_6e8da7d36b9abfbc,test
4269,TOX20723,O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl,,valid,O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl,O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl,O=C(Nc1ccccc1)c1ccccc1,0,,missing_label,,
4270,TOX20725,O=C(O)c1ccc([Hg]Cl)cc1,,unsupported_parent_element,,,,0,,missing_label,,
4271,TOX20726,Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-],0.0,valid,Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-],Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-],c1ccc2[nH+]cc[nH+]c2c1,0,,included_representative,M_a211f11b68461d7f,calibration
4272,TOX20727,OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F,0.0,valid,OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F,OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F,c1ccc(C(Cn2cncn2)c2ccccc2)cc1,0,,included_representative,M_83d78eb4b0eae9c8,calibration
4273,TOX20728,CCCCOP(=O)(O)OCCCC,0.0,valid,CCCCOP(=O)(O)OCCCC,CCCCOP(=O)(O)OCCCC,__ACYCLIC__,0,,included_representative,M_1214e47c791bd152,train
4274,TOX2086,NC(=O)c1ccc([N+](=O)[O-])cc1,0.0,valid,NC(=O)c1ccc([N+](=O)[O-])cc1,NC(=O)c1ccc([N+](=O)[O-])cc1,c1ccccc1,0,,included_representative,M_b301593dc62dba07,train
4275,TOX22382,CCCO[Si](OCCC)(OCCC)OCCC,0.0,valid,CCCO[Si](OCCC)(OCCC)OCCC,CCCO[Si](OCCC)(OCCC)OCCC,__ACYCLIC__,0,,included_representative,M_0c8bb5ffadce070d,train
4276,TOX2578,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,0.0,valid,CCCCC[C@H](O)/C=C/[C@@H]1C(CCCCCCC(=O)O)C(=O)C[C@H]1O,CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O,O=C1CCCC1,0,,included_representative,M_9bf6f9657df11e3c,test
4277,TOX25941,CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,,valid,CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,O=c1cc[nH]c(=O)[nH]1,0,,missing_label,,
4278,TOX26858,CCCCCCCCCCCC[n+]1ccc2ccccc2c1,1.0,valid,CCCCCCCCCCCC[n+]1ccc2ccccc2c1,CCCCCCCCCCCC[n+]1ccc2ccccc2c1,c1ccc2c[nH+]ccc2c1,0,,included_representative,M_182dcdc516a7ac20,train
4279,TOX4710,CCCC(=O)Cl,0.0,valid,CCCC(=O)Cl,CCCC(=O)Cl,__ACYCLIC__,0,,included_representative,M_5bc59cee9ac85a26,train
4280,TOX1543,CCCCCCCCCl,0.0,valid,CCCCCCCCCl,CCCCCCCCCl,__ACYCLIC__,0,,included_representative,M_4130d28545d1c245,train
4281,TOX1544,Oc1ccccc1Cl,0.0,valid,Oc1ccccc1Cl,Oc1ccccc1Cl,c1ccccc1,0,,included_representative,M_cb9cc56561229a8c,train
4282,TOX1545,CC(Cl)C(=O)O,0.0,valid,CC(Cl)C(=O)O,CC(Cl)C(=O)O,__ACYCLIC__,0,,included_representative,M_156a021b8c758028,train
4283,TOX1546,O=C(O)CCCl,0.0,valid,O=C(O)CCCl,O=C(O)CCCl,__ACYCLIC__,0,,included_representative,M_fe7a2b3a233885ed,train
4284,TOX4715,O=[Cd],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
4285,TOX27493,COc1ccc(OC)c(C(O)CNC(=O)CN)c1,0.0,valid,COc1ccc(OC)c(C(O)CNC(=O)CN)c1,COc1ccc(OC)c(C(O)CNC(=O)CN)c1,c1ccccc1,0,,included_representative,M_a926579096e31872,train
4286,TOX27491,CSc1cnccn1,0.0,valid,CSc1cnccn1,CSc1cnccn1,c1cnccn1,0,,included_representative,M_6a5a91bd4971ed00,calibration
4287,TOX27490,C=CC(C)(CCC=C(C)C)OC(=O)C(C)C,0.0,valid,C=CC(C)(CCC=C(C)C)OC(=O)C(C)C,C=CC(C)(CCC=C(C)C)OC(=O)C(C)C,__ACYCLIC__,0,,included_representative,M_6471a9bff308d413,train
4288,TOX27497,CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,0.0,valid,CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,c1ccccc1,0,,included_representative,M_ef92c7ba90ff70eb,train
4289,TOX7258,CC(C)OC=O,0.0,valid,CC(C)OC=O,CC(C)OC=O,__ACYCLIC__,0,,included_representative,M_59ced1f44474f277,train
4290,TOX7259,N#Cc1cccc(C#N)c1,0.0,valid,N#Cc1cccc(C#N)c1,N#Cc1cccc(C#N)c1,c1ccccc1,0,,included_representative,M_aaf3cbd52bafc2fb,train
4291,TOX7253,CCOC(=O)/C=C/C(=O)OCC,0.0,valid,CCOC(=O)/C=C/C(=O)OCC,CCOC(=O)C=CC(=O)OCC,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_f98a9246ffbf27e3,train
4292,TOX7254,CCC(C)COC(C)=O,0.0,valid,CCC(C)COC(C)=O,CCC(C)COC(C)=O,__ACYCLIC__,0,,included_representative,M_d620ba0283a96660,train
4293,TOX21891,c1ccc(Cc2ccccc2)cc1,0.0,valid,c1ccc(Cc2ccccc2)cc1,c1ccc(Cc2ccccc2)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_05784e2ddd36e417,calibration
4294,TOX28585,C[C@H]1CNCCc2ccc(Cl)cc21,0.0,valid,C[C@H]1CNCCc2ccc(Cl)cc21,CC1CNCCc2ccc(Cl)cc21,c1ccc2c(c1)CCNCC2,0,,included_representative,M_018766442b26e348,calibration
4295,TOX28586,Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1,0.0,valid,Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1,Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1,O=C(NCc1ccccc1)c1cc(=O)[nH]c(CNC(=O)c2nnco2)n1,0,,included_representative,M_c62c8858c8b2efcb,calibration
4296,TOX21892,O=S(=O)(c1ccccc1)c1ccccc1,,valid,O=S(=O)(c1ccccc1)c1ccccc1,O=S(=O)(c1ccccc1)c1ccccc1,O=S(=O)(c1ccccc1)c1ccccc1,0,,missing_label,,
4297,TOX24607,CCC(C)OC(=O)c1ccc(O)cc1,,valid,CCC(C)OC(=O)c1ccc(O)cc1,CCC(C)OC(=O)c1ccc(O)cc1,c1ccccc1,0,,missing_label,,
4298,TOX24606,Cc1ccc(NC(=O)N(C)C)cc1NC(=O)N(C)C,0.0,valid,Cc1ccc(NC(=O)N(C)C)cc1NC(=O)N(C)C,Cc1ccc(NC(=O)N(C)C)cc1NC(=O)N(C)C,c1ccccc1,0,,included_representative,M_cc7ff821e794b5d8,train
4299,TOX21897,[O-][n+]1ccccc1SSc1cccc[n+]1[O-],1.0,valid,[O-][n+]1ccccc1SSc1cccc[n+]1[O-],[O-][n+]1ccccc1SSc1cccc[n+]1[O-],c1ccc(SSc2cccc[nH+]2)[nH+]c1,0,,included_representative,M_03b318291766bb54,test
4300,TOX24604,C=COCC1CCC(COC=C)CC1,0.0,valid,C=COCC1CCC(COC=C)CC1,C=COCC1CCC(COC=C)CC1,C1CCCCC1,0,,included_representative,M_4a4942d48199d515,calibration
4301,TOX24609,N#Cc1c(F)cccc1F,0.0,valid,N#Cc1c(F)cccc1F,N#Cc1c(F)cccc1F,c1ccccc1,0,,included_representative,M_2db4f1ddfd4c0dc8,train
4302,TOX28588,CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3],,valid,CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1,CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1,C1CNCCNCCNCCN1,1,,missing_label,,
4303,TOX3947,S=C=S,0.0,valid,S=C=S,S=C=S,__ACYCLIC__,0,,included_representative,M_e9583f0452f8f468,train
4304,TOX28728,Nc1c(NC/C=C\COc2cc(CN3CCCCC3)ccn2)c(=O)c1=O,0.0,valid,Nc1c(NC/C=C\COc2cc(CN3CCCCC3)ccn2)c(=O)c1=O,Nc1c(NCC=CCOc2cc(CN3CCCCC3)ccn2)c(=O)c1=O,O=c1cc(NCC=CCOc2cc(CN3CCCCC3)ccn2)c1=O,0,,included_representative,M_411b830fbc869dc7,test
4305,TOX28729,CN1[C@H]2CC[C@@H]1C[C@H](NC(=O)n1c(=O)[nH]c3ccccc31)C2,,valid,CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)n1c(=O)[nH]c3ccccc31)C2,CN1C2CCC1CC(NC(=O)n1c(=O)[nH]c3ccccc31)C2,O=C(NC1CC2CCC(C1)N2)n1c(=O)[nH]c2ccccc21,0,,missing_label,,
4306,TOX21091,C1CCc2nnnn2CC1,0.0,valid,C1CCc2nnnn2CC1,C1CCc2nnnn2CC1,C1CCc2nnnn2CC1,0,,included_representative,M_e4114801a8fb3dec,train
4307,TOX28721,CC(C(=O)O)c1ccc(/C=C2\CCCCC2=O)cc1,0.0,valid,CC(C(=O)O)=c1ccc(=CC2CCCCC2=O)cc1,CC(C(=O)O)=c1ccc(=CC2CCCCC2=O)cc1,C=c1ccc(=CC2CCCCC2=O)cc1,0,,included_representative,M_91fb2f8c70ba4433,calibration
4308,TOX28722,CCCCCOc1ccc(C2SC(=O)NC2=O)cc1OCC,,valid,CCCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1OCC,CCCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1OCC,O=c1[nH]cc(-c2ccccc2)s1,0,,missing_label,,
4309,TOX28723,CC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C1CCCC1,0.0,valid,CC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C1CCCC1,CC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C1CCCC1,C1CCC(CC2CCCC2)C1,0,,included_representative,M_46e291cf828c3115,test
4310,TOX28724,CCCCCCCCCCCCCCCCCCNC(=O)OC1CCN(C(=O)OC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccccc2OC)OC)CC1,0.0,valid,CCCCCCCCCCCCCCCCCCNC(=O)OC1CCN(C(=O)OC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccccc2OC)OC)CC1,CCCCCCCCCCCCCCCCCCNC(=O)OC1CCN(C(=O)OCC(COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccccc2OC)OC)CC1,O=C(OCCCOC(=O)N(Cc1cccc[nH+]1)C(=O)c1ccccc1)N1CCCCC1,0,,included_representative,M_9e8dcf5d557eade7,calibration
4311,TOX28725,CCOC(=O)c1ccc(OCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1,0.0,valid,CCOC(=O)c1ccc(OCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1,CCOC(=O)c1ccc(OCCN2CC(O)C(O)C(O)C2CO)cc1,c1ccc(OCCN2CCCCC2)cc1,0,,included_representative,M_60dc7695d54117a4,train
4312,TOX21097,CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1,0.0,valid,CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1,CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1,c1ccc(-c2nccc3ccccc23)cc1,0,,included_representative,M_390b292ea15e59dd,train
4313,TOX28727,Cc1ccc(/C=N/n2c(-c3ccccc3)csc2=S)cc1,,valid,Cc1ccc(C=Nn2c(-c3ccccc3)csc2=S)cc1,Cc1ccc(C=Nn2c(-c3ccccc3)csc2=S)cc1,S=c1scc(-c2ccccc2)n1N=Cc1ccccc1,0,,missing_label,,
4314,TOX27809,CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1,,valid,CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1,CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1,O=C(CNCCCN1c2ccccc2CCc2ccccc21)c1ccccc1,0,,missing_label,,
4315,TOX27805,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1,0.0,valid,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1,c1ccc(Cc2ccccn2)cc1,0,,included_representative,M_c56660713cd561d5,calibration
4316,TOX27806,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,0.0,valid,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O,NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O,C1CCC(OC2COC(OC3CCCCC3OC3CCCCO3)C2)OC1,0,,included_representative,M_6fb62391b802e00c,test
4317,TOX8967,Clc1ccc(C(Cl)(Cl)Cl)cn1,0.0,valid,Clc1ccc(C(Cl)(Cl)Cl)cn1,Clc1ccc(C(Cl)(Cl)Cl)cn1,c1ccncc1,0,,included_representative,M_dfd68c12db102d38,train
4318,TOX27802,CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2,,valid,CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2,CCC1=CC2CN(C1)Cc1c([nH]c3ccccc13)C(C(=O)OC)(c1cc3c(cc1OC)N(C)C1C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC31C54)C2,C1=CC2CC(c3ccc4c(c3)C35CCN6CC=CC(CCC3N4)C65)c3[nH]c4ccccc4c3CN(C1)C2,0,,missing_label,,
4319,TOX6251,c1ccc(P(c2ccccc2)c2ccccc2)cc1,,valid,c1ccc(P(c2ccccc2)c2ccccc2)cc1,c1ccc(P(c2ccccc2)c2ccccc2)cc1,c1ccc(P(c2ccccc2)c2ccccc2)cc1,0,,missing_label,,
4320,TOX6252,c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1,0.0,valid,c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1,c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1,c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1,0,,included_representative,M_01034fef4b08fc14,test
4321,TOX6259,CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl,0.0,valid,CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl,CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl,__ACYCLIC__,0,,included_representative,M_2bb47efa1c00d23d,train
4322,TOX6258,ClCCOP(OCCCl)OCCCl,0.0,valid,ClCCOP(OCCCl)OCCCl,ClCCOP(OCCCl)OCCCl,__ACYCLIC__,0,,included_representative,M_d2479fc11409e28e,train
4323,TOX5041,CCOC(=O)OCC,0.0,valid,CCOC(=O)OCC,CCOC(=O)OCC,__ACYCLIC__,0,,included_representative,M_864a8b1cc87098b3,train
4324,TOX5040,CCN(C(=O)N(CC)c1ccccc1)c1ccccc1,1.0,valid,CCN(C(=O)N(CC)c1ccccc1)c1ccccc1,CCN(C(=O)N(CC)c1ccccc1)c1ccccc1,O=C(Nc1ccccc1)Nc1ccccc1,0,,included_representative,M_0a3683626fb0595a,train
4325,TOX5045,C=CC(=O)OCCOCCOC(=O)C=C,0.0,valid,C=CC(=O)OCCOCCOC(=O)C=C,C=CC(=O)OCCOCCOC(=O)C=C,__ACYCLIC__,0,,included_representative,M_c2902c8400002e5e,train
4326,TOX5047,CCOCCOCCOCC,,valid,CCOCCOCCOCC,CCOCCOCCOCC,__ACYCLIC__,0,,missing_label,,
4327,TOX2018,CCOP(=S)(OCC)SCCSCC,0.0,valid,CCOP(=S)(OCC)SCCSCC,CCOP(=S)(OCC)SCCSCC,__ACYCLIC__,0,,included_representative,M_5ad447c8d94e169a,train
4328,TOX5049,COCCOCCO,0.0,valid,COCCOCCO,COCCOCCO,__ACYCLIC__,0,,included_representative,M_4a00c6b3f0e780bf,train
4329,TOX2016,C1CN2CCN1CC2,0.0,valid,C1CN2CCN1CC2,C1CN2CCN1CC2,C1CN2CCN1CC2,0,,included_representative,M_3ef0f72fbe0d7805,calibration
4330,TOX2014,COc1ccc(OC)cc1,0.0,valid,COc1ccc(OC)cc1,COc1ccc(OC)cc1,c1ccccc1,0,,included_representative,M_69f42916e639ef2c,train
4331,TOX2010,CCCCCCCC/C=C\CCCCCCCCO,0.0,valid,CCCCCCCC/C=C\CCCCCCCCO,CCCCCCCCC=CCCCCCCCCO,__ACYCLIC__,0,,included_representative,M_073f963e5bb64139,train
4332,TOX9874,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,0.0,valid,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_f0590475bdebf30b,test
4333,TOX3930,ClC(Cl)(Cl)Br,0.0,valid,ClC(Cl)(Cl)Br,ClC(Cl)(Cl)Br,__ACYCLIC__,0,,included_representative,M_04f6fc32a3d270c8,train
4334,TOX777,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,0.0,valid,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O,O=C1CCCc2ccccc21,0,,included_representative,M_1ff0292735304578,train
4335,TOX771,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,0.0,valid,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_9fbe7469761f7b1f,test
4336,TOX779,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,1.0,valid,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,C1CCC2C(C1)CCC1C3CCCC3CCC21,0,,included_representative,M_8f5b9ecbb2c14509,train
4337,TOX778,C=C(C)[C@H]1CC=C(C)CC1,0.0,valid,C=C(C)[C@H]1CC=C(C)CC1,C=C(C)C1CC=C(C)CC1,C1=CCCCC1,0,,consistent_duplicate_collapsed,M_2366461d4b7d229f,calibration
4338,TOX3059,Nc1nc(=O)[nH]cc1F,0.0,valid,Nc1[nH]c(=O)ncc1F,Nc1[nH]c(=O)ncc1F,O=c1nccc[nH]1,0,,included_representative,M_9de226c3be91a310,train
4339,TOX3050,O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccc(Cl)cc1,1.0,valid,O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccc(Cl)cc1,O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccc(Cl)cc1,c1ccc(-c2csc(-c3ccccc3)n2)cc1,0,,included_representative,M_3198af504b654df0,train
4340,TOX3051,CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,,valid,CC(C)=CCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O,CC(C)=CCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O,O=c1ccn(-c2ccccc2)n1-c1ccccc1,0,,missing_label,,
4341,TOX3057,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,0.0,valid,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,,included_representative,M_c61e2f9ff939dd0a,test
4342,TOX6661,O=CC1CC=CCC1,0.0,valid,O=CC1CC=CCC1,O=CC1CC=CCC1,C1=CCCCC1,0,,included_representative,M_29a5cadf3184f077,calibration
4343,TOX12424,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1,1.0,valid,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1,O=C1CCCC(=O)C1C(=O)c1ccccc1,0,,included_representative,M_a323cc265d04ef6c,calibration
4344,TOX1239,CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C(=O)O)C(C)(C)CCC1,1.0,valid,CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C(=O)O)C(C)(C)CCC1,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O,C1=CCCCC1,0,,included_representative,M_cd3d5f9a84ef65b8,calibration
4345,TOX6664,SCc1ccccc1,,valid,SCc1ccccc1,SCc1ccccc1,c1ccccc1,0,,missing_label,,
4346,TOX6665,N#Cc1cccnc1,0.0,valid,N#Cc1cccnc1,N#Cc1cccnc1,c1ccncc1,0,,included_representative,M_85dd5fda68afdddc,train
4347,TOX17706,O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,,valid,O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,__ACYCLIC__,0,,missing_label,,
4348,TOX25262,CCC1(CC)C(=O)C=CNC1=O,0.0,valid,CCC1(CC)C(=O)CC=NC1=O,CCC1(CC)C(=O)CC=NC1=O,O=C1CC=NC(=O)C1,0,,included_representative,M_6ae45f433b24d674,calibration
4349,TOX4608,O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1,1.0,valid,O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1,O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1,O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1,0,,included_representative,M_f8b3615d9555d19e,calibration
4350,TOX25267,COc1c2occc2c(OC)c2c(=O)cc(C)oc12,0.0,valid,COc1c2occc2c(OC)c2c(=O)cc(C)oc12,COc1c2occc2c(OC)c2c(=O)cc(C)oc12,O=c1ccoc2cc3occc3cc12,0,,included_representative,M_312515f80564a95c,calibration
4351,TOX25265,Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1,0.0,valid,Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1,O=S(=O)(Nc1cccnn1)c1ccccc1,0,,included_representative,M_70b2d740ed468d9e,test
4352,TOX5363,O=C(O)CO,,valid,O=C(O)CO,O=C(O)CO,__ACYCLIC__,0,,missing_label,,
4353,TOX5364,O=CC=O,0.0,valid,O=CC=O,O=CC=O,__ACYCLIC__,0,,included_representative,M_f5db50d62d95586c,train
4354,TOX805,CC1CCC(C(C)C)C(O)C1,0.0,valid,CC1CCC(C(C)C)C(O)C1,CC1CCC(C(C)C)C(O)C1,C1CCCCC1,0,,consistent_duplicate_collapsed,M_0fb1d6b86e8de272,calibration
4355,TOX552,CN(C)CCOC(C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
4356,TOX807,Sc1nc2ccccc2s1,1.0,valid,S=c1[nH]c2ccccc2s1,S=c1[nH]c2ccccc2s1,S=c1[nH]c2ccccc2s1,0,,included_representative,M_f34a7af35f20b8c4,train
4357,TOX2420,NCCc1ccc(O)c(O)c1,0.0,valid,NCCc1ccc(O)c(O)c1,NCCc1ccc(O)c(O)c1,c1ccccc1,0,,included_representative,M_8c989074bc36c962,train
4358,TOX557,O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23,0.0,valid,O=c1c(O)cc2c(O)oc3c(=O)c(O)cc4c(O)oc1c2c43,O=c1c(O)cc2c(O)oc3c(=O)c(O)cc4c(O)oc1c2c43,O=c1ccc2coc3c(=O)ccc4coc1c2c43,0,,included_representative,M_f4acb230982519fa,test
4359,TOX803,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,1.0,valid,Cc1cnc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)s1,Cc1cnc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)s1,O=C(Nc1nccs1)C1NS(=O)(=O)c2ccccc2C1=O,0,,included_representative,M_566b44e3b914a0e2,test
4360,TOX802,Nc1nc(N)nc(N)n1,0.0,valid,Nc1nc(N)nc(N)n1,Nc1nc(N)nc(N)n1,c1ncncn1,0,,included_representative,M_cfad5bc1fc79be06,train
4361,TOX2980,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21,,valid,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21,c1ccc2c(c1)CCNC2CC1CCN2CCc3ccccc3C2C1,0,,missing_label,,
4362,TOX809,O=S(=O)([O-])CCS,0.0,valid,O=S(=O)(O)CCS,O=S(=O)(O)CCS,__ACYCLIC__,0,,included_representative,M_ed9cd48f30996ba8,train
4363,TOX29091,CCn1cc[n+](C)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,,multiple_carbon_fragments,,,,0,,missing_label,,
4364,TOX26042,CCCCCCCCCCCCSCCOCCO,0.0,valid,CCCCCCCCCCCCSCCOCCO,CCCCCCCCCCCCSCCOCCO,__ACYCLIC__,0,,included_representative,M_4210468a2d7e0e00,train
4365,TOX26517,N=C(N)n1cccn1,0.0,valid,N=C(N)n1cccn1,N=C(N)n1cccn1,c1cn[nH]c1,0,,included_representative,M_5b196629d8b8b1f0,test
4366,TOX26516,FC(F)(F)COCC(F)(F)F,0.0,valid,FC(F)(F)COCC(F)(F)F,FC(F)(F)COCC(F)(F)F,__ACYCLIC__,0,,included_representative,M_8706b382457f9598,train
4367,TOX26047,Cc1c(I)c(=O)n(-c2ccccc2)n1C,0.0,valid,Cc1c(I)c(=O)n(-c2ccccc2)n1C,Cc1c(I)c(=O)n(-c2ccccc2)n1C,O=c1cc[nH]n1-c1ccccc1,0,,included_representative,M_6f2d747cc11c306a,train
4368,TOX26510,CCC(C(N)=O)N1CCCC1=O,0.0,valid,CCC(C(N)=O)N1CCCC1=O,CCC(C(N)=O)N1CCCC1=O,O=C1CCCN1,0,,included_representative,M_5ed679d9e097b0d2,test
4369,TOX26045,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,0.0,valid,CC(=O)NC(Cc1ccc(O)cc1)C(=O)O,CC(=O)NC(Cc1ccc(O)cc1)C(=O)O,c1ccccc1,0,,included_representative,M_cb6998a250fcc77f,train
4370,TOX26512,OCC(O)CS,0.0,valid,OCC(O)CS,OCC(O)CS,__ACYCLIC__,0,,included_representative,M_e89f634788003381,train
4371,TOX29099,CC(=O)c1ccc2ccc3ccccc3c2c1,1.0,valid,CC(=O)c1ccc2ccc3ccccc3c2c1,CC(=O)c1ccc2ccc3ccccc3c2c1,c1ccc2c(c1)ccc1ccccc12,0,,included_representative,M_d65c238e82da16af,train
4372,TOX1236,Nc1ccc(NCCO)c([N+](=O)[O-])c1,1.0,valid,Nc1ccc(NCCO)c([N+](=O)[O-])c1,Nc1ccc(NCCO)c([N+](=O)[O-])c1,c1ccccc1,0,,included_representative,M_a4a7fb129ee696ab,train
4373,TOX1234,Cc1cc(C)c(S(=O)(=O)[O-])cc1N=Nc1cc(S(=O)(=O)[O-])c2ccccc2c1O,,valid,Cc1cc(C)c(S(=O)(=O)O)cc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1O,Cc1cc(C)c(S(=O)(=O)O)cc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1O,c1ccc(N=Nc2ccc3ccccc3c2)cc1,0,,missing_label,,
4374,TOX22602,COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC1,0.0,valid,COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC1,COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC1,O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccc(-c2ccccc2)cc1,0,,included_representative,M_3687f4fb15ba3d75,train
4375,TOX4603,[Be+2],,no_carbon_parent,,,,0,,missing_label,,
4376,TOX7829,COCCOCCOCCOCCO,,valid,COCCOCCOCCOCCO,COCCOCCOCCOCCO,__ACYCLIC__,0,,missing_label,,
4377,TOX7537,Cc1cccc(Oc2ccccc2)c1,0.0,valid,Cc1cccc(Oc2ccccc2)c1,Cc1cccc(Oc2ccccc2)c1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_d7fd9b3b544e481c,train
4378,TOX7536,CCCCCCCCCCCCCCCCCCCl,0.0,valid,CCCCCCCCCCCCCCCCCCCl,CCCCCCCCCCCCCCCCCCCl,__ACYCLIC__,0,,included_representative,M_ef3cbfc094c47e96,train
4379,TOX7826,O=C(CC(C(=O)OC1CCCCC1)S(=O)(=O)[O-])OC1CCCCC1,0.0,valid,O=C(CC(C(=O)OC1CCCCC1)S(=O)(=O)O)OC1CCCCC1,O=C(CC(C(=O)OC1CCCCC1)S(=O)(=O)O)OC1CCCCC1,O=C(CCC(=O)OC1CCCCC1)OC1CCCCC1,0,,included_representative,M_94ba12d9c0be9441,train
4380,TOX7823,CC/C(C)=N/O[Si](C)(O/N=C(\C)CC)O/N=C(\C)CC,0.0,valid,CC/C(C)=N/O[Si](C)(O/N=C(\C)CC)O/N=C(\C)CC,CCC(C)=NO[Si](C)(ON=C(C)CC)ON=C(C)CC,__ACYCLIC__,0,,included_representative,M_44f54add4aa773f8,train
4381,TOX7822,CC(C)(C)C(=O)C(Cl)Cl,0.0,valid,CC(C)(C)C(=O)C(Cl)Cl,CC(C)(C)C(=O)C(Cl)Cl,__ACYCLIC__,0,,included_representative,M_1c83d4e4f6f97f48,train
4382,TOX14864,CCCOc1nn(C(=O)[N-]S(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C,0.0,valid,CCCOc1nn(C(=O)NS(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C,CCCOc1nn(C(=O)NS(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C,O=C(NS(=O)(=O)c1ccccc1)n1nc[nH]c1=O,0,,included_representative,M_44ffe49135e1a6fe,test
4383,TOX27394,CCCCCCC(CCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O)OC(C)=O,0.0,valid,CCCCCCC(CCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O)OC(C)=O,CCCCCCC(CCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O)OC(C)=O,__ACYCLIC__,0,,included_representative,M_6452039f6291bfd0,train
4384,TOX27395,CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C,,valid,CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C,CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C,C1CCCCC1,0,,missing_label,,
4385,TOX27644,c1ccc2cnccc2c1,0.0,valid,c1ccc2cnccc2c1,c1ccc2cnccc2c1,c1ccc2cnccc2c1,0,,included_representative,M_928b59c2a28e6a58,calibration
4386,TOX27642,C=CC(C)(CCC=C(C)C)OC=O,0.0,valid,C=CC(C)(CCC=C(C)C)OC=O,C=CC(C)(CCC=C(C)C)OC=O,__ACYCLIC__,0,,included_representative,M_fa1febe12dcf96c7,train
4387,TOX27391,Cc1nc(-c2ccccn2)ncc1C(=O)Nn1cc(C)c2cc(F)ccc21,0.0,valid,Cc1nc(-c2ccccn2)ncc1C(=O)Nn1cc(C)c2cc(F)ccc21,Cc1nc(-c2ccccn2)ncc1C(=O)Nn1cc(C)c2cc(F)ccc21,O=C(Nn1ccc2ccccc21)c1cnc(-c2ccccn2)nc1,0,,included_representative,M_e0d3842da5b36aa7,train
4388,TOX27641,CCCCCCCCCCCCOC(C)=O,0.0,valid,CCCCCCCCCCCCOC(C)=O,CCCCCCCCCCCCOC(C)=O,__ACYCLIC__,0,,included_representative,M_d333c60fe417c342,train
4389,TOX27399,CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C,0.0,valid,CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C,CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C,O=C1CCCC2=C1CCC2,0,,included_representative,M_fb71f2bbd881a376,calibration
4390,TOX27648,CC(=O)OCCCc1ccccc1,0.0,valid,CC(=O)OCCCc1ccccc1,CC(=O)OCCCc1ccccc1,c1ccccc1,0,,included_representative,M_6fcdbfb15840c1ec,train
4391,TOX27649,COc1ccc(COC=O)cc1,0.0,valid,COc1ccc(COC=O)cc1,COc1ccc(COC=O)cc1,c1ccccc1,0,,included_representative,M_504d77dd415dc793,train
4392,TOX21774,Oc1ccc(Cl)c2c1CCC2,1.0,valid,Oc1ccc(Cl)c2c1CCC2,Oc1ccc(Cl)c2c1CCC2,c1ccc2c(c1)CCC2,0,,included_representative,M_2e8793702d8292a5,calibration
4393,TOX12389,CC(C)=CCC/C(C)=C/CC/C(C)=C/CO,0.0,valid,CC(C)=CCC/C(C)=C/CC/C(C)=C/CO,CC(C)=CCCC(C)=CCCC(C)=CCO,__ACYCLIC__,0,,included_representative,M_24c8c6029b3e088f,train
4394,TOX21772,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1,1.0,valid,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1,O=C(NC(=O)c1ccccc1)Nc1ccc(Oc2ccccn2)cc1,0,,included_representative,M_c417fad5099772ce,calibration
4395,TOX21778,CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,1.0,valid,CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_4c79556cc624f23a,calibration
4396,TOX24247,OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,0.0,valid,OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,C1CCOCC1,0,,included_representative,M_a1d3a0af8d91ebf6,calibration
4397,TOX27029,FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F,0.0,valid,FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F,FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F,C1CCC2C(C1)CCC1CCCCC12,0,,included_representative,M_dd3d2c15cfcb9575,calibration
4398,TOX3688,CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1,0.0,valid,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1,C1OC2COC3OCOC3C2O1,0,,included_representative,M_312c31415486d4e8,train
4399,TOX27027,CC(C)CC(C)CC(C)CC(C)COC(=O)c1ccccc1C(=O)OCC(C)CC(C)CC(C)CC(C)C,0.0,valid,CC(C)CC(C)CC(C)CC(C)COC(=O)c1ccccc1C(=O)OCC(C)CC(C)CC(C)CC(C)C,CC(C)CC(C)CC(C)CC(C)COC(=O)c1ccccc1C(=O)OCC(C)CC(C)CC(C)CC(C)C,c1ccccc1,0,,included_representative,M_1161ec04d8053910,train
4400,TOX1477,F[B-](F)(F)F,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
4401,TOX1096,c1ccc2sc(SN3CCOCC3)nc2c1,,valid,c1ccc2sc(SN3CCOCC3)nc2c1,c1ccc2sc(SN3CCOCC3)nc2c1,c1ccc2sc(SN3CCOCC3)nc2c1,0,,missing_label,,
4402,TOX2833,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1,,valid,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1,c1ccccc1,0,,missing_label,,
4403,TOX26062,C=C(Nc1ccc(OCC)cc1)Nc1ccc(OCC)cc1,0.0,valid,CCOc1ccc(N=C(C)Nc2ccc(OCC)cc2)cc1,CCOc1ccc(N=C(C)Nc2ccc(OCC)cc2)cc1,C(=Nc1ccccc1)Nc1ccccc1,0,,consistent_duplicate_collapsed,M_daf2cfd3a6ecc8d3,calibration
4404,TOX2835,C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,0.0,valid,C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,O=C(OC1C[NH+]2CCC1CC2)C(c1ccccc1)c1ccccc1,0,,included_representative,M_1230b9c8b252f8e9,train
4405,TOX2837,Oc1c(I)cc(Cl)c2cccnc12,1.0,valid,Oc1c(I)cc(Cl)c2cccnc12,Oc1c(I)cc(Cl)c2cccnc12,c1ccc2ncccc2c1,0,,included_representative,M_afb9184c6875164d,train
4406,TOX2839,CC(C)/N=c1/cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,0.0,valid,CC(C)/N=c1/cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,N=c1cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1,0,,included_representative,M_b804d9604eef405d,test
4407,TOX24754,C=CCOC(=O)CCCCCC,,valid,C=CCOC(=O)CCCCCC,C=CCOC(=O)CCCCCC,__ACYCLIC__,0,,missing_label,,
4408,TOX21985,O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O,1.0,valid,O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O,O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O,O=C(Nc1ccccc1)c1ccccc1,0,,included_representative,M_6de4c35ce2541ade,test
4409,TOX25695,COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC,0.0,valid,COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC,COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC,c1ccccc1,0,,included_representative,M_19a710f78809a15a,train
4410,TOX9707,O=S(=O)(Cl)Cl,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
4411,TOX1289,C=C(Cl)CSC(=S)N(CC)CC,0.0,valid,C=C(Cl)CSC(=S)N(CC)CC,C=C(Cl)CSC(=S)N(CC)CC,__ACYCLIC__,0,,included_representative,M_c113f5faa94410e3,train
4412,TOX1288,OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,valid,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O,C1CCC(OC2CCCO2)OC1,0,,included_representative,M_c873bbdcb23c14a3,test
4413,TOX9703,O=S(=O)([O-])[S-],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
4414,TOX6060,CC(=O)NS(=O)(=O)c1ccc(N)cc1,0.0,valid,CC(=O)NS(=O)(=O)c1ccc(N)cc1,CC(=O)NS(=O)(=O)c1ccc(N)cc1,c1ccccc1,0,,included_representative,M_ae0e5c360ace485a,train
4415,TOX1283,C=C1C(C)(C)[C@@]2(Cl)C(Cl)[C@]1(Cl)C(Cl)(Cl)C2(Cl)Cl,1.0,valid,C=C1C(C)(C)[C@@]2(Cl)C(Cl)[C@]1(Cl)C(Cl)(Cl)C2(Cl)Cl,C=C1C(C)(C)C2(Cl)C(Cl)C1(Cl)C(Cl)(Cl)C2(Cl)Cl,C=C1CC2CCC1C2,0,,included_representative,M_98f437fda6a7a1cb,train
4416,TOX1282,CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,0.0,valid,CN(N=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O,CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O,C1CCOCC1,0,,included_representative,M_67ff2f4909b4b142,calibration
4417,TOX1287,O=C1CCC(=O)O1,0.0,valid,Oc1ccc(O)o1,Oc1ccc(O)o1,c1ccoc1,0,,included_representative,M_e8b30b2caffd7203,calibration
4418,TOX1286,c1ccc(C2CO2)cc1,0.0,valid,c1ccc(C2CO2)cc1,c1ccc(C2CO2)cc1,c1ccc(C2CO2)cc1,0,,included_representative,M_0026890506bc5d25,calibration
4419,TOX6068,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0.0,valid,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,O=S(=O)(Nc1nccs1)c1ccccc1,0,,included_representative,M_8177f0888bc2cf72,train
4420,TOX1284,C=Cc1ccccc1,0.0,valid,C=Cc1ccccc1,C=Cc1ccccc1,c1ccccc1,0,,included_representative,M_5bdf773e4226f051,train
4421,TOX5670,Cc1cc(=O)oc2cc(O)ccc12,0.0,valid,Cc1cc(=O)oc2cc(O)ccc12,Cc1cc(=O)oc2cc(O)ccc12,O=c1ccc2ccccc2o1,0,,included_representative,M_f236d6fae6bb0c8f,test
4422,TOX5671,C=CC(C)=O,0.0,valid,C=CC(C)=O,C=CC(C)=O,__ACYCLIC__,0,,included_representative,M_90879436de220b53,train
4423,TOX2958,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,,valid,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,c1ccc(CCCNCCc2ccccc2)cc1,0,,missing_label,,
4424,TOX2959,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-],0.0,valid,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O,__ACYCLIC__,0,,included_representative,M_a409247b38b29646,train
4425,TOX25899,CCCCCCOc1ccccc1C(N)=O,1.0,valid,CCCCCCOc1ccccc1C(N)=O,CCCCCCOc1ccccc1C(N)=O,c1ccccc1,0,,included_representative,M_e518b966af1d9da8,train
4426,TOX25898,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,1.0,valid,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,O=S(=O)(Nc1ccccc1)c1ccccc1,0,,included_representative,M_da6ae5fe9b42cc96,train
4427,TOX25895,CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)[O-])[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C,1.0,valid,CCC(C(=O)C(C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)O)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C,CCC(C(=O)C(C)C(O)C(C)CCc1ccc(C)c(O)c1C(=O)O)C1OC(CC)(C2CCC(O)(CC)C(C)O2)CC1C,O=C(CCCCCc1ccccc1)CC1CCC(C2CCCCO2)O1,0,,included_representative,M_7f4aa33b0f45bc71,calibration
4428,TOX25897,O=C1C(O)=C(O)C(=O)C(O)=C1O,0.0,valid,O=C1C(O)=C(O)C(=O)C(O)=C1O,O=C1C(O)=C(O)C(=O)C(O)=C1O,O=C1C=CC(=O)C=C1,0,,included_representative,M_be64dd2a711546b3,calibration
4429,TOX25896,CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,,valid,CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,CCCC(=O)OC1(C(=O)CO)CCC2C3CC=C4CC(=O)CCC4(C)C3C(O)CC21C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,missing_label,,
4430,TOX25891,CC(N)CCCC(C)(C)O,0.0,valid,CC(N)CCCC(C)(C)O,CC(N)CCCC(C)(C)O,__ACYCLIC__,0,,included_representative,M_4107fed2c7135a9d,train
4431,TOX25890,CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,0.0,valid,CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,CCc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,,included_representative,M_4e328596c8cf757e,test
4432,TOX25892,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,0.0,valid,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O,O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12,0,,included_representative,M_b48393aee1b705ac,test
4433,TOX2480,CCc1cccc(O)c1,0.0,valid,CCc1cccc(O)c1,CCc1cccc(O)c1,c1ccccc1,0,,included_representative,M_40f8d3ff8f5753a3,train
4434,TOX16684,O=C(c1ccccc1)c1ccc(O)cc1,1.0,valid,O=C(c1ccccc1)c1ccc(O)cc1,O=C(c1ccccc1)c1ccc(O)cc1,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_f4fc0bb29e3c96fa,test
4435,TOX2485,Oc1ccc(C(=C(Cl)Cl)c2ccc(O)cc2)cc1,1.0,valid,Oc1ccc(C(=C(Cl)Cl)c2ccc(O)cc2)cc1,Oc1ccc(C(=C(Cl)Cl)c2ccc(O)cc2)cc1,C=C(c1ccccc1)c1ccccc1,0,,included_representative,M_0d73e704c619b17b,calibration
4436,TOX2489,O=C(O)/C=C/c1ccccc1,0.0,valid,O=C(O)/C=C/c1ccccc1,O=C(O)C=Cc1ccccc1,c1ccccc1,0,,included_representative,M_27f10337b2d48b94,train
4437,TOX20554,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,0.0,valid,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,O=C(NCCN1CCOCC1)c1ccccc1,0,,included_representative,M_5eabb2a691c98c05,test
4438,TOX26241,CCCCCCCCCCCCOCCCN,0.0,valid,CCCCCCCCCCCCOCCCN,CCCCCCCCCCCCOCCCN,__ACYCLIC__,0,,included_representative,M_9f45431cced352b6,train
4439,TOX25492,CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O,0.0,valid,CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O,CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O,c1ccccc1,0,,included_representative,M_50311932283a5d06,train
4440,TOX26240,COc1ccc(C(=O)CCC(=O)O)c2ccccc12,0.0,valid,COc1ccc(C(=O)CCC(=O)O)c2ccccc12,COc1ccc(C(=O)CCC(=O)O)c2ccccc12,c1ccc2ccccc2c1,0,,included_representative,M_4f17b05637c23029,test
4441,TOX28913,O=C(OCCO)c1ccccc1O,0.0,valid,O=C(OCCO)c1ccccc1O,O=C(OCCO)c1ccccc1O,c1ccccc1,0,,included_representative,M_31265dd1c445bab4,train
4442,TOX28912,O=C([O-])CC(S[Au])C(=O)[O-],0.0,valid,O=C(O)CC(S)C(=O)O,O=C(O)CC(S)C(=O)O,__ACYCLIC__,1,,included_representative,M_cc663b3764c00cb5,train
4443,TOX28911,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C,,valid,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C,CCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C,c1ccc2c(c1)CCC1C2CCC2CCCC21,0,,missing_label,,
4444,TOX28910,O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O,,valid,O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O,O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O,c1ccc2c(Cc3cccc4ccccc34)cccc2c1,0,,missing_label,,
4445,TOX28917,CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1,0.0,valid,CCOc1ccc(CC2NC(=O)CCSSCC(C(=O)N3CCCC3C(=O)NC(CCCN)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C([C@@H](C)O)NC(=O)C([C@@H](C)CC)NC2=O)cc1,CCOc1ccc(CC2NC(=O)CCSSCC(C(=O)N3CCCC3C(=O)NC(CCCN)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(C(C)O)NC(=O)C(C(C)CC)NC2=O)cc1,O=C1CNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)CCSSCC(C(=O)N2CCCC2)NC(=O)CN1,0,,included_representative,M_0f561635b7e9cad5,train
4446,TOX28919,CCCC1([C@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC)CCC1,,valid,CCCC1([C@H](O)C/C=C/[C@@H]2C(CCCCCCC(=O)OC)C(=O)C[C@H]2O)CCC1,CCCC1(C(O)CC=CC2C(O)CC(=O)C2CCCCCCC(=O)OC)CCC1,O=C1CCC(C=CCCC2CCC2)C1,0,,missing_label,,
4447,TOX28918,CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,0.0,valid,CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O,CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCC(=O)NCCc1ccccc1,0,,included_representative,M_b1e5c5f87f63970e,calibration
4448,TOX26244,O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1,,valid,O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1,O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1,O=C1c2ccccc2C(=O)C1c1ccccc1,0,,missing_label,,
4449,TOX25094,C1CNCCN1.C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
4450,TOX2659,CN1[C@H]2CC[C@@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2,0.0,valid,CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2,CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2,c1ccc(C(OC2CC3CCC(C2)N3)c2ccccc2)cc1,0,,included_representative,M_543ebf054932ec2d,calibration
4451,TOX25091,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,1.0,valid,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,c1ccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1,0,,included_representative,M_2e78e4da99bd69d9,train
4452,TOX25090,OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1,,valid,OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1,OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1,c1ccc(C(CCN2CCCCC2)c2ccccc2)cc1,0,,missing_label,,
4453,TOX25093,O=C(O)CCc1nc2ccccc2[nH]1,0.0,valid,O=C(O)CCc1nc2ccccc2[nH]1,O=C(O)CCc1nc2ccccc2[nH]1,c1ccc2[nH]cnc2c1,0,,included_representative,M_4512a4e575992453,calibration
4454,TOX26714,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,0.0,valid,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,O=c1cc[nH]c2cc(N3CCNCC3)ccc12,0,,included_representative,M_072abd367d2800e1,calibration
4455,TOX1482,CC(C)=O,,valid,CC(C)=O,CC(C)=O,__ACYCLIC__,0,,missing_label,,
4456,TOX3533,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,0.0,valid,NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1,NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1,O=C1CCC(C(=O)NC(Cc2c[nH]cn2)C(=O)N2CCCC2)N1,0,,included_representative,M_7d1740efe11bdb03,calibration
4457,TOX3532,C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O,1.0,valid,C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O,CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C(O)C(O)C1O,O=c1ccc(C2CCC3C2CCC2C4CCC(OC5CCCCO5)C=C4CCC23)co1,0,,included_representative,M_e0c07ea4d055ff18,test
4458,TOX3536,CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0.0,valid,CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,0,,included_representative,M_a4d3056923b33309,train
4459,TOX1027,O=NN(CCO)CCO,0.0,valid,O=NN(CCO)CCO,O=NN(CCO)CCO,__ACYCLIC__,0,,included_representative,M_e95d4293f7d53ed1,train
4460,TOX1026,CCCCN(CCCC)N=O,0.0,valid,CCCCN(CCCC)N=O,CCCCN(CCCC)N=O,__ACYCLIC__,0,,included_representative,M_da2ee699dc10dec3,train
4461,TOX1757,C#CC1(O)CCCCC1,0.0,valid,C#CC1(O)CCCCC1,C#CC1(O)CCCCC1,C1CCCCC1,0,,included_representative,M_8a3304e9cff110d2,calibration
4462,TOX4504,Nc1cccc2c(O)nnc(O)c12,0.0,valid,Nc1cccc2c(=O)[nH][nH]c(=O)c12,Nc1cccc2c(=O)[nH][nH]c(=O)c12,O=c1[nH][nH]c(=O)c2ccccc12,0,,included_representative,M_6970ea7757ae5ecd,train
4463,TOX1751,OCC(F)(F)F,,valid,OCC(F)(F)F,OCC(F)(F)F,__ACYCLIC__,0,,missing_label,,
4464,TOX1022,CC(=O)CN(CC(C)=O)N=O,0.0,valid,CC(=O)CN(CC(C)=O)N=O,CC(=O)CN(CC(C)=O)N=O,__ACYCLIC__,0,,included_representative,M_b5bc3c2f7ca3b2ee,train
4465,TOX4501,Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O,,valid,Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O,Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O,c1ccc(-c2nc3ccccc3s2)cc1,0,,missing_label,,
4466,TOX1752,CC(=O)C(C)(C)C,0.0,valid,CC(=O)C(C)(C)C,CC(=O)C(C)(C)C,__ACYCLIC__,0,,included_representative,M_3abe1a990aa4b599,train
4467,TOX21851,CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1,1.0,valid,CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1,CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1,c1ccccc1,0,,included_representative,M_f2ea1a61be3e7a75,train
4468,TOX1759,CC(C)CO,0.0,valid,CC(C)CO,CC(C)CO,__ACYCLIC__,0,,included_representative,M_ad2e64dffedc6a11,train
4469,TOX1758,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,0.0,valid,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,__ACYCLIC__,0,,included_representative,M_05c07e7782df764d,train
4470,TOX4509,Nc1nc(CC(=O)O)cs1,0.0,valid,Nc1nc(CC(=O)O)cs1,Nc1nc(CC(=O)O)cs1,c1cscn1,0,,included_representative,M_2a8bc36cbb493a87,train
4471,TOX4508,Nc1nccs1,,valid,Nc1nccs1,Nc1nccs1,c1cscn1,0,,missing_label,,
4472,TOX2227,CN(C)CCCCl,0.0,valid,CN(C)CCCCl,CN(C)CCCCl,__ACYCLIC__,0,,included_representative,M_16d75f66e86c4481,train
4473,TOX2220,Oc1cc(Cl)c(Cl)c(Cl)c1Cl,1.0,valid,Oc1cc(Cl)c(Cl)c(Cl)c1Cl,Oc1cc(Cl)c(Cl)c(Cl)c1Cl,c1ccccc1,0,,included_representative,M_18dfbeebe58608ac,train
4474,TOX22002,Nc1ccc(C(=O)OCC(O)CO)cc1,,valid,Nc1ccc(C(=O)OCC(O)CO)cc1,Nc1ccc(C(=O)OCC(O)CO)cc1,c1ccccc1,0,,missing_label,,
4475,TOX28811,COc1cc(C[C@H](C)N)c(OC)cc1C,,valid,COc1cc(C[C@H](C)N)c(OC)cc1C,COc1cc(CC(C)N)c(OC)cc1C,c1ccccc1,0,,missing_label,M_90cfccacbae89aeb,train
4476,TOX15708,Cc1cc(OCCOCC[N+](C)(C)Cc2ccccc2)ccc1C(C)(C)CC(C)(C)C,1.0,valid,Cc1cc(OCCOCC[N+](C)(C)Cc2ccccc2)ccc1C(C)(C)CC(C)(C)C,Cc1cc(OCCOCC[N+](C)(C)Cc2ccccc2)ccc1C(C)(C)CC(C)(C)C,c1ccc(C[NH2+]CCOCCOc2ccccc2)cc1,0,,included_representative,M_28c3efa414f89223,train
4477,TOX21178,[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)[O-])C1=O,,valid,[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)O)C1=O,[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)O)C1=O,[N+]=C1C=Cc2ccccc2C1=O,0,,missing_label,,
4478,TOX24414,Nc1cc(C(=O)O)ccc1Cl,0.0,valid,Nc1cc(C(=O)O)ccc1Cl,Nc1cc(C(=O)O)ccc1Cl,c1ccccc1,0,,included_representative,M_38f3ba14471f59bb,train
4479,TOX3286,COc1ccccc1OCC(O)COC(N)=O,0.0,valid,COc1ccccc1OCC(O)COC(N)=O,COc1ccccc1OCC(O)COC(N)=O,c1ccccc1,0,,included_representative,M_5219c568bbfa8821,train
4480,TOX3281,CC(=O)N=c1sc(S(N)(=O)=O)nn1C,0.0,valid,CC(=O)N=c1sc(S(N)(=O)=O)nn1C,CC(=O)N=c1sc(S(N)(=O)=O)nn1C,N=c1[nH]ncs1,0,,included_representative,M_d3d6eae8c36d171e,train
4481,TOX3280,CCC1(CC)C(=O)NC(=O)N(C)C1=O,0.0,valid,CCC1(CC)C(=O)NC(=O)N(C)C1=O,CCC1(CC)C(=O)NC(=O)N(C)C1=O,O=C1CC(=O)NC(=O)N1,0,,included_representative,M_aae441076017776b,calibration
4482,TOX3283,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,0.0,valid,CC[C@@H](CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,CCC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,C1=C2c3cccc4[nH]cc(c34)CC2NCC1,0,,included_representative,M_86da336d41113025,test
4483,TOX24411,CN1C(C)(C)CC(O)CC1(C)C,0.0,valid,CN1C(C)(C)CC(O)CC1(C)C,CN1C(C)(C)CC(O)CC1(C)C,C1CCNCC1,0,,included_representative,M_4459af535161c384,test
4484,TOX12309,CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl,0.0,valid,CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl,CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_46dd9cd64c12d9b5,train
4485,TOX12303,CCCC/C=C\CCCCCCCCCC=O,0.0,valid,CCCC/C=C\CCCCCCCCCC=O,CCCCC=CCCCCCCCCCC=O,__ACYCLIC__,0,,included_representative,M_78b1ad6667759d86,train
4486,TOX15305,CCCC/C=C/CCCCO,,valid,CCCC/C=C/CCCCO,CCCCC=CCCCCO,__ACYCLIC__,0,,missing_label,,
4487,TOX128,CCC1(CC)C(=O)N=C([O-])NC1=O,0.0,valid,CCC1(CC)C(=O)NC(=O)NC1=O,CCC1(CC)C(=O)NC(=O)NC1=O,O=C1CC(=O)NC(=O)N1,0,,consistent_duplicate_collapsed,M_ad87086efc8e887e,calibration
4488,TOX129,O=C1CC(=O)NC(=O)N1,,valid,O=c1cc(O)[nH]c(=O)[nH]1,O=c1cc(O)[nH]c(=O)[nH]1,O=c1cc[nH]c(=O)[nH]1,0,,missing_label,,
4489,TOX122,COP(=S)(OC)SCn1nnc2ccccc2c1=O,0.0,valid,COP(=S)(OC)SCn1nnc2ccccc2c1=O,COP(=S)(OC)SCn1nnc2ccccc2c1=O,O=c1[nH]nnc2ccccc12,0,,included_representative,M_e365421f0376b6a2,test
4490,TOX123,c1ccc(N=Nc2ccccc2)cc1,0.0,valid,c1ccc(N=Nc2ccccc2)cc1,c1ccc(N=Nc2ccccc2)cc1,c1ccc(N=Nc2ccccc2)cc1,0,,included_representative,M_782452139c6e50ec,test
4491,TOX120,CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1,,valid,CC1=NC(=N)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OC(C)C,CC1=NC(=N)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OC(C)C,N=C1N=CCC(c2ccccc2)C1C(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1,0,,missing_label,,
4492,TOX121,[N-]=[N+]=[N-],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
4493,TOX127,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,0.0,valid,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,,included_representative,M_b886c0a7b5e5cf62,test
4494,TOX21188,C/C(=C\c1ccccc1)[N+](=O)[O-],1.0,valid,C/C(=C\c1ccccc1)[N+](=O)[O-],CC(=Cc1ccccc1)[N+](=O)[O-],c1ccccc1,0,,included_representative,M_0926443ef617a2ca,train
4495,TOX24354,CCCCN(CCO)CCO,0.0,valid,CCCCN(CCO)CCO,CCCCN(CCO)CCO,__ACYCLIC__,0,,included_representative,M_539cbdc1843c13c2,train
4496,TOX21185,N#CCc1ccc(Cl)cc1Cl,0.0,valid,N#CCc1ccc(Cl)cc1Cl,N#CCc1ccc(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_17653827200fa5c2,train
4497,TOX21184,C=C1CC[C@H]2C[C@@H]1C2(C)C,,valid,C=C1CC[C@H]2C[C@@H]1C2(C)C,C=C1CCC2CC1C2(C)C,C=C1CCC2CC1C2,0,,missing_label,M_b6dbd4e9871e29db,train
4498,TOX24353,CCOC(=O)Cc1ccccc1,0.0,valid,CCOC(=O)Cc1ccccc1,CCOC(=O)Cc1ccccc1,c1ccccc1,0,,included_representative,M_0ddecbd0bfbd93de,train
4499,TOX21547,Cc1cc(O)c(C(C)C)cc1Cl,1.0,valid,Cc1cc(O)c(C(C)C)cc1Cl,Cc1cc(O)c(C(C)C)cc1Cl,c1ccccc1,0,,included_representative,M_c2c0df9e89b8a7d3,train
4500,TOX21545,O=c1[nH]c2ccc(Cl)cc2o1,0.0,valid,O=c1[nH]c2ccc(Cl)cc2o1,O=c1[nH]c2ccc(Cl)cc2o1,O=c1[nH]c2ccccc2o1,0,,included_representative,M_22be0f43960a34c6,test
4501,TOX28671,CC1CC(=O)NN=C1c1ccc(NCC(C)(C)NCC(O)COc2cc(Cl)ccc2C#N)cc1,,valid,CC1CC(=O)NN=C1c1ccc(NCC(C)(C)NCC(O)COc2cc(Cl)ccc2C#N)cc1,CC1CC(=O)NN=C1c1ccc(NCC(C)(C)NCC(O)COc2cc(Cl)ccc2C#N)cc1,O=C1CCC(c2ccc(NCCNCCCOc3ccccc3)cc2)=NN1,0,,missing_label,,
4502,TOX21541,CC(C)CCC(=O)CCC(C)C,0.0,valid,CC(C)CCC(=O)CCC(C)C,CC(C)CCC(=O)CCC(C)C,__ACYCLIC__,0,,included_representative,M_d06390cfc35f7375,train
4503,TOX5873,O=C(O)COc1ccccc1,0.0,valid,O=C(O)COc1ccccc1,O=C(O)COc1ccccc1,c1ccccc1,0,,included_representative,M_b6723bd9c5f60d19,train
4504,TOX29392,c1ccc2nccnc2c1,0.0,valid,c1ccc2nccnc2c1,c1ccc2nccnc2c1,c1ccc2nccnc2c1,0,,included_representative,M_b7224916c5d8f3c2,test
4505,TOX29393,O=C1CCN(c2ccccc2)N1,0.0,valid,O=C1CCN(c2ccccc2)N1,O=C1CCN(c2ccccc2)N1,O=C1CCN(c2ccccc2)N1,0,,included_representative,M_53a8199aaee4e126,train
4506,TOX29390,CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O,1.0,valid,C=C(C)C=Cc1c(O)c(O)c2ccccc2c1O,C=C(C)C=Cc1c(O)c(O)c2ccccc2c1O,c1ccc2ccccc2c1,0,,included_representative,M_9098375a1d2ae5c0,test
4507,TOX29391,O=C1c2ccccc2Cc2ccccc21,1.0,valid,O=C1c2ccccc2Cc2ccccc21,O=C1c2ccccc2Cc2ccccc21,O=C1c2ccccc2Cc2ccccc21,0,,included_representative,M_30aeb0d583a4b9b8,train
4508,TOX25699,C#CCOc1ccc2c(C)cc(=O)oc2c1,0.0,valid,C#CCOc1ccc2c(C)cc(=O)oc2c1,C#CCOc1ccc2c(C)cc(=O)oc2c1,O=c1ccc2ccccc2o1,0,,included_representative,M_f6737fcbc86bb922,test
4509,TOX26891,Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br,0.0,valid,Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br,Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br,c1ccccc1,0,,included_representative,M_522b223039d733fc,train
4510,TOX17750,CC/C=C\CCOC(=O)c1ccccc1O,0.0,valid,CC/C=C\CCOC(=O)c1ccccc1O,CCC=CCCOC(=O)c1ccccc1O,c1ccccc1,0,,included_representative,M_82d2fe6f764dcf4f,train
4511,TOX6837,CC(=O)OCC(C)C,0.0,valid,CC(=O)OCC(C)C,CC(=O)OCC(C)C,__ACYCLIC__,0,,included_representative,M_3c55cf5b66001c82,train
4512,TOX6830,CC(C)(O)CCC(C)(C)O,0.0,valid,CC(C)(O)CCC(C)(C)O,CC(C)(O)CCC(C)(C)O,__ACYCLIC__,0,,included_representative,M_291b3eeacfce5f2c,train
4513,TOX6838,CCCCCCCCCCCCCC(=O)OC(C)C,0.0,valid,CCCCCCCCCCCCCC(=O)OC(C)C,CCCCCCCCCCCCCC(=O)OC(C)C,__ACYCLIC__,0,,included_representative,M_b50ec532dcd59609,train
4514,TOX16105,CC(=O)OC1CCCCC1C(C)(C)C,0.0,valid,CC(=O)OC1CCCCC1C(C)(C)C,CC(=O)OC1CCCCC1C(C)(C)C,C1CCCCC1,0,,included_representative,M_930c0817a9f576af,calibration
4515,TOX3201,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,1.0,valid,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,O=C(Nc1ccccc1)c1cnoc1,0,,included_representative,M_d398c4893b3a70ad,train
4516,TOX3200,Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,0.0,valid,Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1,Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1,c1ccc(C[SH+]c2nc3ccccc3[nH]2)nc1,0,,included_representative,M_afb64d4dd3d69b6a,calibration
4517,TOX26700,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,0.0,valid,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,C1CCC2C(C1)CCC1C3CCCC3CCC21,0,,included_representative,M_b947747a5609bcfe,train
4518,TOX26701,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,0.0,valid,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O,O=C1CCC23CCCCCC(CCC2)C13,0,,included_representative,M_f9fbd1ad19e87f14,calibration
4519,TOX26702,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,0.0,valid,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CSC12)c1csc(N)n1,N=C(C(=O)NC1C(=O)N2C=C(CSC(=O)c3ccco3)CSC12)c1cscn1,0,,included_representative,M_cff0c8d4372f02c1,train
4520,TOX26705,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,,valid,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,__ACYCLIC__,0,,missing_label,,
4521,TOX26706,NC(=O)N[C@@H](CCC(=O)O)C(=O)O,0.0,valid,NC(=O)NC(CCC(=O)O)C(=O)O,NC(=O)NC(CCC(=O)O)C(=O)O,__ACYCLIC__,0,,included_representative,M_8c4f82ab5d4d1502,train
4522,TOX26259,O=C1CC[C@@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)N1,0.0,valid,O=C1CCC(C(=O)N[C@H]2C[C@@H]2c2ccccc2)N1,O=C1CCC(C(=O)NC2CC2c2ccccc2)N1,O=C1CCC(C(=O)NC2CC2c2ccccc2)N1,0,,included_representative,M_c5b7f3881949452b,train
4523,TOX26256,CC(=O)Nc1ccc(OC(C)=O)cc1,0.0,valid,CC(=O)Nc1ccc(OC(C)=O)cc1,CC(=O)Nc1ccc(OC(C)=O)cc1,c1ccccc1,0,,included_representative,M_4ea8a84eba349dce,train
4524,TOX26709,CC1CCCCN1CCCOC(=O)c1ccccc1,0.0,valid,CC1CCCCN1CCCOC(=O)c1ccccc1,CC1CCCCN1CCCOC(=O)c1ccccc1,O=C(OCCCN1CCCCC1)c1ccccc1,0,,included_representative,M_ec6981c2500d0a31,calibration
4525,TOX26254,O=C1C(=Cc2cccs2)CCCC1=Cc1cccs1,,valid,O=C1C(=Cc2cccs2)CCCC1=Cc1cccs1,O=C1C(=Cc2cccs2)CCCC1=Cc1cccs1,O=C1C(=Cc2cccs2)CCCC1=Cc1cccs1,0,,missing_label,,
4526,TOX26255,C(=Cc1ccncc1)c1ccccc1,1.0,valid,C(=Cc1ccncc1)c1ccccc1,C(=Cc1ccncc1)c1ccccc1,C(=Cc1ccncc1)c1ccccc1,0,,included_representative,M_ba8be2773fe52e01,train
4527,TOX26252,c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1,,valid,c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1,c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1,c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1,0,,missing_label,,
4528,TOX26253,CNC(=O)Oc1ccccc1C(=O)Nc1ccccc1,1.0,valid,CNC(=O)Oc1ccccc1C(=O)Nc1ccccc1,CNC(=O)Oc1ccccc1C(=O)Nc1ccccc1,O=C(Nc1ccccc1)c1ccccc1,0,,included_representative,M_9f4ea2ee96ba096a,test
4529,TOX26250,CCOC(=O)c1cc(-c2ccccc2)nc2ccc(C)cc12,,valid,CCOC(=O)c1cc(-c2ccccc2)nc2ccc(C)cc12,CCOC(=O)c1cc(-c2ccccc2)nc2ccc(C)cc12,c1ccc(-c2ccc3ccccc3n2)cc1,0,,missing_label,,
4530,TOX26251,OCC1(CO)COC(C(Cl)(Cl)Cl)OC1,0.0,valid,OCC1(CO)COC(C(Cl)(Cl)Cl)OC1,OCC1(CO)COC(C(Cl)(Cl)Cl)OC1,C1COCOC1,0,,included_representative,M_f49924a264032588,test
4531,TOX22011,CCCCCCCCCCCC(=O)N(C)CC(=O)O,0.0,valid,CCCCCCCCCCCC(=O)N(C)CC(=O)O,CCCCCCCCCCCC(=O)N(C)CC(=O)O,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_abf8e71a0cb31de5,train
4532,TOX22014,ON=CC=NO,0.0,valid,ON=CC=NO,ON=CC=NO,__ACYCLIC__,0,,included_representative,M_195b0696c71c41fa,train
4533,TOX22019,CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O,,valid,CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O,CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O,c1ccc(Oc2ccccn2)cc1,0,,missing_label,,
4534,TOX27255,CC(C)c1cccc(C(C)C)c1NC(=O)[N-]S(=O)(=O)c1cc(C(C)(C)O)co1,,valid,CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)co1,CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)co1,O=C(Nc1ccccc1)NS(=O)(=O)c1ccco1,0,,missing_label,,
4535,TOX27254,CCOc1ccc2[nH]cc(C(=O)NCc3ccccc3)c(=O)c2n1,1.0,valid,CCOc1ccc2[nH]cc(C(=O)NCc3ccccc3)c(=O)c2n1,CCOc1ccc2[nH]cc(C(=O)NCc3ccccc3)c(=O)c2n1,O=C(NCc1ccccc1)c1c[nH]c2cccnc2c1=O,0,,included_representative,M_de53b5d841efafc1,test
4536,TOX27257,c1ccc(C(O[C@@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1,,valid,c1ccc(C(O[C@@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1,c1ccc(C(OC2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1,c1ccc(C(OC2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1,0,,missing_label,,
4537,TOX27251,COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1,,valid,COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1,COc1ccc(OC(F)(F)F)cc1CNC1CCCNC1c1ccccc1,c1ccc(CNC2CCCNC2c2ccccc2)cc1,0,,missing_label,,
4538,TOX27253,CCc1nn(C2CCCCC2)c2cc([C@]3(C#N)CC[C@@H](C(=O)O)CC3)ccc12,,valid,CCc1nn(C2CCCCC2)c2cc(C3(C#N)CCC(C(=O)O)CC3)ccc12,CCc1nn(C2CCCCC2)c2cc(C3(C#N)CCC(C(=O)O)CC3)ccc12,c1cc2cnn(C3CCCCC3)c2cc1C1CCCCC1,0,,missing_label,,
4539,TOX27252,O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1C[C@H](O)[C@H](O)C1)c1cc2cc(Cl)ccc2[nH]1,,valid,O=C(NC(Cc1ccccc1)C(O)C(=O)N1C[C@@H](O)[C@@H](O)C1)c1cc2cc(Cl)ccc2[nH]1,O=C(NC(Cc1ccccc1)C(O)C(=O)N1CC(O)C(O)C1)c1cc2cc(Cl)ccc2[nH]1,O=C(NC(CC(=O)N1CCCC1)Cc1ccccc1)c1cc2ccccc2[nH]1,0,,missing_label,,
4540,TOX27259,Clc1cc(Cl)c2c(c1)N=C1CCCCCN1C2,,valid,Clc1cc(Cl)c2c(c1)N=C1CCCCCN1C2,Clc1cc(Cl)c2c(c1)N=C1CCCCCN1C2,c1ccc2c(c1)CN1CCCCCC1=N2,0,,missing_label,,
4541,TOX27258,CN(C(=O)Cc1cccc2occc12)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1,0.0,valid,CN(C(=O)Cc1cccc2occc12)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1,CN(C(=O)Cc1cccc2occc12)C1CCC2(CCCO2)CC1N1CCCC1,O=C(Cc1cccc2occc12)NC1CCC2(CCCO2)CC1N1CCCC1,0,,included_representative,M_9f37f833db779728,test
4542,TOX27899,CCCCCCCCCCCCCCCCn1cc[n+](C)c1,,valid,CCCCCCCCCCCCCCCCn1cc[n+](C)c1,CCCCCCCCCCCCCCCCn1cc[n+](C)c1,c1c[nH+]c[nH]1,0,,missing_label,M_9eeb33ff8973aba6,test
4543,TOX20707,CCCCCc1ccc(N)cc1,0.0,valid,CCCCCc1ccc(N)cc1,CCCCCc1ccc(N)cc1,c1ccccc1,0,,included_representative,M_4f763947b136feb8,train
4544,TOX20705,O=C(O)c1cc(-c2ccccc2)nc2ccccc12,0.0,valid,O=C(O)c1cc(-c2ccccc2)nc2ccccc12,O=C(O)c1cc(-c2ccccc2)nc2ccccc12,c1ccc(-c2ccc3ccccc3n2)cc1,0,,included_representative,M_a7301a22f6e9a23b,calibration
4545,TOX20702,Cc1ccc(Cl)cc1Cl,0.0,valid,Cc1ccc(Cl)cc1Cl,Cc1ccc(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_20b0688b5100af7f,train
4546,TOX20703,CC(C)(C)c1ccc(C(=O)O)cc1,0.0,valid,CC(C)(C)c1ccc(C(=O)O)cc1,CC(C)(C)c1ccc(C(=O)O)cc1,c1ccccc1,0,,included_representative,M_bba74c38626cfccc,train
4547,TOX20700,CO[Si](OC)(OC)c1ccccc1,0.0,valid,CO[Si](OC)(OC)c1ccccc1,CO[Si](OC)(OC)c1ccccc1,c1ccccc1,0,,included_representative,M_2deb43adabdf36e2,train
4548,TOX20701,CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC,,valid,CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC,CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC,__ACYCLIC__,0,,missing_label,,
4549,TOX20708,CCCCCCc1ccc(N)cc1,,valid,CCCCCCc1ccc(N)cc1,CCCCCCc1ccc(N)cc1,c1ccccc1,0,,missing_label,,
4550,TOX4081,O=C(O)C1C2CCC(O2)C1C(=O)O,0.0,valid,O=C(O)C1C2CCC(O2)C1C(=O)O,O=C(O)C1C2CCC(O2)C1C(=O)O,C1CC2CCC1O2,0,,included_representative,M_61a8fa213974c15c,train
4551,TOX4086,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,,valid,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,__ACYCLIC__,0,,missing_label,,
4552,TOX4087,CCOCCO,0.0,valid,CCOCCO,CCOCCO,__ACYCLIC__,0,,included_representative,M_6f2723925ee808cd,train
4553,TOX4085,O=P(O)(O)CCCl,0.0,valid,O=P(O)(O)CCCl,O=P(O)(O)CCCl,__ACYCLIC__,0,,included_representative,M_61ed3c316fd6afb6,train
4554,TOX1411,O=P(OCCCl)(OCCCl)OCCCl,0.0,valid,O=P(OCCCl)(OCCCl)OCCCl,O=P(OCCCl)(OCCCl)OCCCl,__ACYCLIC__,0,,included_representative,M_5d66c8a4e5a17944,train
4555,TOX1414,CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC,0.0,valid,CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC,CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC,__ACYCLIC__,0,,included_representative,M_8fbf0cfb4a436756,train
4556,TOX10428,O=Cc1ccc(CO)o1,0.0,valid,O=Cc1ccc(CO)o1,O=Cc1ccc(CO)o1,c1ccoc1,0,,included_representative,M_96226ba065521a24,calibration
4557,TOX10423,O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12,,valid,O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12,O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12,O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12,0,,missing_label,,
4558,TOX1562,N#CC(Cl)Cl,0.0,valid,N#CC(Cl)Cl,N#CC(Cl)Cl,__ACYCLIC__,0,,included_representative,M_874e50eba4598358,train
4559,TOX1563,Oc1cc(O)c(Cl)cc1Cl,1.0,valid,Oc1cc(O)c(Cl)cc1Cl,Oc1cc(O)c(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_d92c52b2256ace9f,train
4560,TOX1561,NC(=O)C(Cl)Cl,0.0,valid,NC(=O)C(Cl)Cl,NC(=O)C(Cl)Cl,__ACYCLIC__,0,,included_representative,M_2629d322a21b87d0,train
4561,TOX1565,CC(Cl)C(C)Cl,,valid,CC(Cl)C(C)Cl,CC(Cl)C(C)Cl,__ACYCLIC__,0,,missing_label,,
4562,TOX24621,C[Si](C)(CCCN)O[Si](C)(C)CCCN,0.0,valid,C[Si](C)(CCCN)O[Si](C)(C)CCCN,C[Si](C)(CCCN)O[Si](C)(C)CCCN,__ACYCLIC__,0,,included_representative,M_da2763cf0195291d,train
4563,TOX24620,COC(=O)c1ccc(C(=O)OC)c(C(=O)OC)c1,0.0,valid,COC(=O)c1ccc(C(=O)OC)c(C(=O)OC)c1,COC(=O)c1ccc(C(=O)OC)c(C(=O)OC)c1,c1ccccc1,0,,included_representative,M_a020ff6fe6020ee3,train
4564,TOX24623,C=CC(=O)OCCCCO,0.0,valid,C=CC(=O)OCCCCO,C=CC(=O)OCCCCO,__ACYCLIC__,0,,included_representative,M_ef0f6f2585fe5726,train
4565,TOX24622,CCOC(=O)/C=C(/C)O[AlH3](OC(C)CC)OC(C)CC,0.0,invalid_smiles,,,,0,,invalid_smiles,,
4566,TOX24625,O=CN(CCO)CCO,0.0,valid,O=CN(CCO)CCO,O=CN(CCO)CCO,__ACYCLIC__,0,,included_representative,M_4f501be8fcbeaa77,train
4567,TOX24624,C=CC(=O)OCCCCCCCC,0.0,valid,C=CC(=O)OCCCCCCCC,C=CC(=O)OCCCCCCCC,__ACYCLIC__,0,,included_representative,M_b6f68a1d30cf15d2,train
4568,TOX24627,On1nnc2ccccc21,0.0,valid,On1nnc2ccccc21,On1nnc2ccccc21,c1ccc2[nH]nnc2c1,0,,included_representative,M_c9957317b1444b67,test
4569,TOX24626,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,0.0,valid,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,O=c1n(CCCN2CCN(c3ccccc3)CC2)nc2ccccn12,0,,included_representative,M_46fa2f04666bc41e,test
4570,TOX28708,O=C(COCCOCCOCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,0.0,valid,O=C(COCCOCCOCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,O=C(COCCOCCOCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,O=C(COCCOCCOCC(=O)Nc1ccccc1)Nc1ccccc1,0,,included_representative,M_f3cf08db4bff496e,test
4571,TOX28709,O=C(O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1,0.0,valid,O=C(O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1,O=C(O)Cc1cccc(-c2cc(CCCCCCc3ccc(OC4OC(CO)C(O)C(O)C4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2OC2OC(CO)C(O)C(O)C2O)c1,c1ccc(-c2cc(CCCCCCc3ccc(OC4CCCCO4)c(-c4ccccc4)c3)ccc2OC2CCCCO2)cc1,0,,included_representative,M_2fd506504f46788f,test
4572,TOX28706,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1,1.0,valid,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1,O=C(Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1)c1ccccc1,0,,included_representative,M_4edcfe107345c26e,train
4573,TOX28707,C[N+]1(CC2COC(c3ccccc3)(c3ccccc3)O2)CCCCC1,0.0,valid,C[N+]1(CC2COC(c3ccccc3)(c3ccccc3)O2)CCCCC1,C[N+]1(CC2COC(c3ccccc3)(c3ccccc3)O2)CCCCC1,c1ccc(C2(c3ccccc3)OCC(C[NH+]3CCCCC3)O2)cc1,0,,included_representative,M_5d3e1a462960cc7e,train
4574,TOX28704,O=C(CCCCCCCCC#CI)Oc1ccccc1,,valid,O=C(CCCCCCCCC#CI)Oc1ccccc1,O=C(CCCCCCCCC#CI)Oc1ccccc1,c1ccccc1,0,,missing_label,,
4575,TOX28705,O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O,0.0,valid,O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O,O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O,c1ccn2ccnc2c1,0,,included_representative,M_e6039cf24ee80ac1,train
4576,TOX28702,O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCCC2,0.0,valid,O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCCC2,O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCCC2,O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCCC2,0,,included_representative,M_2bf2c26a1a2565e7,train
4577,TOX28703,CCCCNc1ccc(C(=O)OCC[NH+](CC)CC)cc1,0.0,valid,CCCCNc1ccc(C(=O)OCCN(CC)CC)cc1,CCCCNc1ccc(C(=O)OCCN(CC)CC)cc1,c1ccccc1,0,,included_representative,M_9d5b2e3a520bd7c4,train
4578,TOX28700,CCOC(=O)c1ncn2c1CN(C)C(=O)c1c(I)cccc1-2,,valid,CCOC(=O)c1ncn2c1CN(C)C(=O)c1c(I)cccc1-2,CCOC(=O)c1ncn2c1CN(C)C(=O)c1c(I)cccc1-2,O=C1NCc2cncn2-c2ccccc21,0,,missing_label,,
4579,TOX28701,Cc1cccc(C)c1N(CCCc1cccnc1)C(=O)C(C)N,0.0,valid,Cc1cccc(C)c1N(CCCc1cccnc1)C(=O)C(C)N,Cc1cccc(C)c1N(CCCc1cccnc1)C(=O)C(C)N,c1ccc(NCCCc2cccnc2)cc1,0,,included_representative,M_966c4756568ce338,calibration
4580,TOX27822,CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1,0.0,valid,CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1,CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1,O=C(CCN1CCCCC1)c1ccccc1,0,,included_representative,M_06db4b6cb0949cb6,calibration
4581,TOX27823,[2H]C([2H])([2H])[C@H](N)Cc1ccccc1.[2H]C([2H])([2H])[C@H](N)Cc1ccccc1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
4582,TOX27820,NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1,0.0,valid,NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1,NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1,O=c1ccn(-c2ccccc2)c2nc(N3CCCC3)ccc12,0,,included_representative,M_8506e13d079f3dec,test
4583,TOX27821,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1,1.0,valid,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1,c1ccc(C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1,0,,included_representative,M_d8f3c16b0bf51376,test
4584,TOX27826,C#CCN[C@@H]1CCc2ccccc21,0.0,valid,C#CCN[C@@H]1CCc2ccccc21,C#CCNC1CCc2ccccc21,c1ccc2c(c1)CCC2,0,,included_representative,M_b2dbfad259954202,calibration
4585,TOX27827,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,0.0,valid,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1,O=c1ncccn1C1CCCO1,0,,included_representative,M_4b79c8bf8462b9e4,test
4586,TOX27824,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,,valid,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,c1ccc(C2=NCc3cncn3-c3ccccc32)cc1,0,,missing_label,,
4587,TOX27825,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,0.0,valid,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5,C1=CC2C3Cc4cccc5c4C2(CCN3)C(C1)O5,0,,included_representative,M_7ad4570e274b253e,calibration
4588,TOX27828,O=C(OCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1,0.0,valid,O=C(OCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1,O=C(OCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1,O=C(OCCN1CCCCC1)C(c1ccccc1)c1ccccc1,0,,included_representative,M_e0f950bf506f4d17,train
4589,TOX27829,CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,,valid,CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1,0,,missing_label,,
4590,TOX6238,CN(C)C,0.0,valid,CN(C)C,CN(C)C,__ACYCLIC__,0,,included_representative,M_fbcca452e2f4ee53,train
4591,TOX6232,CCCC(=O)c1cc(O)c(O)cc1O,,valid,CCCC(=O)c1cc(O)c(O)cc1O,CCCC(=O)c1cc(O)c(O)cc1O,c1ccccc1,0,,missing_label,,
4592,TOX6231,Oc1cccc2cc3cccc(O)c3c(O)c12,1.0,valid,Oc1cccc2cc3cccc(O)c3c(O)c12,Oc1cccc2cc3cccc(O)c3c(O)c12,c1ccc2cc3ccccc3cc2c1,0,,conflicting_identity_labels,,
4593,TOX9910,CC=C(Cl)Cl,0.0,valid,CC=C(Cl)Cl,CC=C(Cl)Cl,__ACYCLIC__,0,,included_representative,M_cb705f74200e48ba,train
4594,TOX6235,O=C(O)c1ccc2c(c1)C(=O)OC2=O,0.0,valid,O=C(O)c1ccc2c(c1)C(=O)OC2=O,O=C(O)c1ccc2c(c1)C(=O)OC2=O,O=C1OC(=O)c2ccccc21,0,,included_representative,M_6752983ad11a4ae2,calibration
4595,TOX3140,CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1,,valid,CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1,CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1,O=C(Cc1ccccc1)OCc1ccccn1,0,,missing_label,,
4596,TOX5023,C1=CC2C3C=CC(C3)C2C1,0.0,valid,C1=CC2C3C=CC(C3)C2C1,C1=CC2C3C=CC(C3)C2C1,C1=CC2C3C=CC(C3)C2C1,0,,included_representative,M_f17354c378e47218,train
4597,TOX5021,O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1,1.0,valid,O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1,O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1,O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1,0,,included_representative,M_eff858d778beecc6,calibration
4598,TOX2035,CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2,0.0,valid,CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2,CC1(C)C2CCC1(C)C(O)C2,C1CC2CCC1C2,0,,consistent_duplicate_collapsed,M_1dd2808bb6bb4b11,calibration
4599,TOX27,C=CC(N)=O,0.0,valid,C=CC(N)=O,C=CC(N)=O,__ACYCLIC__,0,,included_representative,M_70c3bf5054d2b2b9,train
4600,TOX24,C=CC(OCC)OCC,,valid,C=CC(OCC)OCC,C=CC(OCC)OCC,__ACYCLIC__,0,,missing_label,,
4601,TOX22,O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],0.0,valid,O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_9ba2f246b2153c47,train
4602,TOX23,C=CC=O,0.0,valid,C=CC=O,C=CC=O,__ACYCLIC__,0,,included_representative,M_48017807e0fb4f0d,train
4603,TOX20,CC(=O)Nc1ccc(CC(=O)O)cc1,0.0,valid,CC(=O)Nc1ccc(CC(=O)O)cc1,CC(=O)Nc1ccc(CC(=O)O)cc1,c1ccccc1,0,,included_representative,M_bd01d466b4f435e4,train
4604,TOX21,CC(=O)N[C@@H](CS)C(=O)O,0.0,valid,CC(=O)NC(CS)C(=O)O,CC(=O)NC(CS)C(=O)O,__ACYCLIC__,0,,included_representative,M_9d83f29ea1c11509,train
4605,TOX29,C=CC#N,0.0,valid,C=CC#N,C=CC#N,__ACYCLIC__,0,,included_representative,M_656b0c52e9f8a3f5,train
4606,TOX710,c1ccc(NNc2ccccc2)cc1,0.0,valid,c1ccc(NNc2ccccc2)cc1,c1ccc(NNc2ccccc2)cc1,c1ccc(NNc2ccccc2)cc1,0,,included_representative,M_b180139706775343,train
4607,TOX713,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,0.0,valid,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,O=S1(=O)NCNc2ccccc21,0,,included_representative,M_ff4ce74394b03c34,calibration
4608,TOX714,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,0.0,valid,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,0,,included_representative,M_b5c1b2b5d40c9177,test
4609,TOX717,Oc1ccc(OCc2ccccc2)cc1,1.0,valid,Oc1ccc(OCc2ccccc2)cc1,Oc1ccc(OCc2ccccc2)cc1,c1ccc(COc2ccccc2)cc1,0,,included_representative,M_fc1ce0e6f9563286,train
4610,TOX716,Oc1ccc(O)cc1,0.0,valid,Oc1ccc(O)cc1,Oc1ccc(O)cc1,c1ccccc1,0,,included_representative,M_cd6fbb7e874f775d,train
4611,TOX1461,[Zn+2],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
4612,TOX26674,CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,0.0,valid,CCC1=CC(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCCC3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,CCC1=CC(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(Cl)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC,O=C1C=CCCCCCC2CCCC(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C=CC2CCCCC2)CCC1,0,,included_representative,M_96280a59be910e08,train
4613,TOX5264,CCOCCOC(=O)C=Cc1ccc(OC)cc1,,valid,CCOCCOC(=O)C=Cc1ccc(OC)cc1,CCOCCOC(=O)C=Cc1ccc(OC)cc1,c1ccccc1,0,,missing_label,,
4614,TOX12113,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,1.0,valid,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,c1ccc(CCCCn2cncn2)cc1,0,,included_representative,M_7d6deca5e582df4c,calibration
4615,TOX3368,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,1.0,valid,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,c1ccc(Nc2ccccn2)cc1,0,,included_representative,M_f71ebe3cd893022e,calibration
4616,TOX12442,O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1,0.0,valid,O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1,O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1,C1=NCCN1Cc1cccnc1,0,,included_representative,M_d550eeebdfd11ef5,test
4617,TOX25280,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,0.0,valid,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,c1ccc(C(c2ccccc2)C2CCNCC2)cc1,0,,included_representative,M_331058ec8f529438,test
4618,TOX25281,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0.0,valid,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,O=S(=O)(Nc1nccs1)c1ccccc1,0,,included_representative,M_4c9c9c8c56999749,train
4619,TOX24752,C=CCOC(=O)/C=C\C(=O)OCC=C,0.0,valid,C=CCOC(=O)/C=C\C(=O)OCC=C,C=CCOC(=O)C=CC(=O)OCC=C,__ACYCLIC__,0,,included_representative,M_57d38138a8f0a251,train
4620,TOX25287,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,0.0,valid,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,O=C(NS(=O)(=O)c1ccccc1)c1ccccc1,0,,included_representative,M_00f57b5a872a792a,test
4621,TOX6640,CC(C)c1cccc(C(C)C)c1,,valid,CC(C)c1cccc(C(C)C)c1,CC(C)c1cccc(C(C)C)c1,c1ccccc1,0,,missing_label,,
4622,TOX6641,O=C(Cl)c1cccc(C(=O)Cl)c1,0.0,valid,O=C(Cl)c1cccc(C(=O)Cl)c1,O=C(Cl)c1cccc(C(=O)Cl)c1,c1ccccc1,0,,included_representative,M_cd35089bdaa37357,train
4623,TOX6647,O=C(O)c1ccc(O)cc1,0.0,valid,O=C(O)c1ccc(O)cc1,O=C(O)c1ccc(O)cc1,c1ccccc1,0,,included_representative,M_35dc40998d8ed5fc,train
4624,TOX6645,Cc1ccc(C(C)C)cc1,0.0,valid,Cc1ccc(C(C)C)cc1,Cc1ccc(C(C)C)cc1,c1ccccc1,0,,included_representative,M_bb7748a94b7d851a,train
4625,TOX26675,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,,valid,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,c1ccc(COc2ccc(Nc3ncnc4ccc(-c5ccco5)cc34)cc2)cc1,0,,missing_label,,
4626,TOX2932,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,,valid,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,c1ccc(-c2ccccc2)cc1,0,,missing_label,,
4627,TOX24759,C[SiH](C)O[Si](C)(C)O[Si](C)(C)O[SiH](C)C,0.0,valid,C[SiH](C)O[Si](C)(C)O[Si](C)(C)O[SiH](C)C,C[SiH](C)O[Si](C)(C)O[Si](C)(C)O[SiH](C)C,__ACYCLIC__,0,,included_representative,M_17334d08abf1d7a4,train
4628,TOX2933,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,1.0,valid,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O,O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1,0,,included_representative,M_fe86ad2a3907938e,train
4629,TOX829,COC(C(=O)O)c1ccccc1,0.0,valid,COC(C(=O)O)c1ccccc1,COC(C(=O)O)c1ccccc1,c1ccccc1,0,,included_representative,M_54678fa8d9638981,train
4630,TOX3815,O=C(O)C(Br)Br,0.0,valid,O=C(O)C(Br)Br,O=C(O)C(Br)Br,__ACYCLIC__,0,,included_representative,M_fa39d7c0aafb64fa,train
4631,TOX827,COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1,1.0,valid,COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1,COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_9c529de7d8a3579c,calibration
4632,TOX826,COc1cccc(O)c1O,0.0,valid,COc1cccc(O)c1O,COc1cccc(O)c1O,c1ccccc1,0,,included_representative,M_42450ec1564bcf6b,train
4633,TOX825,COc1cc2c(cc1N)oc1ccccc12,1.0,valid,COc1cc2c(cc1N)oc1ccccc12,COc1cc2c(cc1N)oc1ccccc12,c1ccc2c(c1)oc1ccccc12,0,,included_representative,M_c904dc74429a6a74,train
4634,TOX822,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,0.0,valid,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,c1ccc(NCc2cnc3ncncc3n2)cc1,0,,included_representative,M_585572f371657c1c,train
4635,TOX820,Cn1cc[nH]c1=S,0.0,valid,Cn1cc[nH]c1=S,Cn1cc[nH]c1=S,S=c1[nH]cc[nH]1,0,,included_representative,M_ad8c170394bb6320,train
4636,TOX13757,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,1.0,valid,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,O=C(Nc1nccs1)c1ccccc1,0,,included_representative,M_568d8466aaefbe99,train
4637,TOX2549,CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,0.0,valid,CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,c1ccccc1,0,,included_representative,M_e4acea44fe6a0ca5,train
4638,TOX17680,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,0.0,valid,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,O=c1cc[nH]c2cc(N3CCNCC3)ccc12,0,,included_representative,M_51a13d1b35ce8429,calibration
4639,TOX4864,CC=CC=O,,valid,CC=CC=O,CC=CC=O,__ACYCLIC__,0,,missing_label,,
4640,TOX2938,CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@@]21C,1.0,valid,CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@]12C,CC1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C,C(C=C1CCCC2CCCC12)=C1CCCCC1,0,,included_representative,M_b24a61b47ead3269,train
4641,TOX4866,CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1,1.0,valid,CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1,CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1,O=C1OC(c2ccccc2)(c2ccccc2)c2ccccc21,0,,included_representative,M_f43ab131d1817ad1,train
4642,TOX4861,Cc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,1.0,valid,Cc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,Cc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,0,,included_representative,M_3f028e281aa5367e,test
4643,TOX4862,Cc1ccccc1OCC1CO1,,valid,Cc1ccccc1OCC1CO1,Cc1ccccc1OCC1CO1,c1ccc(OCC2CO2)cc1,0,,missing_label,,
4644,TOX4869,CC(C)(OO)c1ccccc1,0.0,valid,CC(C)(OO)c1ccccc1,CC(C)(OO)c1ccccc1,c1ccccc1,0,,included_representative,M_a7bb5bc451986ead,train
4645,TOX3071,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,,valid,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,O=C1CN=C(c2ccccc2)c2ccccc2N1,0,,missing_label,,
4646,TOX3076,CC(CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)N(C)C,,valid,CC(CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)N(C)C,CC(CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)N(C)C,c1ccc2c(c1)Nc1ccccc1S2,0,,missing_label,,
4647,TOX3078,O=C([O-])P(=O)([O-])[O-],0.0,valid,O=C(O)P(=O)(O)O,O=C(O)P(=O)(O)O,__ACYCLIC__,0,,included_representative,M_a40f4defb30e0048,train
4648,TOX83,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,0.0,valid,CC1(C)S[C@@H]2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O,CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O,O=C(Cc1ccccc1)NC1C(=O)N2CCSC12,0,,included_representative,M_dc0fe5259b2b79cd,calibration
4649,TOX7518,CCCCO[AlH3](OCCCC)OCCCC,0.0,invalid_smiles,,,,0,,invalid_smiles,,
4650,TOX7513,C=CS(=O)(=O)[O-],0.0,valid,C=CS(=O)(=O)O,C=CS(=O)(=O)O,__ACYCLIC__,0,,included_representative,M_a7381661bfdb3e2f,train
4651,TOX7512,CN(C)CCOCCN(C)C,0.0,valid,CN(C)CCOCCN(C)C,CN(C)CCOCCN(C)C,__ACYCLIC__,0,,included_representative,M_10a91420e161f71e,train
4652,TOX7515,C1=CCC2CC=CC2C1,,valid,C1=CCC2CC=CC2C1,C1=CCC2CC=CC2C1,C1=CCC2CC=CC2C1,0,,missing_label,,
4653,TOX26069,O=C(Oc1cccc2cccnc12)c1ccccc1,,valid,O=C(Oc1cccc2cccnc12)c1ccccc1,O=C(Oc1cccc2cccnc12)c1ccccc1,O=C(Oc1cccc2cccnc12)c1ccccc1,0,,missing_label,,
4654,TOX21280,CC1(C)CC(O)CC(C)(C)N1[O],0.0,valid,CC1(C)CC(O)CC(C)(C)N1[O],CC1(C)CC(O)CC(C)(C)N1[O],C1CCNCC1,0,,included_representative,M_b8c56039a77fb576,test
4655,TOX14844,CC(C)(C#N)Nc1nc(Cl)nc(NC2CC2)n1,0.0,valid,CC(C)(C#N)Nc1nc(Cl)nc(NC2CC2)n1,CC(C)(C#N)Nc1nc(Cl)nc(NC2CC2)n1,c1ncnc(NC2CC2)n1,0,,included_representative,M_539fcfc4df04b5a7,calibration
4656,TOX26061,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,0.0,valid,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1,O=C(NC(CCNS(=O)(=O)c1ccccc1)Cc1ccccc1)OC1CCOC1,0,,included_representative,M_bd05785ebc145bc8,test
4657,TOX26060,CCOc1ccc(C(=O)OCCN(CC)CC)cc1,,valid,CCOc1ccc(C(=O)OCCN(CC)CC)cc1,CCOc1ccc(C(=O)OCCN(CC)CC)cc1,c1ccccc1,0,,missing_label,,
4658,TOX26063,COC(=O)[C@H]1[C@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C,0.0,valid,COC(=O)C1[C@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2C,COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C,O=C(OC1CC2CCC(C1)N2)c1ccccc1,0,,consistent_duplicate_collapsed,M_28d8f13fd716fe7b,train
4659,TOX20295,CCCOC(=O)NCCCN(C)C,0.0,valid,CCCOC(=O)NCCCN(C)C,CCCOC(=O)NCCCN(C)C,__ACYCLIC__,0,,included_representative,M_ce13bab3154fe258,train
4660,TOX26067,C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,0.0,valid,C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,CC12C=CC(=O)C=C1C(F)CC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,0,,included_representative,M_03b9e2ff55c58bca,test
4661,TOX26066,Nc1ccc(C(=O)[O-])c(O)c1,0.0,valid,Nc1ccc(C(=O)O)c(O)c1,Nc1ccc(C(=O)O)c(O)c1,c1ccccc1,0,,included_representative,M_e66aba9ba2f1201e,train
4662,TOX27628,C1CCC(SSC2CCCCC2)CC1,0.0,valid,C1CCC(SSC2CCCCC2)CC1,C1CCC(SSC2CCCCC2)CC1,C1CCC(SSC2CCCCC2)CC1,0,,included_representative,M_d5ff2591f8295a49,train
4663,TOX27629,CCCCCCCCCC(C)C=O,0.0,valid,CCCCCCCCCC(C)C=O,CCCCCCCCCC(C)C=O,__ACYCLIC__,0,,included_representative,M_445e4da686ebd772,train
4664,TOX10162,CC(=O)c1nccs1,0.0,valid,CC(=O)c1nccs1,CC(=O)c1nccs1,c1cscn1,0,,included_representative,M_a174d0b28b55e9db,train
4665,TOX27624,C=CCCCCCCCCC(=O)OCCCC,0.0,valid,C=CCCCCCCCCC(=O)OCCCC,C=CCCCCCCCCC(=O)OCCCC,__ACYCLIC__,0,,included_representative,M_f4d39e5ddbbc1610,train
4666,TOX27622,O=C1CCCCCCCCCCCCCCCO1,0.0,valid,O=C1CCCCCCCCCCCCCCCO1,O=C1CCCCCCCCCCCCCCCO1,O=C1CCCCCCCCCCCCCCCO1,0,,included_representative,M_49c74eb0efaecadf,train
4667,TOX27623,CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC,0.0,valid,CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC,CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC,__ACYCLIC__,0,,included_representative,M_5254313bab090329,train
4668,TOX21759,CCCCCCCCCCCCCCCC[N+](C)(C)CC,1.0,valid,CCCCCCCCCCCCCCCC[N+](C)(C)CC,CCCCCCCCCCCCCCCC[N+](C)(C)CC,__ACYCLIC__,0,,included_representative,M_ea29c43bde3f3841,train
4669,TOX21752,C[C@]12C(=O)OC(=O)[C@@]1(C)C1CCC2O1,1.0,valid,C[C@@]12C(=O)OC(=O)[C@]1(C)C1CCC2O1,CC12C(=O)OC(=O)C1(C)C1CCC2O1,O=C1OC(=O)C2C3CCC(O3)C12,0,,included_representative,M_077bbdb2bfb17f68,train
4670,TOX21756,CCNC(=O)C(C)OC(=O)Nc1ccccc1,0.0,valid,CCNC(=O)C(C)OC(=O)Nc1ccccc1,CCNC(=O)C(C)OC(=O)Nc1ccccc1,c1ccccc1,0,,included_representative,M_5281f6ef38cf6add,train
4671,TOX2601,C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)C=CC=CC=CC=CC=CC=CC=C[C@H](C)[C@@H](O)[C@H]1C)O2,0.0,valid,C[C@@H]1[C@H](O)[C@@H](C)C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)C2C(=O)O,CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,O=C1CCCCCCCCCCCC2CCCC(CC(OC3CCCCO3)C=CC=CC=CC=CC=CC=CC=CCCCCO1)O2,0,,included_representative,M_800d5b74776d19c7,train
4672,TOX26399,NC(=O)C(=O)NN=Cc1ccc([N+](=O)[O-])o1,,valid,NC(=O)C(=O)NN=Cc1ccc([N+](=O)[O-])o1,NC(=O)C(=O)NN=Cc1ccc([N+](=O)[O-])o1,c1ccoc1,0,,missing_label,,
4673,TOX26398,CC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,,valid,CC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,CC(=O)NN=Cc1ccc([N+](=O)[O-])o1,c1ccoc1,0,,missing_label,,
4674,TOX26397,Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1,0.0,valid,Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1,Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1,c1ncc(C[n+]2ccsc2)cn1,0,,included_representative,M_5ad89bb9c3bcab98,test
4675,TOX26396,Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,,valid,Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,O=C(Oc1ccc2c(c1)CCCO2)c1cccnc1,0,,missing_label,,
4676,TOX26395,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1,0.0,valid,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1,O=C(NC1CCCC1)NS(=O)(=O)c1ccccc1,0,,included_representative,M_be311152625242b8,calibration
4677,TOX26394,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1,0.0,valid,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1,O=C(NC1CCCCCCC1)NS(=O)(=O)c1ccccc1,0,,included_representative,M_f0aee7a83e19d05e,train
4678,TOX26392,NC(=S)N/N=C/c1cccnc1,0.0,valid,NC(=S)N/N=C/c1cccnc1,NC(=S)NN=Cc1cccnc1,c1ccncc1,0,,included_representative,M_e853bfc7b73b38d0,train
4679,TOX26391,CC(=O)Nc1ncc([N+](=O)[O-])s1,,valid,CC(=O)Nc1ncc([N+](=O)[O-])s1,CC(=O)Nc1ncc([N+](=O)[O-])s1,c1cscn1,0,,missing_label,,
4680,TOX26390,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,0.0,valid,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,O=S(=O)(Nc1ccncn1)c1ccccc1,0,,included_representative,M_dabb3f41137ed1bb,calibration
4681,TOX13371,OC1CCCC1,0.0,valid,OC1CCCC1,OC1CCCC1,C1CCCC1,0,,included_representative,M_6bb5badfab6ba8d7,test
4682,TOX2858,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,0.0,valid,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)C3C(=O)C[C@@]21C,CC(=O)OCC(=O)C1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3C(=O)CC21C,O=C1CCC2C(=CCC3C4CCCC4CC(=O)C23)C1,0,,included_representative,M_bf18af6dd74499c1,test
4683,TOX2851,CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1,,valid,CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1,c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1S2,0,,missing_label,,
4684,TOX2850,CC(C)(N)Cc1ccccc1Cl,,valid,CC(C)(N)Cc1ccccc1Cl,CC(C)(N)Cc1ccccc1Cl,c1ccccc1,0,,missing_label,,
4685,TOX2857,C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,0.0,valid,C[C@]12CCC(=O)C=C1CC[C@@H]1C2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,O=C1C=C2CCC3C4CCCC4CC(=O)C3C2CC1,0,,included_representative,M_c2cb36a3ddcb0548,train
4686,TOX2855,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,,valid,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2,0,,missing_label,,
4687,TOX2854,O=C1CN2CCOC2(c2ccccc2Cl)c2cc(Cl)ccc2N1,,valid,O=C1CN2CCOC2(c2ccccc2Cl)c2cc(Cl)ccc2N1,O=C1CN2CCOC2(c2ccccc2Cl)c2cc(Cl)ccc2N1,O=C1CN2CCOC2(c2ccccc2)c2ccccc2N1,0,,missing_label,,
4688,TOX6000,O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,1.0,valid,O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,O=C1c2ccccc2C(=O)c2ccccc21,0,,included_representative,M_0ff77a628bfd5ad3,test
4689,TOX6178,O=c1nc([O-])n(Cl)c(=O)n1Cl,0.0,valid,O=c1[nH]c(=O)n(Cl)c(=O)n1Cl,O=c1[nH]c(=O)n(Cl)c(=O)n1Cl,O=c1[nH]c(=O)[nH]c(=O)[nH]1,0,,consistent_duplicate_collapsed,M_d4a73c43e83a7866,test
4690,TOX9762,CCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,1.0,valid,CCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,CCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_cb53e161b51a8de4,test
4691,TOX25871,CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12,0.0,valid,CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12,CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12,c1ccc2c(c1)[nH]c1ccccc12,0,,included_representative,M_1f18bfe434543c1b,train
4692,TOX5610,COC(=O)c1ccc(C=O)cc1,0.0,valid,COC(=O)c1ccc(C=O)cc1,COC(=O)c1ccc(C=O)cc1,c1ccccc1,0,,included_representative,M_bd6841acace61804,train
4693,TOX5611,Cc1ccco1,0.0,valid,Cc1ccco1,Cc1ccco1,c1ccoc1,0,,included_representative,M_35be47f042d874ec,calibration
4694,TOX5612,CC(C#N)CCC#N,0.0,valid,CC(C#N)CCC#N,CC(C#N)CCC#N,__ACYCLIC__,0,,included_representative,M_6614e865a8392a8a,train
4695,TOX25870,CC(=O)N[C@@H](CC(C)C)C(=O)O,0.0,valid,CC(=O)NC(CC(C)C)C(=O)O,CC(=O)NC(CC(C)C)C(=O)O,__ACYCLIC__,0,,included_representative,M_bccf0ceeae93e9a7,train
4696,TOX2934,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,1.0,valid,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O,O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1,0,,included_representative,M_0638e613233765c6,train
4697,TOX2935,NNc1nnc(NN)c2ccccc12,,valid,NNc1nnc(NN)c2ccccc12,NNc1nnc(NN)c2ccccc12,c1ccc2cnncc2c1,0,,missing_label,,
4698,TOX5617,Cc1c[nH]cn1,0.0,valid,Cc1c[nH]cn1,Cc1c[nH]cn1,c1c[nH]cn1,0,,included_representative,M_0145231e8c616e4a,test
4699,TOX20395,CCCCCC(O)/C=C/C=O,0.0,valid,CCCCCC(O)/C=C/C=O,CCCCCC(O)C=CC=O,__ACYCLIC__,0,,included_representative,M_bfa1b925b9de66f3,train
4700,TOX26938,Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
4701,TOX25874,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,,valid,CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)C(=O)C1=O,O=C1NCCN(C(=O)NC(C(=O)NC2C(=O)N3C=C(CSc4nnn[nH]4)CSC23)c2ccccc2)C1=O,0,,missing_label,,
4702,TOX24654,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,0.0,valid,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,c1ccc(CCCNCCc2ccccc2)cc1,0,,included_representative,M_83ffeac36de30db8,train
4703,TOX25400,Cn1c([N+](=O)[O-])cnc1COC(N)=O,0.0,valid,Cn1c([N+](=O)[O-])cnc1COC(N)=O,Cn1c([N+](=O)[O-])cnc1COC(N)=O,c1c[nH]cn1,0,,included_representative,M_4e44bcece80cabe3,test
4704,TOX22220,OC(c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl,0.0,valid,OC(c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl,OC(c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl,c1ccc(C(c2ccccc2)c2cncnc2)cc1,0,,included_representative,M_f039d5ed15144784,calibration
4705,TOX24872,c1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)cc1,0.0,valid,c1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)cc1,c1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)cc1,c1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)cc1,0,,included_representative,M_61c96d6d746baa84,calibration
4706,TOX22224,Oc1ccccc1[Hg]Cl,,unsupported_parent_element,,,,0,,missing_label,,
4707,TOX25873,C[C@@H]1O[C@@H]1P(=O)([O-])[O-],0.0,valid,C[C@@H]1O[C@@H]1P(=O)(O)O,CC1OC1P(=O)(O)O,C1CO1,0,,included_representative,M_179c549ea12a244b,test
4708,TOX25704,COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0.0,valid,COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,O=c1ccn(C2CC2)c2cc(N3CCNCC3)ccc12,0,,included_representative,M_29d79d9a79fc1c35,calibration
4709,TOX25707,COC(=O)c1cncn1C(C)c1ccccc1,0.0,valid,COC(=O)c1cncn1C(C)c1ccccc1,COC(=O)c1cncn1C(C)c1ccccc1,c1ccc(Cn2ccnc2)cc1,0,,included_representative,M_edbd4e42ebc64764,calibration
4710,TOX25706,COc1cc(NCCCC(C)N)c2ncccc2c1,,valid,COc1cc(NCCCC(C)N)c2ncccc2c1,COc1cc(NCCCC(C)N)c2ncccc2c1,c1ccc2ncccc2c1,0,,missing_label,,
4711,TOX25701,N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@H]12,,valid,N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12,O=c1ccn(-c2ccccc2)c2nc(N3CC4CC4C3)ccc12,0,,missing_label,,
4712,TOX25700,c1ccc(-c2nc[nH]c2-c2ccccc2)cc1,,valid,c1ccc(-c2nc[nH]c2-c2ccccc2)cc1,c1ccc(-c2nc[nH]c2-c2ccccc2)cc1,c1ccc(-c2nc[nH]c2-c2ccccc2)cc1,0,,missing_label,,
4713,TOX25703,NC(=O)N1c2ccccc2CC(=O)c2ccccc21,0.0,valid,NC(=O)N1c2ccccc2CC(=O)c2ccccc21,NC(=O)N1c2ccccc2CC(=O)c2ccccc21,O=C1Cc2ccccc2Nc2ccccc21,0,,included_representative,M_0395cc5436faeb38,train
4714,TOX25702,CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C,0.0,valid,CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C,CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C,c1ccccc1,0,,included_representative,M_71efc942c725dacf,train
4715,TOX25879,CC(=O)NCCCCCC(=O)O,0.0,valid,CC(=O)NCCCCCC(=O)O,CC(=O)NCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_9a54e7aeb65f5142,train
4716,TOX25878,O=C(O)c1cc(=O)c2ccccc2o1,0.0,valid,O=C(O)c1cc(=O)c2ccccc2o1,O=C(O)c1cc(=O)c2ccccc2o1,O=c1ccoc2ccccc12,0,,included_representative,M_a30743c350ab922a,test
4717,TOX25709,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,0.0,valid,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,O=c1ccn2c3c(c(N4CCNCC4)ccc13)SCC2,0,,included_representative,M_e17aa998c95141b4,calibration
4718,TOX25708,CNC(=O)OCc1cccc(COC(=O)NC)n1,0.0,valid,CNC(=O)OCc1cccc(COC(=O)NC)n1,CNC(=O)OCc1cccc(COC(=O)NC)n1,c1ccncc1,0,,included_representative,M_04a1423634caa0d3,train
4719,TOX29313,O=C(O)CCCCCCCCCCCBr,,valid,O=C(O)CCCCCCCCCCCBr,O=C(O)CCCCCCCCCCCBr,__ACYCLIC__,0,,missing_label,,
4720,TOX20579,C=C1C(=O)O[C@H]2[C@H]1CCC(C)=CCC[C@@]1(C)O[C@@H]21,0.0,valid,C=C1C(=O)O[C@H]2[C@H]1CCC(C)=CCC[C@@]1(C)O[C@@H]21,C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21,C=C1C(=O)OC2C1CCC=CCCC1OC12,0,,included_representative,M_e2479932de98f1f1,train
4721,TOX14214,C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C[C@@H](O)C[C@@H]1O,0.0,valid,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(C)C(C)C)CC(O)CC1O,C=C1CCCCC1=CC=C1CCCC2CCCC12,0,,included_representative,M_aa4a32a673dd90fc,calibration
4722,TOX14212,CCCN(CC)CC1COC2(CCC(C(C)(C)C)CC2)O1,,valid,CCCN(CC)CC1COC2(CCC(C(C)(C)C)CC2)O1,CCCN(CC)CC1COC2(CCC(C(C)(C)C)CC2)O1,C1CCC2(CC1)OCCO2,0,,missing_label,,
4723,TOX14210,CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-],1.0,valid,CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-],CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_09f0e1e3b06521bf,train
4724,TOX28939,COc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)C[C@@H]1CO2,1.0,valid,COc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)C[C@@H]1CO2,COc1cccc2c1C1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)CC1CO2,O=c1[nH]c2c(sc3ncc(-c4ccccc4)nc32)c(=O)n1CCCCN1CC2COc3ccccc3C2C1,0,,included_representative,M_6398ed9cbca02f94,train
4725,TOX28931,C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C,1.0,valid,C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)C(C)(C)C,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,0,,included_representative,M_db17f2bdc99764bf,test
4726,TOX28930,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1,0.0,valid,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1,O=C(Nc1ccccc1CCC1CCCCN1)c1ccccc1,0,,included_representative,M_b74815533e364c37,train
4727,TOX28933,CC(C)C(=O)c1c(C(C)C)nn2ccccc12,0.0,valid,CC(C)C(=O)c1c(C(C)C)nn2ccccc12,CC(C)C(=O)c1c(C(C)C)nn2ccccc12,c1ccn2nccc2c1,0,,included_representative,M_bf13bb3ae9314b43,calibration
4728,TOX28932,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-],,valid,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,0,,missing_label,,
4729,TOX28935,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,0.0,valid,CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,O=C(CNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)NCC(=O)N1CCCC1,0,,included_representative,M_527901e2c42c2246,calibration
4730,TOX28934,CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C,,valid,CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C,CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C,__ACYCLIC__,0,,missing_label,,
4731,TOX28937,C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1,0.0,valid,C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1,CC1C2Cc3ccc(O)cc3C1(C)CCN2CC1CC1,c1ccc2c(c1)CC1CC2CCN1CC1CC1,0,,included_representative,M_b5259264a64fc5d8,train
4732,TOX28936,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21,0.0,valid,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21,O=c1[nH]c2ccccc2nc1Cc1ccccc1,0,,included_representative,M_c779f72fa45391ec,calibration
4733,TOX4696,C=C(C)C(=O)OCCCC,0.0,valid,C=C(C)C(=O)OCCCC,C=C(C)C(=O)OCCCC,__ACYCLIC__,0,,included_representative,M_c49b034cf58a0b17,train
4734,TOX4692,CC(C)(C)OCC1CO1,0.0,valid,CC(C)(C)OCC1CO1,CC(C)(C)OCC1CO1,C1CO1,0,,included_representative,M_b8ca18aad99c66c4,test
4735,TOX4691,CCCCOCC1CO1,0.0,valid,CCCCOCC1CO1,CCCCOCC1CO1,C1CO1,0,,included_representative,M_29f7dad58bd0f763,test
4736,TOX4690,CC(C)(C)OC=O,,valid,CC(C)(C)OC=O,CC(C)(C)OC=O,__ACYCLIC__,0,,missing_label,,
4737,TOX29315,CCCCn1cc[n+](C)c1C.O=S(=O)([O-])C(F)(F)F,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
4738,TOX4699,CC(C)(C)OOC(=O)c1ccccc1,0.0,valid,CC(C)(C)OOC(=O)c1ccccc1,CC(C)(C)OOC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_fb33eac31d54d0d9,train
4739,TOX7358,O=C1[N-]C(=O)c2ccccc21,0.0,valid,O=C1NC(=O)c2ccccc21,O=C1NC(=O)c2ccccc21,O=C1NC(=O)c2ccccc21,0,,consistent_duplicate_collapsed,M_755cd7d31d8401b9,test
4740,TOX7356,C=C[Si](OCCOC)(OCCOC)OCCOC,0.0,valid,C=C[Si](OCCOC)(OCCOC)OCCOC,C=C[Si](OCCOC)(OCCOC)OCCOC,__ACYCLIC__,0,,included_representative,M_85a2d0e5de4796db,train
4741,TOX7352,CCCCCCCCCCCl,0.0,valid,CCCCCCCCCCCl,CCCCCCCCCCCl,__ACYCLIC__,0,,included_representative,M_bca1aa12d025f4be,train
4742,TOX3519,CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C,0.0,valid,CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C,CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C,c1ccc2c(c1)Cc1ccccc1O2,0,,included_representative,M_537909939d972fe3,calibration
4743,TOX3516,CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,0.0,valid,CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_76292c4d834e543a,train
4744,TOX3510,CCC1(c2ccccc2)C(=O)NCNC1=O,0.0,valid,CCC1(c2ccccc2)C(=O)NCNC1=O,CCC1(c2ccccc2)C(=O)NCNC1=O,O=C1NCNC(=O)C1c1ccccc1,0,,included_representative,M_6a5af6e5300517ae,calibration
4745,TOX4521,CCC(C)(C)OC,0.0,valid,CCC(C)(C)OC,CCC(C)(C)OC,__ACYCLIC__,0,,included_representative,M_630b5f1785376bee,train
4746,TOX4523,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O,0.0,valid,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2=O,O=C1C=C2CCC3C4CCC(=O)C4CCC3C2CC1,0,,included_representative,M_8325d34caa49fb71,test
4747,TOX4522,CCCCCON=O,0.0,valid,CCCCCON=O,CCCCCON=O,__ACYCLIC__,0,,included_representative,M_71c78c0727d966c5,train
4748,TOX1006,CN(N=O)C(N)=O,0.0,valid,CN(N=O)C(N)=O,CN(N=O)C(N)=O,__ACYCLIC__,0,,included_representative,M_49e9e5ab9032974c,train
4749,TOX4529,COc1cccc(N)c1,,valid,COc1cccc(N)c1,COc1cccc(N)c1,c1ccccc1,0,,missing_label,,
4750,TOX24772,CC(C)=CCCC(C)CCOC=O,0.0,valid,CC(C)=CCCC(C)CCOC=O,CC(C)=CCCC(C)CCOC=O,__ACYCLIC__,0,,included_representative,M_529de9bc98dc2c08,train
4751,TOX13187,CN(C)CCC=C1c2ccccc2CCc2ccccc21,,valid,CN(C)CCC=C1c2ccccc2CCc2ccccc21,CN(C)CCC=C1c2ccccc2CCc2ccccc21,C=C1c2ccccc2CCc2ccccc21,0,,missing_label,,
4752,TOX21115,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,1.0,valid,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,O=C1C=CC=CCCCCCCCCC=COC2Oc3ccc4cc(c(C=NN5CCN(C6CCCC6)CC5)cc4c3C2=O)N1,0,,included_representative,M_e189e81421534052,test
4753,TOX21117,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,0.0,valid,CC[C@H]1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=NOCOCCOC)C(C)C(O)C1(C)O,N=C1CCCCOC(=O)CC(OC2CCCCO2)CC(OC2CCCCO2)CCC1,0,,included_representative,M_a97959c5186e54a1,train
4754,TOX24470,CCC(=O)c1ccccc1,0.0,valid,CCC(=O)c1ccccc1,CCC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_3de1d2193c174e42,train
4755,TOX17745,CC(C)(C)c1ccc(OC(=O)c2ccccc2O)cc1,1.0,valid,CC(C)(C)c1ccc(OC(=O)c2ccccc2O)cc1,CC(C)(C)c1ccc(OC(=O)c2ccccc2O)cc1,O=C(Oc1ccccc1)c1ccccc1,0,,included_representative,M_5206a527988dbba9,test
4756,TOX24472,CCOC(=O)C(=O)OCC,0.0,valid,CCOC(=O)C(=O)OCC,CCOC(=O)C(=O)OCC,__ACYCLIC__,0,,included_representative,M_e491cb9cd78f70ef,train
4757,TOX24473,O=S(=O)(O)c1ccc(Cl)cc1,0.0,valid,O=S(=O)(O)c1ccc(Cl)cc1,O=S(=O)(O)c1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_0d0dbbd9de74206f,train
4758,TOX17749,O=C(Nc1ccccc1)c1cc(Cl)ccc1O,,valid,O=C(Nc1ccccc1)c1cc(Cl)ccc1O,O=C(Nc1ccccc1)c1cc(Cl)ccc1O,O=C(Nc1ccccc1)c1ccccc1,0,,missing_label,,
4759,TOX24479,CCO[Si](CCCS)(OCC)OCC,0.0,valid,CCO[Si](CCCS)(OCC)OCC,CCO[Si](CCCS)(OCC)OCC,__ACYCLIC__,0,,included_representative,M_7a6cefa2368de2a7,train
4760,TOX12327,CNC(=O)Oc1cccc2c1OC(C)(C)O2,0.0,valid,CNC(=O)Oc1cccc2c1OC(C)(C)O2,CNC(=O)Oc1cccc2c1OC(C)(C)O2,c1ccc2c(c1)OCO2,0,,included_representative,M_745e4302f2d1020b,test
4761,TOX12329,CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,,valid,CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,c1ccccc1,0,,missing_label,,
4762,TOX105,O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O,0.0,valid,OC[C@H](O)c1oc(O)c(O)c1O,OCC(O)c1oc(O)c(O)c1O,c1ccoc1,0,,consistent_duplicate_collapsed,M_7bf69307cd0f4412,calibration
4763,TOX106,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,0.0,valid,OC[C@H](O)c1oc(O)c(O)c1O,OCC(O)c1oc(O)c(O)c1O,c1ccoc1,0,,consistent_duplicate_collapsed,M_7bf69307cd0f4412,calibration
4764,TOX107,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O,,valid,COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O,COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O,c1ccccc1,0,,missing_label,,
4765,TOX452,C1C2OC2C2C1C1CC2C2OC12,0.0,valid,C1C2OC2C2C1C1CC2C2OC12,C1C2OC2C2C1C1CC2C2OC12,C1C2OC2C2C1C1CC2C2OC12,0,,included_representative,M_a439380fb3626183,test
4766,TOX453,ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@H]([C@@H]3[C@@]1(Cl)C2(Cl)Cl)[C@H]1O[C@@H]41,1.0,valid,ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H]([C@H]5O[C@@H]45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl,ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl,C1=CC2CC1C1C3CC(C4OC34)C21,0,,included_representative,M_a3edc1672f8bc116,train
4767,TOX450,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl,1.0,valid,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_6687c6375359e096,calibration
4768,TOX103,O1[As]2O[As]3O[As]1O[As](O2)O3,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
4769,TOX108,CC(=O)Oc1ccccc1C(=O)O,0.0,valid,CC(=O)Oc1ccccc1C(=O)O,CC(=O)Oc1ccccc1C(=O)O,c1ccccc1,0,,included_representative,M_56de9fefcf1645df,train
4770,TOX458,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,1.0,valid,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,c1ccncc1,0,,included_representative,M_72b93948cad72955,train
4771,TOX459,CCN(CC)C(C)=O,0.0,valid,CCN(CC)C(C)=O,CCN(CC)C(C)=O,__ACYCLIC__,0,,included_representative,M_a7a81ce52b9c8431,train
4772,TOX13983,O=S(=O)([O-])O.[Na+],,no_carbon_parent,,,,0,,missing_label,,
4773,TOX13989,Cc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1,0.0,valid,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1,O=C(c1ccccc1)c1ccc[nH]1,0,,included_representative,M_fb0d4177384e6f8c,calibration
4774,TOX29364,N#C[N-]C#N,0.0,valid,N#CNC#N,N#CNC#N,__ACYCLIC__,0,,included_representative,M_9bc0d88763ffdc71,train
4775,TOX26309,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1,1.0,valid,COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1,COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC=Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,O=C(OCC=Cc1ccccc1)C1C=NC=CC1c1ccccc1,0,,included_representative,M_e6dbbaa8f08683ee,train
4776,TOX24309,c1cnc2c(c1)ccc1cccnc12,0.0,valid,c1cnc2c(c1)ccc1cccnc12,c1cnc2c(c1)ccc1cccnc12,c1cnc2c(c1)ccc1cccnc12,0,,included_representative,M_0de407e41eb32f1e,test
4777,TOX5854,ClSC(Cl)(Cl)Cl,0.0,valid,ClSC(Cl)(Cl)Cl,ClSC(Cl)(Cl)Cl,__ACYCLIC__,0,,included_representative,M_0908f2a2486204f9,train
4778,TOX5850,CCC=CC#N,,valid,CCC=CC#N,CCC=CC#N,__ACYCLIC__,0,,missing_label,,
4779,TOX5851,CC=CCC#N,,valid,CC=CCC#N,CC=CCC#N,__ACYCLIC__,0,,missing_label,,
4780,TOX21567,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,0.0,valid,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,CCCCCCC(O)CC=CCCCCCCCC(=O)O,__ACYCLIC__,0,,conflicting_identity_labels,,
4781,TOX12581,CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl,,valid,CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl,CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl,c1ccccc1,0,,missing_label,,
4782,TOX12580,CO/N=C(/C(=O)OC)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1,,valid,CO/N=C(/C(=O)OC)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1,CON=C(C(=O)OC)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1,C(=NOCc1ccccc1)c1ccccc1,0,,missing_label,,
4783,TOX12582,NCCO.O=C(O)c1nc(Cl)ccc1Cl,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
4784,TOX12589,O=c1oc2ccccc2c(O)c1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1,1.0,valid,O=c1c(C(CC(O)c2ccc(-c3ccc(Br)cc3)cc2)c2ccccc2)c(O)oc2ccccc12,O=c1c(C(CC(O)c2ccc(-c3ccc(Br)cc3)cc2)c2ccccc2)c(O)oc2ccccc12,O=c1c(C(CCc2ccc(-c3ccccc3)cc2)c2ccccc2)coc2ccccc12,0,,included_representative,M_27c84350c67b80e8,test
4785,TOX4983,N[Pt](N)(Cl)Cl,,no_carbon_parent,,,,0,,missing_label,,
4786,TOX4981,O=C(O)c1cc(Cl)cc(Cl)c1,0.0,valid,O=C(O)c1cc(Cl)cc(Cl)c1,O=C(O)c1cc(Cl)cc(Cl)c1,c1ccccc1,0,,included_representative,M_54b775d611ebb6e1,train
4787,TOX4980,O=C(O)c1ccc(Cl)c(Cl)c1,0.0,valid,O=C(O)c1ccc(Cl)c(Cl)c1,O=C(O)c1ccc(Cl)c(Cl)c1,c1ccccc1,0,,included_representative,M_ffc15f3965a66413,train
4788,TOX4986,O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,1.0,valid,O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,O=S(=O)(c1ccccc1)c1ccccc1,0,,included_representative,M_5db490ac38a6f4e4,train
4789,TOX4985,CC1(C)C(=O)N(Cl)C(=O)N1Cl,0.0,valid,CC1(C)C(=O)N(Cl)C(=O)N1Cl,CC1(C)C(=O)N(Cl)C(=O)N1Cl,O=C1CNC(=O)N1,0,,included_representative,M_cff874d49fb13243,test
4790,TOX5580,C=CCOC(=O)COCCC(C)C,0.0,valid,C=CCOC(=O)COCCC(C)C,C=CCOC(=O)COCCC(C)C,__ACYCLIC__,0,,included_representative,M_b15dcc9db4527031,train
4791,TOX5581,CC[C@H](C)COC(=O)/C=C/c1ccc(/N=C/c2ccc(OC)cc2)cc1,,valid,CC[C@H](C)COC(=O)/C=C/c1ccc(/N=C/c2ccc(OC)cc2)cc1,CCC(C)COC(=O)C=Cc1ccc(N=Cc2ccc(OC)cc2)cc1,C(=Nc1ccccc1)c1ccccc1,0,,missing_label,,
4792,TOX8005,O=Cc1cccc(Oc2ccccc2)c1,0.0,valid,O=Cc1cccc(Oc2ccccc2)c1,O=Cc1cccc(Oc2ccccc2)c1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_da91d9a2b8ff0f36,train
4793,TOX5587,CC(C=O)=Cc1ccccc1,0.0,valid,CC(C=O)=Cc1ccccc1,CC(C=O)=Cc1ccccc1,c1ccccc1,0,,included_representative,M_7f0286327c85becb,train
4794,TOX5588,Cc1ccc2oc(=O)ccc2c1,0.0,valid,Cc1ccc2oc(=O)ccc2c1,Cc1ccc2oc(=O)ccc2c1,O=c1ccc2ccccc2o1,0,,included_representative,M_0bae08d08c5b000e,test
4795,TOX14981,CCCC[Sn](CCCC)(CCCC)OC(=O)c1ccccc1,1.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
4796,TOX21672,CCOC(=S)SSC(=S)OCC,0.0,valid,CCOC(=S)SSC(=S)OCC,CCOC(=S)SSC(=S)OCC,__ACYCLIC__,0,,included_representative,M_f1cc275f5446f9d7,train
4797,TOX15589,CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OC)(OC)OC,,valid,CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OC)(OC)OC,CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OC)(OC)OC,__ACYCLIC__,0,,missing_label,,
4798,TOX14187,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,,valid,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,C(=C(c1ccccc1)c1ccccc1)c1ccccc1,0,,missing_label,,
4799,TOX14186,CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21,,valid,CC(=O)S[C@@H]1C=C2CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12,CC(=O)SC1C=C2CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12,O=C1CCC2C(=CCC3C2CCC2C3CCC23CCC(=O)O3)C1,0,,missing_label,,
4800,TOX11356,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,0.0,valid,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,NC1C(O)OC(CO)C(O)C1O,C1CCOCC1,0,,consistent_duplicate_collapsed,M_6da69f754be3fbd2,calibration
4801,TOX27283,CC[C@H]1CC[C@H](NCc2cc3c(cc2OC)[C@H]2C[C@H]2C(=O)N3C)[C@H](c2ccccc2)N1,0.0,valid,CC[C@H]1CC[C@H](NCc2cc3c(cc2OC)[C@H]2CC2C(=O)N3C)[C@H](c2ccccc2)N1,CCC1CCC(NCc2cc3c(cc2OC)C2CC2C(=O)N3C)C(c2ccccc2)N1,O=C1Nc2cc(CNC3CCCNC3c3ccccc3)ccc2C2CC12,0,,included_representative,M_e1007ff4a5f4f912,train
4802,TOX26234,NC(=O)Oc1ccc(Cc2ccccc2)cc1,1.0,valid,NC(=O)Oc1ccc(Cc2ccccc2)cc1,NC(=O)Oc1ccc(Cc2ccccc2)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_b646c3736ff5b11f,calibration
4803,TOX26727,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)[O-])cc1,0.0,valid,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,O=S(=O)(Nc1ccccc1)c1ccccc1,0,,included_representative,M_06206e9f9297ee56,train
4804,TOX26724,FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccccc4c3)CC2)c1,,valid,FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccccc4c3)CC2)c1,FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccccc4c3)CC2)c1,C1=C(c2ccccc2)CCN(CCc2ccc3ccccc3c2)C1,0,,missing_label,,
4805,TOX26725,Oc1cn2c(n1)Nc1ccc(Cl)c(Cl)c1C2,0.0,valid,Oc1cn2c(n1)Nc1ccc(Cl)c(Cl)c1C2,Oc1cn2c(n1)Nc1ccc(Cl)c(Cl)c1C2,c1ccc2c(c1)Cn1ccnc1N2,0,,included_representative,M_20eb3726ab762681,train
4806,TOX26722,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)[O-])c1,0.0,valid,C[C@@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)O)c1,CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)O)c1,O=C1C=CC2C(=CCC3C2CCC2C(C(=O)COC(=O)c4ccccc4)CCC23)C1,0,,included_representative,M_2821a53c43b3df3a,train
4807,TOX26231,COc1ccc(C(=O)/C(Br)=C\C(=O)O)cc1,0.0,valid,COc1ccc(C(=O)/C(Br)=C\C(=O)O)cc1,COc1ccc(C(=O)C(Br)=CC(=O)O)cc1,c1ccccc1,0,,consistent_duplicate_collapsed,M_6f3f7017c7a1991b,train
4808,TOX26720,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,0.0,valid,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,__ACYCLIC__,0,,included_representative,M_45cb767b6ccfd6d3,train
4809,TOX26721,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)COc2ccc(OC)cc2)[C@@H]1OC,0.0,valid,COC(=O)C1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)COc2ccc(OC)cc2)[C@@H]1OC,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)COc2ccc(OC)cc2)C1OC,O=C(COc1ccccc1)OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1,0,,included_representative,M_e59e6c8153a13160,test
4810,TOX26238,CN(Cc1ccccc1)Cc1ccccc1,0.0,valid,CN(Cc1ccccc1)Cc1ccccc1,CN(Cc1ccccc1)Cc1ccccc1,c1ccc(CNCc2ccccc2)cc1,0,,included_representative,M_d86cdb1f75bfb8d0,calibration
4811,TOX26239,O=C(NNCNNC(=O)c1ccncc1)c1ccncc1,,valid,O=C(NNCNNC(=O)c1ccncc1)c1ccncc1,O=C(NNCNNC(=O)c1ccncc1)c1ccncc1,O=C(NNCNNC(=O)c1ccncc1)c1ccncc1,0,,missing_label,,
4812,TOX26728,O=C([O-])[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1.O=C([O-])[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
4813,TOX26729,CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)C(O)C(=O)NCCC(=O)NCCS,0.0,valid,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCS,CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCS,c1ncc2ncn(C3CCCO3)c2n1,0,,included_representative,M_07e4b0c3a40228e7,test
4814,TOX4320,Clc1cc(Cl)c(Cl)cc1Cl,0.0,valid,Clc1cc(Cl)c(Cl)cc1Cl,Clc1cc(Cl)c(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_d72ee934d45647f2,train
4815,TOX22038,CCCCCCCOC(=O)CCC,0.0,valid,CCCCCCCOC(=O)CCC,CCCCCCCOC(=O)CCC,__ACYCLIC__,0,,included_representative,M_af531569f4f58f77,train
4816,TOX4328,CCOP(=S)(OCC)OP(=S)(OCC)OCC,,valid,CCOP(=S)(OCC)OP(=S)(OCC)OCC,CCOP(=S)(OCC)OP(=S)(OCC)OCC,__ACYCLIC__,0,,missing_label,,
4817,TOX7982,CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C,0.0,valid,CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C,CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C,__ACYCLIC__,0,,included_representative,M_ecb869f81bda6ecb,train
4818,TOX7983,CCC(O)OCCCOC,0.0,valid,CCC(O)OCCCOC,CCC(O)OCCCOC,__ACYCLIC__,0,,included_representative,M_7d4567b4da7f384f,train
4819,TOX7981,CC(C)(C)c1n[nH]c(=S)n(N)c1=O,0.0,valid,CC(C)(C)c1n[nH]c(=S)n(N)c1=O,CC(C)(C)c1n[nH]c(=S)n(N)c1=O,O=c1cn[nH]c(=S)[nH]1,0,,included_representative,M_98195c408e569e2c,train
4820,TOX4064,O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1,1.0,valid,O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1,c1ccc(C2CCCCC2)cc1,0,,included_representative,M_d8f567c481764446,train
4821,TOX4065,O=[N+]([O-])c1cccc([N+](=O)[O-])c1,0.0,valid,O=[N+]([O-])c1cccc([N+](=O)[O-])c1,O=[N+]([O-])c1cccc([N+](=O)[O-])c1,c1ccccc1,0,,included_representative,M_e2cc0d80da7b86d3,train
4822,TOX4066,O=[N+]([O-])c1ccccc1[N+](=O)[O-],1.0,valid,O=[N+]([O-])c1ccccc1[N+](=O)[O-],O=[N+]([O-])c1ccccc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_44a28d359c25560b,train
4823,TOX3636,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,,valid,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,c1ccc(-c2ccc(Cn3cnc4ccc(-c5nc6ccccc6[nH]5)cc43)cc2)cc1,0,,missing_label,,
4824,TOX4062,Cc1ccc(O)cc1C,0.0,valid,Cc1ccc(O)cc1C,Cc1ccc(O)cc1C,c1ccccc1,0,,included_representative,M_efbf1bd3f7eb5b95,train
4825,TOX4063,Cc1cccc(C)c1O,0.0,valid,Cc1cccc(C)c1O,Cc1cccc(C)c1O,c1ccccc1,0,,included_representative,M_637d03ff9811d980,train
4826,TOX3630,C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O,,valid,C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O,C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O,O=C1CC(=O)NC(=O)N1,0,,missing_label,,
4827,TOX31539,O=C(O)c1c(O)c(-c2ccccc2)nc2ccccc12,,valid,O=C(O)c1c(O)c(-c2ccccc2)nc2ccccc12,O=C(O)c1c(O)c(-c2ccccc2)nc2ccccc12,c1ccc(-c2ccc3ccccc3n2)cc1,0,,missing_label,,
4828,TOX31533,COc1ccc([C@@H]2Sc3ccccc3NC(=O)[C@@H]2O)cc1,,valid,COc1ccc(C2Sc3ccccc3NC(=O)C2O)cc1,COc1ccc(C2Sc3ccccc3NC(=O)C2O)cc1,O=C1CC(c2ccccc2)Sc2ccccc2N1,0,,missing_label,,
4829,TOX31532,CN1C2CCC(C)(C)C1CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2,,valid,CN1C2CCC(C)(C)C1CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2,CN1C2CCC(C)(C)C1CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2,O=C(OC1CC2CCCC(C1)N2)C(c1cccs1)c1cccs1,0,,missing_label,,
4830,TOX31530,CCc1cccc2c(CCO)c[nH]c12,,valid,CCc1cccc2c(CCO)c[nH]c12,CCc1cccc2c(CCO)c[nH]c12,c1ccc2[nH]ccc2c1,0,,missing_label,,
4831,TOX31537,CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1,,valid,CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1,CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,,missing_label,,
4832,TOX31536,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Cl,,valid,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Cl,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Cl,c1ccc(-c2ccon2)cc1,0,,missing_label,,
4833,TOX31535,CCC(C(=O)OCCN1CCOC(c2ccccc2)C1C)c1ccccc1,,valid,CCC(C(=O)OCCN1CCOC(c2ccccc2)C1C)c1ccccc1,CCC(C(=O)OCCN1CCOC(c2ccccc2)C1C)c1ccccc1,O=C(Cc1ccccc1)OCCN1CCOC(c2ccccc2)C1,0,,missing_label,,
4834,TOX31534,CC(C)(C)c1ccc(C(=O)CCCCl)cc1,,valid,CC(C)(C)c1ccc(C(=O)CCCCl)cc1,CC(C)(C)c1ccc(C(=O)CCCCl)cc1,c1ccccc1,0,,missing_label,,
4835,TOX7,CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,0.0,valid,CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,O=C(NC1CCCCC1)NS(=O)(=O)c1ccccc1,0,,included_representative,M_54b0ffdfef540d7f,test
4836,TOX6,CC(=O)Nc1ccc(O)cc1,0.0,valid,CC(=O)Nc1ccc(O)cc1,CC(=O)Nc1ccc(O)cc1,c1ccccc1,0,,included_representative,M_2908012d4d1af71b,train
4837,TOX5,CC(N)=O,0.0,valid,CC(N)=O,CC(N)=O,__ACYCLIC__,0,,included_representative,M_a73c29e3e916dacc,train
4838,TOX2,CC=O,1.0,valid,CC=O,CC=O,__ACYCLIC__,0,,included_representative,M_540cc0181e112b38,train
4839,TOX20765,COC(=O)/C=C\C(=O)OC,0.0,valid,COC(=O)/C=C\C(=O)OC,COC(=O)C=CC(=O)OC,__ACYCLIC__,0,,included_representative,M_e32990e9ef09d7a5,train
4840,TOX20767,O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O,1.0,valid,O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O,O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O,O=C(Nc1ccccc1)c1ccccc1,0,,included_representative,M_330c160a80e354ea,test
4841,TOX20760,Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O,,valid,Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O,Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O,c1ccc(SCc2cnc(-c3ccccc3)s2)cc1,0,,missing_label,,
4842,TOX9,CC#N,0.0,valid,CC#N,CC#N,__ACYCLIC__,0,,included_representative,M_fdd689a8c9458d0c,train
4843,TOX28540,COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC,,valid,COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC,COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC,c1ccc(C[N+]2(CCOCCC3CCC4CC3C4)CCOCC2)cc1,0,,missing_label,,
4844,TOX24869,c1ccc(CCCc2ccncc2)cc1,1.0,valid,c1ccc(CCCc2ccncc2)cc1,c1ccc(CCCc2ccncc2)cc1,c1ccc(CCCc2ccncc2)cc1,0,,included_representative,M_98babf13e4f7d7fa,train
4845,TOX24868,CC(=O)Nc1ccc(C)cc1C,0.0,valid,CC(=O)Nc1ccc(C)cc1C,CC(=O)Nc1ccc(C)cc1C,c1ccccc1,0,,included_representative,M_ddace9cc97a30ce4,train
4846,TOX28544,CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](c3ccccc3)S(=O)(=O)[O-])C(=O)N2[C@H]1C(=O)[O-],0.0,valid,CC1(C)S[C@@H]2C(NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2C1C(=O)O,CC1(C)SC2C(NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2C1C(=O)O,O=C(Cc1ccccc1)NC1C(=O)N2CCSC12,0,,included_representative,M_40a8463c2f608f41,calibration
4847,TOX28545,Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4ccc(n4)c(-c4cccc(O)c4)c4ccc2[nH]4)CC3)c1,,valid,Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc2CC4)C=C3)c1,Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc2CC4)C=C3)c1,C1=Cc2nc1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)CC1,0,,missing_label,,
4848,TOX28898,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,0.0,valid,NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,__ACYCLIC__,0,,included_representative,M_e17f3588d34168bb,train
4849,TOX28899,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,,valid,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,CC12CCC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O,O=C1CCC2C(CCC3C4CCCC4CCC23)C1,0,,missing_label,,
4850,TOX24863,CCOC(=O)CC(C(C)=O)C(C)=O,0.0,valid,CCOC(=O)CC(C(C)=O)C(C)=O,CCOC(=O)CC(C(C)=O)C(C)=O,__ACYCLIC__,0,,included_representative,M_6d3e45ec6237c38a,train
4851,TOX28549,Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)OCCO)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,0.0,valid,Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)OCCO)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)OCCO)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,c1ccc2c(c1)CCCO2,0,,included_representative,M_6f9838d1e31534fc,test
4852,TOX28894,CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C,,valid,CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C,CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C,c1ccc(Cc2ccccc2)cc1,0,,missing_label,,
4853,TOX24860,Cc1cccc(N)n1,0.0,valid,Cc1cccc(N)n1,Cc1cccc(N)n1,c1ccncc1,0,,included_representative,M_6c9211c9bde17890,train
4854,TOX24867,C=C(C)C(=O)OCC(C)(C)COC(=O)C(=C)C,0.0,valid,C=C(C)C(=O)OCC(C)(C)COC(=O)C(=C)C,C=C(C)C(=O)OCC(C)(C)COC(=O)C(=C)C,__ACYCLIC__,0,,included_representative,M_935aa2abb30a98f8,train
4855,TOX28893,O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1,,valid,O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1,O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1,O=C1NCCN1CCN1CCC(c2cn(-c3ccccc3)c3ccccc23)CC1,0,,missing_label,,
4856,TOX28890,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,0.0,valid,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,0,,included_representative,M_85a2bc9fd3ea4cf6,test
4857,TOX28891,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O,,valid,CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)C1=O,CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)C1=O,O=C1NCCN(C(=O)NC(C(=O)NC2C(=O)N3CCSC23)c2ccccc2)C1=O,0,,missing_label,,
4858,TOX1002,CN(N=O)c1ccc([N+](=O)[O-])cc1,0.0,valid,CN(N=O)c1ccc([N+](=O)[O-])cc1,CN(N=O)c1ccc([N+](=O)[O-])cc1,c1ccccc1,0,,included_representative,M_274b26f42f877c8b,train
4859,TOX28764,COc1cc(C(=O)OC(COCCC(C)C)CN2CCOCC2)cc(OC)c1OC,0.0,valid,COc1cc(C(=O)OC(COCCC(C)C)CN2CCOCC2)cc(OC)c1OC,COc1cc(C(=O)OC(COCCC(C)C)CN2CCOCC2)cc(OC)c1OC,O=C(OCCN1CCOCC1)c1ccccc1,0,,included_representative,M_69c5faee86ea9f38,calibration
4860,TOX28765,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)Oc3ccccc3NC2=O)cc1,,valid,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)Oc3ccccc3NC2=O)cc1,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)Oc3ccccc3NC2=O)cc1,O=C1Nc2ccccc2OC1(c1ccccc1)c1ccccc1,0,,missing_label,,
4861,TOX28760,COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F,0.0,valid,COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F,COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F,c1ccc2ccccc2c1,0,,included_representative,M_0f4a3c71995b3fee,test
4862,TOX28761,CN1CCC(N(Cc2cccs2)c2ccccc2)CC1,,valid,CN1CCC(N(Cc2cccs2)c2ccccc2)CC1,CN1CCC(N(Cc2cccs2)c2ccccc2)CC1,c1ccc(N(Cc2cccs2)C2CCNCC2)cc1,0,,missing_label,,
4863,TOX28762,O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1,0.0,valid,Oc1c2c(c(O)n1CCCCN1CCN(c3ncccn3)CC1)[C@H]1CC[C@@H]2C1,Oc1c2c(c(O)n1CCCCN1CCN(c3ncccn3)CC1)C1CCC2C1,c1cnc(N2CCN(CCCCn3cc4c(c3)C3CCC4C3)CC2)nc1,0,,included_representative,M_5bb3f61fdc104d38,calibration
4864,TOX28763,CC(COc1ccccc1)NN,0.0,valid,CC(COc1ccccc1)NN,CC(COc1ccccc1)NN,c1ccccc1,0,,included_representative,M_768b3ba26af4f69b,train
4865,TOX28768,CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1,,valid,CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1,CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1,O=C(CCCNC(=O)c1ccccc1)OCCCN1CCN(CCOC(=O)Cc2cn(C(=O)c3ccccc3)c3ccccc23)CC1,0,,missing_label,,
4866,TOX28769,CCOP(=O)(CC)Oc1ccc([N+](=O)[O-])cc1,0.0,valid,CCOP(=O)(CC)Oc1ccc([N+](=O)[O-])cc1,CCOP(=O)(CC)Oc1ccc([N+](=O)[O-])cc1,c1ccccc1,0,,included_representative,M_673fdaf0733678e3,train
4867,TOX9247,CC(C)(O)c1ccc(C(C)(C)O)cc1,0.0,valid,CC(C)(O)c1ccc(C(C)(C)O)cc1,CC(C)(O)c1ccc(C(C)(C)O)cc1,c1ccccc1,0,,included_representative,M_dd70801a3dbb4d08,train
4868,TOX6214,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1,1.0,valid,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1,O=C(Nc1ccccc1)Nc1ccccc1,0,,included_representative,M_e1df6b91b8ad46b9,train
4869,TOX9244,C1C[C@H]2[C@@H]3CC[C@H](C3)[C@H]2C1,0.0,valid,C1C[C@@H]2[C@@H]3CC[C@H](C3)[C@@H]2C1,C1CC2C3CCC(C3)C2C1,C1CC2C3CCC(C3)C2C1,0,,included_representative,M_9a420f6df288969a,calibration
4870,TOX9241,CC(C)(c1ccccc1)c1ccc(O)c(C(C)(C)c2ccccc2)c1,1.0,valid,CC(C)(c1ccccc1)c1ccc(O)c(C(C)(C)c2ccccc2)c1,CC(C)(c1ccccc1)c1ccc(O)c(C(C)(C)c2ccccc2)c1,c1ccc(Cc2cccc(Cc3ccccc3)c2)cc1,0,,included_representative,M_2a9a000bccff91bb,train
4871,TOX9240,C=C[Si](OC)(OC)OC,0.0,valid,C=C[Si](OC)(OC)OC,C=C[Si](OC)(OC)OC,__ACYCLIC__,0,,included_representative,M_c57d2273a6e07dbe,train
4872,TOX6219,CCCCCCCCCCCCCCCCCC(=O)[O-].OCC[NH+](CCO)CCO,,multiple_carbon_fragments,,,,0,,missing_label,,
4873,TOX9249,CN(C)CCN(C)CCN(C)C,,valid,CN(C)CCN(C)CCN(C)C,CN(C)CCN(C)CCN(C)C,__ACYCLIC__,0,,missing_label,,
4874,TOX5005,Oc1ccc(Cl)c(Cl)c1,1.0,valid,Oc1ccc(Cl)c(Cl)c1,Oc1ccc(Cl)c(Cl)c1,c1ccccc1,0,,included_representative,M_8a7ad5fc301d54be,train
4875,TOX5004,Oc1c(Cl)cccc1Cl,0.0,valid,Oc1c(Cl)cccc1Cl,Oc1c(Cl)cccc1Cl,c1ccccc1,0,,included_representative,M_232c83c93a0ac5b7,train
4876,TOX2051,Cc1ccccc1C=O,0.0,valid,Cc1ccccc1C=O,Cc1ccccc1C=O,c1ccccc1,0,,included_representative,M_55a2d6ea5f21bc47,train
4877,TOX5006,Oc1cc(Cl)cc(Cl)c1,1.0,valid,Oc1cc(Cl)cc(Cl)c1,Oc1cc(Cl)cc(Cl)c1,c1ccccc1,0,,included_representative,M_4c873588fad59471,train
4878,TOX5001,Oc1cccc(Cl)c1Cl,1.0,valid,Oc1cccc(Cl)c1Cl,Oc1cccc(Cl)c1Cl,c1ccccc1,0,,included_representative,M_010de4da9e7e3f71,train
4879,TOX2056,Clc1cccc(Cl)c1,0.0,valid,Clc1cccc(Cl)c1,Clc1cccc(Cl)c1,c1ccccc1,0,,included_representative,M_d1bc7839b699642e,train
4880,TOX5003,Oc1cc(Cl)ccc1Cl,1.0,valid,Oc1cc(Cl)ccc1Cl,Oc1cc(Cl)ccc1Cl,c1ccccc1,0,,included_representative,M_84ed092c4a86fab6,train
4881,TOX2058,CCCCSCCCC,0.0,valid,CCCCSCCCC,CCCCSCCCC,__ACYCLIC__,0,,included_representative,M_69a81224b912bdc0,train
4882,TOX4157,CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-],1.0,valid,CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-],CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_e21f74ff2ce80e80,train
4883,TOX25110,CCc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2,,valid,CCc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2,CCc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2,c1ccc2c(c1)Nc1ccccc1S2,0,,missing_label,,
4884,TOX25112,c1cc2c(c(NC3=NCCN3)c1)CCCC2,0.0,valid,c1cc2c(c(NC3=NCCN3)c1)CCCC2,c1cc2c(c(NC3=NCCN3)c1)CCCC2,c1cc2c(c(NC3=NCCN3)c1)CCCC2,0,,included_representative,M_22f85806193111c4,calibration
4885,TOX25114,NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O,0.0,valid,NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O,O=S1(=O)NC(Cc2ccccc2)Nc2ccccc21,0,,included_representative,M_dee097a2f3d7e55e,train
4886,TOX4152,CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O,0.0,valid,CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O,CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O,O=C1CN=C(c2ccc3ccccc3n2)N1,0,,included_representative,M_6feb12185b505b7b,calibration
4887,TOX25116,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,0.0,valid,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1,0,,included_representative,M_2ea0156e484b75cd,calibration
4888,TOX25117,Clc1ccccc1-c1nc(-c2ccncc2)no1,0.0,valid,Clc1ccccc1-c1nc(-c2ccncc2)no1,Clc1ccccc1-c1nc(-c2ccncc2)no1,c1ccc(-c2nc(-c3ccncc3)no2)cc1,0,,included_representative,M_5ce4e7eeb85f84b8,calibration
4889,TOX25118,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,0.0,valid,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,c1ccc(-c2ncoc2-c2ccccc2)cc1,0,,included_representative,M_14b9bbd032adfcfc,test
4890,TOX25119,CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@@H]32,0.0,valid,CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@@H]32,CCC12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)C32,O=C1CC2CCCN3CCc4c(n1c1ccccc41)C23,0,,included_representative,M_5efebceecdbf437c,calibration
4891,TOX14402,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC,,valid,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC,c1ccccc1,0,,missing_label,,
4892,TOX14401,CC(C)N1C(=O)N(c2ccccc2)CSC1=NC(C)(C)C,,valid,CC(C)N1C(=O)N(c2ccccc2)CSC1=NC(C)(C)C,CC(C)N1C(=O)N(c2ccccc2)CSC1=NC(C)(C)C,N=C1NC(=O)N(c2ccccc2)CS1,0,,missing_label,,
4893,TOX738,O=C(O)Cc1c[nH]c2ccccc12,0.0,valid,O=C(O)Cc1c[nH]c2ccccc12,O=C(O)Cc1c[nH]c2ccccc12,c1ccc2[nH]ccc2c1,0,,included_representative,M_c60a7e4a016ee82a,train
4894,TOX18756,O=Cc1ccc(F)cc1,0.0,valid,O=Cc1ccc(F)cc1,O=Cc1ccc(F)cc1,c1ccccc1,0,,included_representative,M_5e40da26e6a54230,train
4895,TOX732,CC(C)Cc1ccc(C(C)C(=O)O)cc1,1.0,valid,CC(C)Cc1ccc(C(C)C(=O)O)cc1,CC(C)Cc1ccc(C(C)C(=O)O)cc1,c1ccccc1,0,,conflicting_identity_labels,,
4896,TOX730,Oc1cccc2cccnc12,0.0,valid,Oc1cccc2cccnc12,Oc1cccc2cccnc12,c1ccc2ncccc2c1,0,,included_representative,M_64ea0c1a0edd331c,train
4897,TOX737,c1ccc2[nH]ccc2c1,0.0,valid,c1ccc2[nH]ccc2c1,c1ccc2[nH]ccc2c1,c1ccc2[nH]ccc2c1,0,,included_representative,M_e65f5bb7d6337f0d,train
4898,TOX12464,CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl,1.0,valid,CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl,CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl,c1ccccc1,0,,included_representative,M_bb5c95d311594c16,train
4899,TOX22584,CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21,,valid,CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21,CN1CC(CNC(=O)OCc2ccccc2)CC2c3cccc4c3c(cn4C)CC21,O=C(NCC1CNC2Cc3c[nH]c4cccc(c34)C2C1)OCc1ccccc1,0,,missing_label,,
4900,TOX22583,CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,0.0,valid,CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,O=C(NCC1CCCN1)c1ccccc1,0,,included_representative,M_3ccc2d631fad406c,train
4901,TOX597,OCCO,0.0,valid,OCCO,OCCO,__ACYCLIC__,0,,included_representative,M_fc543328ae680e71,train
4902,TOX596,CCc1ccccc1,0.0,valid,CCc1ccccc1,CCc1ccccc1,c1ccccc1,0,,included_representative,M_3ed8c64f28bc36d6,train
4903,TOX7167,CC(C)(CCl)c1ccccc1,0.0,valid,CC(C)(CCl)c1ccccc1,CC(C)(CCl)c1ccccc1,c1ccccc1,0,,included_representative,M_5d285765ca496b23,train
4904,TOX593,CCN(N=O)C(N)=O,0.0,valid,CCN(N=O)C(N)=O,CCN(N=O)C(N)=O,__ACYCLIC__,0,,included_representative,M_bab7bb4aa0249bfd,train
4905,TOX591,CCOC(=O)C1OC1(C)c1ccccc1,0.0,valid,CCOC(=O)C1OC1(C)c1ccccc1,CCOC(=O)C1OC1(C)c1ccccc1,c1ccc(C2CO2)cc1,0,,included_representative,M_3d5232120da40e5b,calibration
4906,TOX7169,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.0,valid,O=C(O)C(O)C(O)C(O)C(O)CO,O=C(O)C(O)C(O)C(O)C(O)CO,__ACYCLIC__,0,,included_representative,M_c9fee5b862e51458,train
4907,TOX598,O=S1(=O)OCCO1,,valid,O=S1(=O)OCCO1,O=S1(=O)OCCO1,O=S1(=O)OCCO1,0,,missing_label,,
4908,TOX3897,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,0.0,valid,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,c1ccc(OCn2cncn2)cc1,0,,included_representative,M_57059bb82696c87c,test
4909,TOX3892,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,1.0,valid,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=CC(C(=O)O1)[C@]34O)O2,CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2,O=C1OC2CC(CC=CC(OC3CCC(OC4CCCCO4)CO3)CC=CC=C3COC4CC=CC1C34)OC1(C=CCCO1)C2,0,,included_representative,M_2894faa62cf4be34,train
4910,TOX841,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1OC,0.0,valid,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1OC,COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1OC,O=C1CC(c2ccccc2)Oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc21,0,,included_representative,M_a3c9cd2e3947c096,calibration
4911,TOX843,CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC,,valid,CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC,CCCCCC=CCC=CCCCCCCCC(=O)OC,__ACYCLIC__,0,,missing_label,,
4912,TOX22097,CC1OC1C1CCC2(C)OC2C1,0.0,valid,CC1OC1C1CCC2(C)OC2C1,CC1OC1C1CCC2(C)OC2C1,C1CC2OC2CC1C1CO1,0,,included_representative,M_a663d1fb1ce1e7bb,calibration
4913,TOX845,COS(C)(=O)=O,0.0,valid,COS(C)(=O)=O,COS(C)(=O)=O,__ACYCLIC__,0,,included_representative,M_e9c5cecbe1bd00b3,train
4914,TOX844,C=C(C)C(=O)OC,0.0,valid,C=C(C)C(=O)OC,C=C(C)C(=O)OC,__ACYCLIC__,0,,included_representative,M_a6a3a54dd9b87a8a,train
4915,TOX847,Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O,1.0,valid,Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O,Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O,O=C1c2ccccc2C(=O)c2ccccc21,0,,included_representative,M_4c6163c7aff94eaf,test
4916,TOX846,CN(N=O)C(=N)N[N+](=O)[O-],0.0,valid,CN(N=O)C(=N)N[N+](=O)[O-],CN(N=O)C(=N)N[N+](=O)[O-],__ACYCLIC__,0,,included_representative,M_3e8b10b6605ebacb,train
4917,TOX1839,NCc1ccccc1,0.0,valid,NCc1ccccc1,NCc1ccccc1,c1ccccc1,0,,included_representative,M_3629899e49926052,train
4918,TOX1834,O=[N+]([O-])c1ccc(O)cc1,1.0,valid,O=[N+]([O-])c1ccc(O)cc1,O=[N+]([O-])c1ccc(O)cc1,c1ccccc1,0,,consistent_duplicate_collapsed,M_45b4bf14191c6d24,train
4919,TOX1835,CN(C)c1ccc(C=O)cc1,,valid,CN(C)c1ccc(C=O)cc1,CN(C)c1ccc(C=O)cc1,c1ccccc1,0,,missing_label,,
4920,TOX1837,CCN(CC)CCO,0.0,valid,CCN(CC)CCO,CCN(CC)CCO,__ACYCLIC__,0,,included_representative,M_8257181278f65a73,train
4921,TOX1831,Cc1cccc([N+](=O)[O-])c1,0.0,valid,Cc1cccc([N+](=O)[O-])c1,Cc1cccc([N+](=O)[O-])c1,c1ccccc1,0,,included_representative,M_197da78cb4c4e163,train
4922,TOX1832,Cc1ccc(N(C)C)cc1,0.0,valid,Cc1ccc(N(C)C)cc1,Cc1ccc(N(C)C)cc1,c1ccccc1,0,,included_representative,M_904a7fb4e0dd31cc,train
4923,TOX9668,O=[N+]([O-])[O-].[NH4+],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
4924,TOX23988,CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1,,valid,CC1=NC(C)=C(P2(=O)OCC(C)(C)CO2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OCCN(Cc1ccccc1)c1ccccc1,CC1=NC(C)=C(P2(=O)OCC(C)(C)CO2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OCCN(Cc1ccccc1)c1ccccc1,O=C(OCCN(Cc1ccccc1)c1ccccc1)C1C=NC=C(P2(=O)OCCCO2)C1c1ccccc1,0,,missing_label,,
4925,TOX6145,c1ccsc1,0.0,valid,c1ccsc1,c1ccsc1,c1ccsc1,0,,included_representative,M_5ee447ccf47cda95,test
4926,TOX3094,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC,0.0,valid,C#C[C@]1(O)CC[C@H]2C3=C(C=C[C@@]21CC)C1=C(CC3)CC(=O)CC1,C#CC1(O)CCC2C3=C(C=CC21CC)C1=C(CC3)CC(=O)CC1,O=C1CCC2=C(CCC3=C2C=CC2CCCC32)C1,0,,included_representative,M_aa4d4b77875e23d8,calibration
4927,TOX3095,Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1,0.0,valid,Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1,Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1,O=C(NN1CC2CCCC2C1)NS(=O)(=O)c1ccccc1,0,,included_representative,M_746f2299bdd1a4a2,train
4928,TOX3096,COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C,,valid,COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C,COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C,O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCN2C(=O)Cc3ccccc3C2=O)cc1,0,,missing_label,,
4929,TOX3097,Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NN3CCCCCC3)cc2)no1,0.0,valid,Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NN3CCCCCC3)cc2)no1,Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NN3CCCCCC3)cc2)no1,O=C(NN1CCCCCC1)NS(=O)(=O)c1ccc(CCNC(=O)c2ccon2)cc1,0,,included_representative,M_d587191e11d166bb,train
4930,TOX24475,CC(C)[C@H]1CC[C@@H](C)CC1=O,0.0,valid,CC(C)C1CC[C@@H](C)CC1=O,CC1CCC(C(C)C)C(=O)C1,O=C1CCCCC1,0,,included_representative,M_7543525c34eeafad,test
4931,TOX6141,O=C(O)CS,0.0,valid,O=C(O)CS,O=C(O)CS,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_ec09b9d1e20f291f,train
4932,TOX7570,COC1CCC=CO1,0.0,valid,COC1CCC=CO1,COC1CCC=CO1,C1=COCCC1,0,,included_representative,M_2eed19a1c9451b23,calibration
4933,TOX7577,CC(CO)(CO)C(=O)O,0.0,valid,CC(CO)(CO)C(=O)O,CC(CO)(CO)C(=O)O,__ACYCLIC__,0,,included_representative,M_09b2a57500ab8c8c,train
4934,TOX7579,OCCOCCOCCOCCOCCO,0.0,valid,OCCOCCOCCOCCOCCO,OCCOCCOCCOCCOCCO,__ACYCLIC__,0,,included_representative,M_78bfe2fd96eab10b,train
4935,TOX24471,COC(=O)c1cccnc1,0.0,valid,COC(=O)c1cccnc1,COC(=O)c1cccnc1,c1ccncc1,0,,included_representative,M_77d8a2691cabdc2e,train
4936,TOX26009,CC1=C2N=C(C=C3N=C(C(C)=C4N([Co+]C[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](O)[C@@H]5O)C(C(CC(N)=O)C4(C)CCC(=O)NCC(C)OP(=O)([O-])O[C@@H]4[C@@H](CO)O[C@H](n5cnc6cc(C)c(C)cc65)[C@@H]4O)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C3(C)C)C(CCC(N)=O)C2(C)CC(N)=O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
4937,TOX26008,CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O,1.0,valid,CC(C)CC1NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O,CC(C)CC1NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O,O=C1CNC(=O)CNC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)CN1,0,,included_representative,M_96c1854d54dbbd02,train
4938,TOX26007,CNCc1ccccc1,0.0,valid,CNCc1ccccc1,CNCc1ccccc1,c1ccccc1,0,,included_representative,M_6c26fecda00a68a0,train
4939,TOX26003,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,,valid,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,c1ccc(C2OCc3ccccc32)cc1,0,,missing_label,,
4940,TOX26000,C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C,,valid,C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C,CC1C2CCC3C4CC=C5CC(N(C)C)CCC5(C)C4CCC32CN1C,C1=C2CCCCC2C2CCC34CNCC3CCC4C2C1,0,,missing_label,,
4941,TOX27603,CC(C)CC(=O)OCc1ccccc1,0.0,valid,CC(C)CC(=O)OCc1ccccc1,CC(C)CC(=O)OCc1ccccc1,c1ccccc1,0,,included_representative,M_a7463ae046ce7bd1,train
4942,TOX27601,CC(C)(O)Cc1ccccc1,0.0,valid,CC(C)(O)Cc1ccccc1,CC(C)(O)Cc1ccccc1,c1ccccc1,0,,included_representative,M_5a76a9061559d5cf,train
4943,TOX27606,CCC(=O)OC/C=C/c1ccccc1,0.0,valid,CCC(=O)OC/C=C/c1ccccc1,CCC(=O)OCC=Cc1ccccc1,c1ccccc1,0,,included_representative,M_7c5be3e01517eaea,train
4944,TOX27355,NC(=O)Cn1c(=O)cc(CCN2CCN(c3nccc4sccc34)CC2)c2ccc(F)cc21,,valid,NC(=O)Cn1c(=O)cc(CCN2CCN(c3nccc4sccc34)CC2)c2ccc(F)cc21,NC(=O)Cn1c(=O)cc(CCN2CCN(c3nccc4sccc34)CC2)c2ccc(F)cc21,O=c1cc(CCN2CCN(c3nccc4sccc34)CC2)c2ccccc2[nH]1,0,,missing_label,,
4945,TOX27604,CCCC(=O)OCCc1ccccc1,0.0,valid,CCCC(=O)OCCc1ccccc1,CCCC(=O)OCCc1ccccc1,c1ccccc1,0,,included_representative,M_eafd1163c90913fb,train
4946,TOX27605,O=C(C=Cc1ccccc1)OCCc1ccccc1,,valid,O=C(C=Cc1ccccc1)OCCc1ccccc1,O=C(C=Cc1ccccc1)OCCc1ccccc1,O=C(C=Cc1ccccc1)OCCc1ccccc1,0,,missing_label,,
4947,TOX27358,COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1,0.0,valid,COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)CC3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1,COc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CC(O)CC3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1,O=C1N(S(=O)(=O)c2ccccc2)c2ccccc2C1(c1ccccc1)N1CCCC1,0,,included_representative,M_9c8c758478f69c00,test
4948,TOX27359,O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2,,valid,O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2,O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2,O=C(Oc1ccccc1)N1CCN2CCC1CC2,0,,missing_label,,
4949,TOX27608,CC(C)C(=O)OCC=Cc1ccccc1,0.0,valid,CC(C)C(=O)OCC=Cc1ccccc1,CC(C)C(=O)OCC=Cc1ccccc1,c1ccccc1,0,,included_representative,M_3f5878e29f0818b5,train
4950,TOX27609,CCCCC1CCC(=O)O1,0.0,valid,CCCCC1CCC(=O)O1,CCCCC1CCC(=O)O1,O=C1CCCO1,0,,included_representative,M_98c90c7e65fad889,train
4951,TOX25779,NCCS,0.0,valid,NCCS,NCCS,__ACYCLIC__,0,,included_representative,M_c06d63669cfde8c7,train
4952,TOX2871,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,0.0,valid,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,O=S1(=O)NC(C2CC3C=CC2C3)Nc2ccccc21,0,,included_representative,M_1a59d58a780348ea,calibration
4953,TOX2870,N[C@@H]1CONC1=O,0.0,valid,NC1CONC1=O,NC1CONC1=O,O=C1CCON1,0,,included_representative,M_0adce2ce09f77534,calibration
4954,TOX2872,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,,valid,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,C1=Cc2ccccc2C(=C2CCNCC2)c2ccccc21,0,,missing_label,,
4955,TOX26191,O=C(OC1CN2CCC1CC2)c1ccccc1,0.0,valid,O=C(OC1CN2CCC1CC2)c1ccccc1,O=C(OC1CN2CCC1CC2)c1ccccc1,O=C(OC1CN2CCC1CC2)c1ccccc1,0,,included_representative,M_e564cbf8359491b8,calibration
4956,TOX26193,Cc1ccc2c(c1)C1CN(C)CCC1N2,0.0,valid,Cc1ccc2c(c1)C1CN(C)CCC1N2,Cc1ccc2c(c1)C1CN(C)CCC1N2,c1ccc2c(c1)NC1CCNCC21,0,,included_representative,M_ea9344c147c312f4,train
4957,TOX26627,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,0.0,valid,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,O=S(=O)(Nc1nc(-c2ncccn2)ncc1Oc1ccccc1)c1ccccc1,0,,included_representative,M_8cbcb186e038a5a0,calibration
4958,TOX26194,O=C1CCCCC1CN1CCCCC1,0.0,valid,O=C1CCCCC1CN1CCCCC1,O=C1CCCCC1CN1CCCCC1,O=C1CCCCC1CN1CCCCC1,0,,included_representative,M_f6234f8ca1dc58af,test
4959,TOX6029,CC1=CC(=O)/C(=C(/C)[O-])C(=O)O1,0.0,valid,CC(=O)c1c(O)cc(C)oc1=O,CC(=O)c1c(O)cc(C)oc1=O,O=c1cccco1,0,,consistent_duplicate_collapsed,M_a8d92e098fbbe0cc,test
4960,TOX6022,Nc1ccc([As](=O)([O-])O)cc1,0.0,unsupported_parent_element,,,,0,,unsupported_parent_element,,
4961,TOX9036,CCCCCCCc1ccc(O)cc1,1.0,valid,CCCCCCCc1ccc(O)cc1,CCCCCCCc1ccc(O)cc1,c1ccccc1,0,,included_representative,M_8d05c407e75e9185,train
4962,TOX26196,O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12,0.0,valid,O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O,OC1COC2C(O)COC12,C1CC2OCCC2O1,0,,included_representative,M_22185bb7a58236fe,calibration
4963,TOX20372,Fc1ccc(C2(Cn3cncn3)OC2c2ccccc2Cl)cc1,,valid,Fc1ccc(C2(Cn3cncn3)OC2c2ccccc2Cl)cc1,Fc1ccc(C2(Cn3cncn3)OC2c2ccccc2Cl)cc1,c1ccc(C2OC2(Cn2cncn2)c2ccccc2)cc1,0,,missing_label,,
4964,TOX2918,O[C@H](CBr)[C@@H](O)[C@H](O)[C@H](O)CBr,0.0,valid,O[C@@H]([C@H](O)[C@H](O)CBr)[C@H](O)CBr,OC(CBr)C(O)C(O)C(O)CBr,__ACYCLIC__,0,,included_representative,M_ba9d1bb652e223c2,train
4965,TOX5639,Cc1cccc([N+](=O)[O-])c1C(=O)O,0.0,valid,Cc1cccc([N+](=O)[O-])c1C(=O)O,Cc1cccc([N+](=O)[O-])c1C(=O)O,c1ccccc1,0,,included_representative,M_2b2a3b58580b134b,train
4966,TOX2912,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I,0.0,valid,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,c1ccccc1,0,,included_representative,M_9b966b43664a57b3,train
4967,TOX5633,Cc1ccc(N)cc1[N+](=O)[O-],0.0,valid,Cc1ccc(N)cc1[N+](=O)[O-],Cc1ccc(N)cc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_a9bbc69cea45d149,train
4968,TOX2910,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,valid,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,OCC1OC(O)C(O)C(O)C1O,C1CCOCC1,0,,included_representative,M_a3dab45fca948729,calibration
4969,TOX5637,Cc1c(C(=O)O)cccc1[N+](=O)[O-],0.0,valid,Cc1c(C(=O)O)cccc1[N+](=O)[O-],Cc1c(C(=O)O)cccc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_802572c28f3f2189,train
4970,TOX2914,CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1,0.0,valid,CC1=NS(=O)(=O)c2cc(Cl)ccc2N1,CC1=NS(=O)(=O)c2cc(Cl)ccc2N1,O=S1(=O)N=CNc2ccccc21,0,,included_representative,M_9d74139dbe23507b,test
4971,TOX2915,NC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)O1,0.0,valid,NC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)O1,NCC1CCC(N)C(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)O1,C1CCC(OC2CCCC(OC3CCCCO3)C2)OC1,0,,included_representative,M_834824899f5b0620,calibration
4972,TOX26911,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21,0.0,valid,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21,c1ccc2[nH]c(N3CCCNCC3)nc2c1,0,,included_representative,M_06eb415f5bab2de4,calibration
4973,TOX26910,NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl,,valid,NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl,NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl,c1csc(CNc2ccccc2-c2nn[nH]n2)c1,0,,missing_label,,
4974,TOX26913,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2,0.0,valid,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CC1Cc3cc(OC)c(OC)cc31)CC2,O=C1Cc2ccccc2CCN1CCCNCC1Cc2ccccc21,0,,included_representative,M_e74b9ebbec02de41,test
4975,TOX26912,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,0.0,valid,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)N(C)CC1C(=O)O,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)N(C)CC1C(=O)O,O=C(CNCCCc1ccccc1)N1CCNC1=O,0,,included_representative,M_8402e5296425d0f9,calibration
4976,TOX26915,CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)[O-],0.0,valid,CC1(C)CC1C(=O)N=C(CCCCCSCC(N)C(=O)O)C(=O)O,CC1(C)CC1C(=O)N=C(CCCCCSCC(N)C(=O)O)C(=O)O,C1CC1,0,,included_representative,M_d9c7ee37cbbf815e,train
4977,TOX26914,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O,0.0,valid,CCOC(=O)C(CCc1ccccc1)NC1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O,CCOC(=O)C(CCc1ccccc1)NC1CSC(c2cccs2)CN(CC(=O)O)C1=O,O=C1NCC(c2cccs2)SCC1NCCCc1ccccc1,0,,included_representative,M_b0f2bf0c3da4ab5a,calibration
4978,TOX26917,CCCCC/C=C\CCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@H](C(=O)O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O,,valid,CCCCC/C=C\CCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)C(N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3C(C(=O)O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O,CCCCCC=CCCC(=O)NC1C(Oc2c3cc4cc2Oc2ccc(cc2Cl)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C2NC(=O)C(NC(=O)C4NC(=O)C4NC(=O)C(Cc5ccc(c(Cl)c5)O3)NC(=O)C(N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3C(C(=O)O)NC2=O)OC(CO)C(O)C1O,O=C1Cc2cccc(c2)Oc2cccc(c2)C2NC(=O)C(Cc3ccc(cc3)Oc3cc4cc(c3OC3CCCCO3)Oc3ccc(cc3)C(OC3CCCCO3)C3NC(=O)C(NC(=O)C4NC2=O)c2cccc(c2)-c2c(cccc2OC2CCCCO2)CNC3=O)N1,0,,missing_label,,
4979,TOX451,S=C(NC1CCCCC1)NC1CCCCC1,1.0,valid,S=C(NC1CCCCC1)NC1CCCCC1,S=C(NC1CCCCC1)NC1CCCCC1,S=C(NC1CCCCC1)NC1CCCCC1,0,,included_representative,M_12652db2e66d8605,train
4980,TOX22203,CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-],0.0,valid,CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-],CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_db70f933df9972b9,train
4981,TOX22206,CCCCCCCCCCCCN1CCCC1=O,,valid,CCCCCCCCCCCCN1CCCC1=O,CCCCCCCCCCCCN1CCCC1=O,O=C1CCCN1,0,,missing_label,,
4982,TOX22209,CCCCCCCCN(C)CCCCCCCC,0.0,valid,CCCCCCCCN(C)CCCCCCCC,CCCCCCCCN(C)CCCCCCCC,__ACYCLIC__,0,,included_representative,M_c316cf4e361d81c8,train
4983,TOX22208,CNC(=O)C(c1ccccc1)c1ccccc1,0.0,valid,CNC(=O)C(c1ccccc1)c1ccccc1,CNC(=O)C(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_44767dd4910cb697,calibration
4984,TOX31493,CCOC(=O)N1CCC(=O)CC1,,valid,CCOC(=O)N1CCC(=O)CC1,CCOC(=O)N1CCC(=O)CC1,O=C1CCNCC1,0,,missing_label,,
4985,TOX14232,CC(Oc1cccc(Cl)c1)C(=O)O,0.0,valid,CC(Oc1cccc(Cl)c1)C(=O)O,CC(Oc1cccc(Cl)c1)C(=O)O,c1ccccc1,0,,included_representative,M_78717afdab720340,train
4986,TOX24989,O=Cc1ccc(F)c(Br)c1,0.0,valid,O=Cc1ccc(F)c(Br)c1,O=Cc1ccc(F)c(Br)c1,c1ccccc1,0,,included_representative,M_bfadb7a8692a318a,train
4987,TOX28959,O=C(O)c1cccc(/C=C2/C[C@H]3[C@H](C[C@@H](O)[C@@H]3/C=C/[C@@H](O)C3CCCCC3)O2)c1,,valid,O=C(O)c1cccc(/C=C2/C[C@@H]3[C@@H](/C=C/[C@@H](O)C4CCCCC4)[C@H](O)C[C@@H]3O2)c1,O=C(O)c1cccc(C=C2CC3C(CC(O)C3C=CC(O)C3CCCCC3)O2)c1,C(=CC1CCC2OC(=Cc3ccccc3)CC12)CC1CCCCC1,0,,missing_label,,
4988,TOX28958,O=C(O)c1ccccc1S,0.0,valid,O=C(O)c1ccccc1S,O=C(O)c1ccccc1S,c1ccccc1,0,,included_representative,M_0b45e4c87623aa74,train
4989,TOX24985,C=COCCOCCOC=C,0.0,valid,C=COCCOCCOC=C,C=COCCOCCOC=C,__ACYCLIC__,0,,included_representative,M_e8c520ba3a293f6a,train
4990,TOX28955,CS(=O)(=O)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)COc1ccccc1,0.0,valid,CS(=O)(=O)NC(=O)CCC/C=C\CC1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)COc1ccccc1,CS(=O)(=O)NC(=O)CCCC=CCC1C(=O)CC(O)C1C=CC(O)COc1ccccc1,O=C1CCC(C=CCCOc2ccccc2)C1,0,,included_representative,M_b89479e87e862824,train
4991,TOX28954,OCC(O)COc1ccc(Cl)cc1,0.0,valid,OCC(O)COc1ccc(Cl)cc1,OCC(O)COc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_3773dbdbc8c94a23,train
4992,TOX24980,CN(C)CCCNCCC#N,0.0,valid,CN(C)CCCNCCC#N,CN(C)CCCNCCC#N,__ACYCLIC__,0,,included_representative,M_5e8f14ef7fc04656,train
4993,TOX24981,O=P(O)(O)Oc1ccccc1,0.0,valid,O=P(O)(O)Oc1ccccc1,O=P(O)(O)Oc1ccccc1,c1ccccc1,0,,included_representative,M_3f1e715b3ea39c57,train
4994,TOX24982,CN(C1CCCCC1)S(=O)(=O)c1ccccc1N,,valid,CN(C1CCCCC1)S(=O)(=O)c1ccccc1N,CN(C1CCCCC1)S(=O)(=O)c1ccccc1N,O=S(=O)(NC1CCCCC1)c1ccccc1,0,,missing_label,,
4995,TOX24983,C=CC(=O)OCCOCCOCC,0.0,valid,C=CC(=O)OCCOCCOCC,C=CC(=O)OCCOCCOCC,__ACYCLIC__,0,,included_representative,M_7958441093ba4e75,train
4996,TOX1248,C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1,,valid,C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4C2C3=O)O1,C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1,O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3,0,,missing_label,,
4997,TOX1247,N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1,1.0,valid,N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1,N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1,N=C1C=CC(=C(c2ccccc2)c2ccccc2)C=C1,0,,included_representative,M_b880a19706d9c377,train
4998,TOX1246,Cc1cc(C(=C2C=CC(=N)C=C2)c2ccc(N)cc2)ccc1N,1.0,valid,CC1=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=CC1=N,CC1=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=CC1=N,N=C1C=CC(=C(c2ccccc2)c2ccccc2)C=C1,0,,included_representative,M_22c5584468e42671,train
4999,TOX1244,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,1.0,valid,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,O=C1C=CC=CCCCCCCCCC=COC2Oc3ccc4cc(c(C=NN5CCNCC5)cc4c3C2=O)N1,0,,included_representative,M_334fad1a3cc12a75,train
5000,TOX1243,CC/N=c1/cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C,,valid,CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C,CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C,N=c1ccc2c(-c3ccccc3)c3ccccc3oc-2c1,0,,missing_label,,
5001,TOX1241,CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,0.0,valid,CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,C1=CCCCC1,0,,included_representative,M_468e162540e31a90,calibration
5002,TOX1240,CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,0.0,valid,CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,C1=CCCCC1,0,,included_representative,M_0657d61860bc376f,calibration
5003,TOX7370,CO[Si](C)(OC)OC,,valid,CO[Si](C)(OC)OC,CO[Si](C)(OC)OC,__ACYCLIC__,0,,missing_label,,
5004,TOX18694,O=C1Nc2ccccc2C1=O,,valid,O=C1Nc2ccccc2C1=O,O=C1Nc2ccccc2C1=O,O=C1Nc2ccccc2C1=O,0,,missing_label,,
5005,TOX1799,CCN(CC)C1CCCCC1,0.0,valid,CCN(CC)C1CCCCC1,CCN(CC)C1CCCCC1,C1CCCCC1,0,,included_representative,M_b4b2e41c2d1e36c7,calibration
5006,TOX1798,c1ccc2ncccc2c1,0.0,valid,c1ccc2ncccc2c1,c1ccc2ncccc2c1,c1ccc2ncccc2c1,0,,included_representative,M_a8daf8c5800683ab,train
5007,TOX25851,CCC(=O)c1c(O)cc(O)cc1O,1.0,valid,CCC(=O)c1c(O)cc(O)cc1O,CCC(=O)c1c(O)cc(O)cc1O,c1ccccc1,0,,included_representative,M_8876edb384ccf0fb,train
5008,TOX1790,O=[N+]([O-])c1ccccc1O,0.0,valid,O=[N+]([O-])c1ccccc1O,O=[N+]([O-])c1ccccc1O,c1ccccc1,0,,included_representative,M_1ea98b6395e7bfaa,train
5009,TOX1793,Oc1cccc2ccccc12,1.0,valid,Oc1cccc2ccccc12,Oc1cccc2ccccc12,c1ccc2ccccc2c1,0,,included_representative,M_f01d5eea6944d14f,test
5010,TOX1060,O=NN1CCCCC1,0.0,valid,O=NN1CCCCC1,O=NN1CCCCC1,C1CCNCC1,0,,included_representative,M_bd8014e536457362,test
5011,TOX1795,O=c1c2ccccc2oc2ccccc12,0.0,valid,O=c1c2ccccc2oc2ccccc12,O=c1c2ccccc2oc2ccccc12,O=c1c2ccccc2oc2ccccc12,0,,included_representative,M_5464dd1c03231261,train
5012,TOX1065,Cc1ccccc1N=O,0.0,valid,Cc1ccccc1N=O,Cc1ccccc1N=O,c1ccccc1,0,,included_representative,M_da57761d5c394752,train
5013,TOX25856,O=C(O)CN(CC(=O)O)CC1=CC2C(=CC1=O)Oc1cc(O)c(CN(CC(=O)O)CC(=O)O)cc1C21OC(=O)c2ccccc21,,valid,O=C(O)CN(CC(=O)O)Cc1cc2c(cc1O)Oc1cc(O)c(CN(CC(=O)O)CC(=O)O)cc1C21OC(=O)c2ccccc21,O=C(O)CN(CC(=O)O)Cc1cc2c(cc1O)Oc1cc(O)c(CN(CC(=O)O)CC(=O)O)cc1C21OC(=O)c2ccccc21,O=C1OC2(c3ccccc3Oc3ccccc32)c2ccccc21,0,,missing_label,,
5014,TOX694,CN(C)P(=O)(N(C)C)N(C)C,0.0,valid,CN(C)P(=O)(N(C)C)N(C)C,CN(C)P(=O)(N(C)C)N(C)C,__ACYCLIC__,0,,included_representative,M_7b384a95b812e6b0,train
5015,TOX696,CCCCCC(N)=O,0.0,valid,CCCCCC(N)=O,CCCCCC(N)=O,__ACYCLIC__,0,,included_representative,M_81abbe96a2364181,train
5016,TOX697,CCCCCCOc1cc(C)c(O)c(C)c1C,1.0,valid,CCCCCCOc1cc(C)c(O)c(C)c1C,CCCCCCOc1cc(C)c(O)c(C)c1C,c1ccccc1,0,,included_representative,M_e38f8d785d846fdd,train
5017,TOX690,Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl,1.0,valid,Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl,Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_41cf93705215b50f,calibration
5018,TOX7086,CCCCCCC(O)CCCCCCCCCCC(=O)OC,0.0,valid,CCCCCCC(O)CCCCCCCCCCC(=O)OC,CCCCCCC(O)CCCCCCCCCCC(=O)OC,__ACYCLIC__,0,,included_representative,M_21680b527e35f1d2,train
5019,TOX7085,CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC,0.0,valid,CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC,CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC,__ACYCLIC__,0,,included_representative,M_14a8ea03413127e1,train
5020,TOX7084,CC(C)OC(=S)[S-],,valid,CC(C)OC(=S)S,CC(C)OC(=S)S,__ACYCLIC__,0,,missing_label,,
5021,TOX2265,CCc1cccc(CC)c1N(COC)C(=O)CCl,,valid,CCc1cccc(CC)c1N(COC)C(=O)CCl,CCc1cccc(CC)c1N(COC)C(=O)CCl,c1ccccc1,0,,missing_label,,
5022,TOX2267,CNC(=O)ON=C(C)SC,0.0,valid,CNC(=O)ON=C(C)SC,CNC(=O)ON=C(C)SC,__ACYCLIC__,0,,included_representative,M_1aa6d47a8b92e9b7,train
5023,TOX24328,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,0.0,valid,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O,O=C1CC(c2ccccc2)Oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc21,0,,included_representative,M_38c431fa0bf552be,calibration
5024,TOX3792,Cc1ccc([N+](=O)[O-])cc1,0.0,valid,Cc1ccc([N+](=O)[O-])cc1,Cc1ccc([N+](=O)[O-])cc1,c1ccccc1,0,,included_representative,M_4a1b4824ef248756,train
5025,TOX24458,O=S(=O)([O-])CCN1CCN(CCO)CC1,0.0,valid,O=S(=O)(O)CCN1CCN(CCO)CC1,O=S(=O)(O)CCN1CCN(CCO)CC1,C1CNCCN1,0,,included_representative,M_05d7a12aadd8163c,calibration
5026,TOX24459,Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br,,valid,Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br,Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br,O=S1(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc21,0,,missing_label,,
5027,TOX3796,N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO,1.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
5028,TOX3794,C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,,valid,C[C@]12CC(C=O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,CC12CC(C=O)C(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O,O=C1CCC2C(CCC3C4CCCC4CCC23)C1,0,,missing_label,,
5029,TOX21133,O=C(CCCCCCC(=O)Nc1ccccc1)NO,0.0,valid,O=C(CCCCCCC(O)=NO)Nc1ccccc1,O=C(CCCCCCC(O)=NO)Nc1ccccc1,c1ccccc1,0,,included_representative,M_da5e4ae9d5a52ea2,train
5030,TOX24450,CCCOC(OCCC)OCCC,0.0,valid,CCCOC(OCCC)OCCC,CCCOC(OCCC)OCCC,__ACYCLIC__,0,,included_representative,M_57a48918a3e1ce14,train
5031,TOX24451,COC(=O)CCCCC(=O)O,,valid,COC(=O)CCCCC(=O)O,COC(=O)CCCCC(=O)O,__ACYCLIC__,0,,missing_label,,
5032,TOX24456,Nc1cc[nH]c(=O)n1,0.0,valid,Nc1cc[nH]c(=O)n1,Nc1cc[nH]c(=O)n1,O=c1nccc[nH]1,0,,included_representative,M_b17903289da47204,train
5033,TOX21137,CC[N+](CC)(CC)CC,0.0,valid,CC[N+](CC)(CC)CC,CC[N+](CC)(CC)CC,__ACYCLIC__,0,,included_representative,M_b88c5257c97de4a4,train
5034,TOX24454,CCOC(=O)CC(=O)CCl,,valid,CCOC(=O)CC(=O)CCl,CCOC(=O)CC(=O)CCl,__ACYCLIC__,0,,missing_label,,
5035,TOX24455,C=C(C)C(=O)OCCCCCCOC(=O)C(=C)C,0.0,valid,C=C(C)C(=O)OCCCCCCOC(=O)C(=C)C,C=C(C)C(=O)OCCCCCCOC(=O)C(=C)C,__ACYCLIC__,0,,included_representative,M_e001b6b4a769eca2,train
5036,TOX25588,CNCCc1ccccn1,,valid,CNCCc1ccccn1,CNCCc1ccccn1,c1ccncc1,0,,missing_label,,
5037,TOX25587,C[C@H](C(=O)[O-])c1cccc(Oc2ccccc2)c1.C[C@H](C(=O)[O-])c1cccc(Oc2ccccc2)c1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
5038,TOX25586,CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O,,multiple_carbon_fragments,,,,0,,missing_label,,
5039,TOX25585,NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H](c4ccccc4)S(=O)(=O)[O-])[C@@H]3SC2)cc1,0.0,valid,NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)C(c4ccccc4)S(=O)(=O)[O-])[C@@H]3SC2)cc1,NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)C(c4ccccc4)S(=O)(=O)[O-])C3SC2)cc1,O=C(Cc1ccccc1)NC1C(=O)N2C=C(C[n+]3ccccc3)CSC12,0,,included_representative,M_478e82ef4c753570,test
5040,TOX25584,CNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F,1.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
5041,TOX25583,Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO,,multiple_carbon_fragments,,,,0,,missing_label,,
5042,TOX25582,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O.COC(N)(CO)CO,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
5043,TOX25581,CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],0.0,valid,CC1(C)S[C@@H]2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)O,CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)O,O=C(NC1C(=O)N2CCSC12)C(NC(=O)N1CCNC1=O)c1ccccc1,0,,included_representative,M_f2bc9382c1c5c3e7,test
5044,TOX25580,C[C@H](N)[C@H](O)c1cccc(O)c1,,valid,C[C@H](N)[C@H](O)c1cccc(O)c1,CC(N)C(O)c1cccc(O)c1,c1ccccc1,0,,missing_label,,
5045,TOX470,c1cc(OCC2CO2)cc(OCC2CO2)c1,0.0,valid,c1cc(OCC2CO2)cc(OCC2CO2)c1,c1cc(OCC2CO2)cc(OCC2CO2)c1,c1cc(OCC2CO2)cc(OCC2CO2)c1,0,,included_representative,M_2defa62b0afefe37,test
5046,TOX474,O=C1CCc2ccccc2O1,0.0,valid,O=C1CCc2ccccc2O1,O=C1CCc2ccccc2O1,O=C1CCc2ccccc2O1,0,,included_representative,M_0d99afdbd9fe6caf,train
5047,TOX478,CC1(C)OC(=O)NC1=O,0.0,valid,CC1(C)OC(=O)NC1=O,CC1(C)OC(=O)NC1=O,O=C1COC(=O)N1,0,,included_representative,M_8bd58ec52a57ffd9,test
5048,TOX479,CNC(=O)CSP(=S)(OC)OC,0.0,valid,CNC(=O)CSP(=S)(OC)OC,CNC(=O)CSP(=S)(OC)OC,__ACYCLIC__,0,,included_representative,M_cf3a3e568e35c3f6,train
5049,TOX1342,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,1.0,valid,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,c1ccc(Sc2ccccc2)cc1,0,,consistent_duplicate_collapsed,M_ef6afcf3bb3686fd,test
5050,TOX5830,BrC(Br)C(Br)(Br)Br,0.0,valid,BrC(Br)C(Br)(Br)Br,BrC(Br)C(Br)(Br)Br,__ACYCLIC__,0,,included_representative,M_f9c330ac5d2c137c,train
5051,TOX3132,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O,0.0,valid,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O,O=S1(=O)NCNc2ccccc21,0,,included_representative,M_1fc3c52caa6e2d4c,calibration
5052,TOX5839,Clc1ccc(C(Cl)(Cl)Cl)c(Cl)c1,,valid,Clc1ccc(C(Cl)(Cl)Cl)c(Cl)c1,Clc1ccc(C(Cl)(Cl)Cl)c(Cl)c1,c1ccccc1,0,,missing_label,,
5053,TOX22448,CCCCNc1ccc(C(=O)OCCN(C)C)cc1,0.0,valid,CCCCNc1ccc(C(=O)OCCN(C)C)cc1,CCCCNc1ccc(C(=O)OCCN(C)C)cc1,c1ccccc1,0,,included_representative,M_e9d1635b02ca7c48,train
5054,TOX25323,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1,0.0,valid,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1,O=C(CCN1CCCCC1)c1ccccc1,0,,included_representative,M_e445a997eb4fa17d,calibration
5055,TOX6566,COC(=O)C1CCC(C(=O)OC)CC1,0.0,valid,COC(=O)C1CCC(C(=O)OC)CC1,COC(=O)C1CCC(C(=O)OC)CC1,C1CCCCC1,0,,included_representative,M_08c538d69176a05a,calibration
5056,TOX22441,CNC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C,,valid,CNC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C,CNC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C,c1ccccc1,0,,missing_label,,
5057,TOX25320,CCC(C)(CN(C)C)OC(=O)c1ccccc1,0.0,valid,CCC(C)(CN(C)C)OC(=O)c1ccccc1,CCC(C)(CN(C)C)OC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_0da79583143f068b,train
5058,TOX6563,CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO,,valid,CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO,CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO,__ACYCLIC__,0,,missing_label,,
5059,TOX25326,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,,valid,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,c1ccc(CNc2ncccn2)cc1,0,,missing_label,,
5060,TOX25325,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC,,valid,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC,c1ccccc1,0,,missing_label,,
5061,TOX25324,O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1,0.0,valid,O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1,O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1,O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1,0,,included_representative,M_3a8207c0c0b4eb20,test
5062,TOX16496,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,0.0,valid,C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3CC[C@@]21CC,C#CC1(O)CCC2C3CC=C4CC(=O)CCC4C3CCC21CC,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_96915a23bc810ace,train
5063,TOX15616,O=[N+]([O-])c1ccccc1[O-],0.0,valid,O=[N+]([O-])c1ccccc1O,O=[N+]([O-])c1ccccc1O,c1ccccc1,0,,consistent_duplicate_collapsed,M_1ea98b6395e7bfaa,train
5064,TOX587,CCOC(=O)CBr,0.0,valid,CCOC(=O)CBr,CCOC(=O)CBr,__ACYCLIC__,0,,included_representative,M_dbda28347183c8af,train
5065,TOX26710,NCC(O)c1cccc(O)c1,0.0,valid,NCC(O)c1cccc(O)c1,NCC(O)c1cccc(O)c1,c1ccccc1,0,,included_representative,M_e0ae5b42e2860806,train
5066,TOX6212,Oc1cc(Cl)c(Cl)c(Cl)c1,1.0,valid,Oc1cc(Cl)c(Cl)c(Cl)c1,Oc1cc(Cl)c(Cl)c(Cl)c1,c1ccccc1,0,,included_representative,M_768dd7c67db3069d,train
5067,TOX26218,CC(O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0,valid,CC(O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,CC(O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,C1CCC2C(C1)CCC1C3CCCC3CCC21,0,,included_representative,M_840fedcd9a9929db,train
5068,TOX26748,C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21,0.0,valid,C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c21,C=CCn1c(=O)n(C2OC(CO)C(O)C2O)c2[nH]c(N)nc(=O)c21,O=c1nc[nH]c2c1[nH]c(=O)n2C1CCCO1,0,,included_representative,M_9d613558627c91a5,test
5069,TOX26749,CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C,,valid,CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C,CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O)CC1(C)C,C(=CC=CC=CC=CC=CC1C=CCCC1)C=CC=CC=CC=CC1=CCCCC1,0,,missing_label,,
5070,TOX26744,CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N,,valid,CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N,CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N,c1ccc(OCCCNCCc2c[nH]c3ccccc23)cc1,0,,missing_label,,
5071,TOX26213,CCOc1cc(-c2nccc3cc(OC)c(OC)cc23)cc(OCC)c1OCC,0.0,valid,CCOc1cc(-c2nccc3cc(OC)c(OC)cc23)cc(OCC)c1OCC,CCOc1cc(-c2nccc3cc(OC)c(OC)cc23)cc(OCC)c1OCC,c1ccc(-c2nccc3ccccc23)cc1,0,,included_representative,M_d184d59c80d98750,train
5072,TOX26210,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0.0,valid,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,CC(=O)OC1(C(C)=O)CCC2C3CC=C4CC(=O)CCC4(C)C3(F)C(O)CC21C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_ee9d8df8b5b71e5f,train
5073,TOX26216,Cc1nc(-c2ccc(Cl)cc2)oc1COC(C)(C)C(=O)O,0.0,valid,Cc1nc(-c2ccc(Cl)cc2)oc1COC(C)(C)C(=O)O,Cc1nc(-c2ccc(Cl)cc2)oc1COC(C)(C)C(=O)O,c1ccc(-c2ncco2)cc1,0,,included_representative,M_deeec9e3c3d26201,test
5074,TOX26217,CN1CCC(OC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)CC1,,valid,CN1CCC(OC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)CC1,CN1CCC(OC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)CC1,O=C(OC1CCNCC1)C(Oc1ccccc1)Oc1ccccc1,0,,missing_label,,
5075,TOX26742,N[Pt]1(N)OC(=O)C2(CCC2)C(=O)O1,,valid,O=C(O)C1(C(=O)O)CCC1,O=C(O)C1(C(=O)O)CCC1,C1CCC1,3,,missing_label,,
5076,TOX26215,CCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,0.0,valid,CCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,CCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,O=S1(=O)NCNc2ccccc21,0,,included_representative,M_3cc9976afeac16f0,calibration
5077,TOX22059,CCCC(=O)OCCC(C)C,0.0,valid,CCCC(=O)OCCC(C)C,CCCC(=O)OCCC(C)C,__ACYCLIC__,0,,included_representative,M_655513076ed6aba7,train
5078,TOX22051,Cc1ccccc1NC(=N)NC(=N)N,,valid,Cc1ccccc1N=C(N)N=C(N)N,Cc1ccccc1N=C(N)N=C(N)N,c1ccccc1,0,,missing_label,,
5079,TOX22052,C1=Cc2ccccc2C1,,valid,C1=Cc2ccccc2C1,C1=Cc2ccccc2C1,C1=Cc2ccccc2C1,0,,missing_label,,
5080,TOX22053,O=C(O)C(=O)Cc1c[nH]c2ccccc12,1.0,valid,O=C(O)C(=O)Cc1c[nH]c2ccccc12,O=C(O)C(=O)Cc1c[nH]c2ccccc12,c1ccc2[nH]ccc2c1,0,,included_representative,M_ddfc85e6d722755c,train
5081,TOX4300,O=[Se](O)O,1.0,no_carbon_parent,,,,0,,no_carbon_parent,,
5082,TOX4303,NC(N)=[Se],0.0,valid,NC(N)=[Se],NC(N)=[Se],__ACYCLIC__,0,,included_representative,M_8b449137bd7cc5d5,train
5083,TOX2652,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,1.0,valid,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,O=C(c1ccccc1)c1coc2ccccc12,0,,included_representative,M_93f8cb3bf9b6c34a,calibration
5084,TOX4304,CCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1=O,0.0,valid,CCCC(=NOCC)C1C(=O)CC(CC(C)SCC)CC1=O,CCCC(=NOCC)C1C(=O)CC(CC(C)SCC)CC1=O,O=C1CCCC(=O)C1,0,,included_representative,M_713bea2d4c7e336a,test
5085,TOX7966,O=C([O-])[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.0,valid,O=C(O)C(O)C(O)C(O)C(O)C(O)CO,O=C(O)C(O)C(O)C(O)C(O)C(O)CO,__ACYCLIC__,0,,included_representative,M_551b6c888cdbd550,train
5086,TOX7963,CC(C)CCCCCCCCCCCCCCC(=O)O,0.0,valid,CC(C)CCCCCCCCCCCCCCC(=O)O,CC(C)CCCCCCCCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_e334325a88bc29ac,train
5087,TOX4046,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,0.0,valid,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,c1ccccc1,0,,included_representative,M_ffadb0d25a7954e3,train
5088,TOX4045,CCOS(=O)(=O)OCC,0.0,valid,CCOS(=O)(=O)OCC,CCOS(=O)(=O)OCC,__ACYCLIC__,0,,included_representative,M_da1a9f6ec5ce0e9b,train
5089,TOX4048,COS(=O)(=O)[O-].Cn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
5090,TOX4049,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1,0.0,valid,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1,O=C(NC(=O)c1ccccc1)Nc1ccccc1,0,,included_representative,M_c3e363d55fc00e2b,train
5091,TOX17697,Cc1ccc(NC=O)c(C)c1,,valid,Cc1ccc(NC=O)c(C)c1,Cc1ccc(NC=O)c(C)c1,c1ccccc1,0,,missing_label,,
5092,TOX27169,Cc1ccc(C=O)s1,0.0,valid,Cc1ccc(C=O)s1,Cc1ccc(C=O)s1,c1ccsc1,0,,included_representative,M_1ac97e6f34676d55,test
5093,TOX27168,CC1(C)C2CCC3(C2)[C@H]1C(=O)CCC3(C)C,0.0,valid,CC1(C)C2CCC3(C2)C1C(=O)CCC3(C)C,CC1(C)C2CCC3(C2)C1C(=O)CCC3(C)C,O=C1CCCC23CCC(CC12)C3,0,,included_representative,M_7bfa1db68abc66e2,calibration
5094,TOX27163,CC(=O)c1ccc2c(c1)CCCC2,0.0,valid,CC(=O)c1ccc2c(c1)CCCC2,CC(=O)c1ccc2c(c1)CCCC2,c1ccc2c(c1)CCCC2,0,,included_representative,M_372ab61123cb3c80,train
5095,TOX27162,C=CC(=O)CCCCC,0.0,valid,C=CC(=O)CCCCC,C=CC(=O)CCCCC,__ACYCLIC__,0,,included_representative,M_1fec8fa1ecf987bb,train
5096,TOX27161,CC(=O)CCc1ccc2c(c1)OCO2,0.0,valid,CC(=O)CCc1ccc2c(c1)OCO2,CC(=O)CCc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,,included_representative,M_96b05742fa3e5970,test
5097,TOX27160,C=CC(C)(CCC=C(C)C)OC(=O)CC(C)C,0.0,valid,C=CC(C)(CCC=C(C)C)OC(=O)CC(C)C,C=CC(C)(CCC=C(C)C)OC(=O)CC(C)C,__ACYCLIC__,0,,included_representative,M_85578f17f393c10c,train
5098,TOX27167,CNC(C)=O,0.0,valid,CNC(C)=O,CNC(C)=O,__ACYCLIC__,0,,included_representative,M_f3943e36607a2a09,train
5099,TOX27166,COc1ccc(CCC(C)=O)cc1,0.0,valid,COc1ccc(CCC(C)=O)cc1,COc1ccc(CCC(C)=O)cc1,c1ccccc1,0,,included_representative,M_dbbf1a3baa70a697,train
5100,TOX27165,Cc1ccc2c(c1)OCC(=O)CO2,0.0,valid,Cc1ccc2c(c1)OCC(=O)CO2,Cc1ccc2c(c1)OCC(=O)CO2,O=C1COc2ccccc2OC1,0,,included_representative,M_da633633b1fee40f,test
5101,TOX27164,CCCC1CCCC(=O)O1,0.0,valid,CCCC1CCCC(=O)O1,CCCC1CCCC(=O)O1,O=C1CCCCO1,0,,included_representative,M_843e7f9c70a3dab6,test
5102,TOX31511,CCOc1ccccc1OCC1CNCCO1,,valid,CCOc1ccccc1OCC1CNCCO1,CCOc1ccccc1OCC1CNCCO1,c1ccc(OCC2CNCCO2)cc1,0,,missing_label,,
5103,TOX31510,COc1ccc2cc(C=O)ccc2c1,,valid,COc1ccc2cc(C=O)ccc2c1,COc1ccc2cc(C=O)ccc2c1,c1ccc2ccccc2c1,0,,missing_label,,
5104,TOX31513,CCN(CC)CC(=O)Nc1c(C)cccc1C(=O)OC,,valid,CCN(CC)CC(=O)Nc1c(C)cccc1C(=O)OC,CCN(CC)CC(=O)Nc1c(C)cccc1C(=O)OC,c1ccccc1,0,,missing_label,,
5105,TOX31512,O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,,valid,O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cccs1,0,,missing_label,,
5106,TOX31515,CC(=O)N(CC(=O)N(C)C)c1ccccc1,,valid,CC(=O)N(CC(=O)N(C)C)c1ccccc1,CC(=O)N(CC(=O)N(C)C)c1ccccc1,c1ccccc1,0,,missing_label,,
5107,TOX31514,O=C(O)C1CCC1,,valid,O=C(O)C1CCC1,O=C(O)C1CCC1,C1CCC1,0,,missing_label,,
5108,TOX31517,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,,valid,CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,O=C(CNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)NCC(=O)N1CCCC1,0,,missing_label,,
5109,TOX31516,CC(Cc1ccccc1)N(C)Cc1ccco1,,valid,CC(Cc1ccccc1)N(C)Cc1ccco1,CC(Cc1ccccc1)N(C)Cc1ccco1,c1ccc(CCNCc2ccco2)cc1,0,,missing_label,,
5110,TOX31519,CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(OC)CC[C@@H]12,,valid,CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(OC)CC[C@@H]12,CCCOc1ccc2c(c1)CCC1C2CCC2(C)C(OC)CCC12,c1ccc2c(c1)CCC1C2CCC2CCCC21,0,,missing_label,,
5111,TOX31518,O=C(CCCCl)c1ccc(F)cc1,,valid,O=C(CCCCl)c1ccc(F)cc1,O=C(CCCCl)c1ccc(F)cc1,c1ccccc1,0,,missing_label,,
5112,TOX20742,C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO,0.0,valid,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,CC12C=CC(=O)C=C1CCC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,0,,included_representative,M_c135415625dda25c,test
5113,TOX20740,Cn1sccc1=O,,valid,Cn1sccc1=O,Cn1sccc1=O,O=c1ccs[nH]1,0,,missing_label,,
5114,TOX21886,CNC(=O)Oc1ccccc1C1OCCO1,,valid,CNC(=O)Oc1ccccc1C1OCCO1,CNC(=O)Oc1ccccc1C1OCCO1,c1ccc(C2OCCO2)cc1,0,,missing_label,,
5115,TOX20747,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,0.0,valid,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,CC(=O)C1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3CCC21C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_44c012eb540ae3dc,train
5116,TOX20745,CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O,0.0,valid,CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O,CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O,c1ccc(OCCCOc2ccccc2)cc1,0,,included_representative,M_b7834eedf126d926,calibration
5117,TOX24841,C=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C(=C)C)cc2)cc1,1.0,valid,C=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C(=C)C)cc2)cc1,C=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C(=C)C)cc2)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_1890702fbd53eaca,calibration
5118,TOX24840,C=C(C)CS(=O)(=O)[O-],0.0,valid,C=C(C)CS(=O)(=O)O,C=C(C)CS(=O)(=O)O,__ACYCLIC__,0,,included_representative,M_06916b855e175555,train
5119,TOX28564,NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N,0.0,valid,NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N,NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_32495104da87d119,test
5120,TOX24842,C[Si](NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1,0.0,valid,C[Si](NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1,C[Si](NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1,C1CCC(N[SiH](NC2CCCCC2)NC2CCCCC2)CC1,0,,included_representative,M_0eac4fe7cdd4bdc2,calibration
5121,TOX24845,CCCCOC(=O)CCS,,valid,CCCCOC(=O)CCS,CCCCOC(=O)CCS,__ACYCLIC__,0,,missing_label,,
5122,TOX24844,CCCCCCCCOCCCN,,valid,CCCCCCCCOCCCN,CCCCCCCCOCCCN,__ACYCLIC__,0,,missing_label,,
5123,TOX24847,CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C,,valid,CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C,CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C,__ACYCLIC__,0,,missing_label,,
5124,TOX24846,O=Cc1ccc(Cl)c([N+](=O)[O-])c1,0.0,valid,O=Cc1ccc(Cl)c([N+](=O)[O-])c1,O=Cc1ccc(Cl)c([N+](=O)[O-])c1,c1ccccc1,0,,included_representative,M_06e3691f158dd26c,train
5125,TOX24849,Nc1nc(=S)[nH][nH]1,0.0,valid,Nc1n[nH]c(=S)[nH]1,Nc1n[nH]c(=S)[nH]1,S=c1[nH]cn[nH]1,0,,included_representative,M_128baa14b01e889f,train
5126,TOX24848,C=CC(=O)NCOCC(C)C,0.0,valid,C=CC(=O)NCOCC(C)C,C=CC(=O)NCOCC(C)C,__ACYCLIC__,0,,included_representative,M_74b8eab8d2433130,train
5127,TOX24668,CC1=Nc2ccc3ccccc3c2C1(C)C,1.0,valid,CC1=Nc2ccc3ccccc3c2C1(C)C,CC1=Nc2ccc3ccccc3c2C1(C)C,C1=Nc2ccc3ccccc3c2C1,0,,included_representative,M_78327ffba378aa8d,train
5128,TOX28569,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,,valid,CC(C)(C)NC(=O)C1CC[C@H]2[C@@H]3C=CC4=CC(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,CC(C)(C)NC(=O)C1CCC2C3C=CC4=CC(C(=O)O)CCC4(C)C3CCC12C,C1=CC2C3CCCC3CCC2C2CCCC=C12,0,,missing_label,,
5129,TOX31638,CC(C)(C)C1CCC(CC2=C(O)C(=O)c3ccccc3C2=O)CC1,,valid,CC(C)(C)C1CCC(=Cc2c(O)c(O)c3ccccc3c2O)CC1,CC(C)(C)C1CCC(=Cc2c(O)c(O)c3ccccc3c2O)CC1,C(=C1CCCCC1)c1ccc2ccccc2c1,0,,missing_label,,
5130,TOX31639,CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(C)CC1C(=O)O,,valid,CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(C)CC1C(=O)O,CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(C)CC1C(=O)O,O=C(CNCCCc1ccccc1)N1CCNC1=O,0,,missing_label,,
5131,TOX31634,Cc1coc2ccccc2c1=O,,valid,Cc1coc2ccccc2c1=O,Cc1coc2ccccc2c1=O,O=c1ccoc2ccccc12,0,,missing_label,,
5132,TOX31635,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,,valid,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,O=c1ccn(C2CC2)c2ccccc12,0,,missing_label,,
5133,TOX31636,CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1CC2,,valid,CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2,CC(C)c1cc2c(cc1S(=O)(=O)O)C1(C)CCCC(C)(C(=O)O)C1CC2,c1ccc2c(c1)CCC1CCCCC21,0,,missing_label,M_b760b5236a92b301,train
5134,TOX31637,Cc1nc2n(c(=O)c1CCN1CCC(C(=O)c3ccc(F)cc3)CC1)CCS2,,valid,Cc1nc2n(c(=O)c1CCN1CCC(C(=O)c3ccc(F)cc3)CC1)CCS2,Cc1nc2n(c(=O)c1CCN1CCC(C(=O)c3ccc(F)cc3)CC1)CCS2,O=C(c1ccccc1)C1CCN(CCc2cnc3n(c2=O)CCS3)CC1,0,,missing_label,,
5135,TOX31630,O=C(O)c1ccc(OCCN2CCCCC2)cc1,,valid,O=C(O)c1ccc(OCCN2CCCCC2)cc1,O=C(O)c1ccc(OCCN2CCCCC2)cc1,c1ccc(OCCN2CCCCC2)cc1,0,,missing_label,,
5136,TOX31631,COC(=O)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F,,valid,COC(=O)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F,COC(=O)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F,c1ccccc1,0,,missing_label,,
5137,TOX31632,O=C1CC(c2ccc(Cl)cc2)CC(=O)N1,,valid,O=C1CC(c2ccc(Cl)cc2)CC(=O)N1,O=C1CC(c2ccc(Cl)cc2)CC(=O)N1,O=C1CC(c2ccccc2)CC(=O)N1,0,,missing_label,,
5138,TOX31633,COc1ccc2c(c1)c(CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1,,valid,COc1ccc2c(c1)c(CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1,COc1ccc2c(c1)c(CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1,O=C(c1ccccc1)n1ccc2ccccc21,0,,missing_label,,
5139,TOX5794,O=[N+]([O-])c1cccc(C(F)(F)F)c1,0.0,valid,O=[N+]([O-])c1cccc(C(F)(F)F)c1,O=[N+]([O-])c1cccc(C(F)(F)F)c1,c1ccccc1,0,,included_representative,M_e147721d324fde17,train
5140,TOX5796,CCCCCCCCC,0.0,valid,CCCCCCCCC,CCCCCCCCC,__ACYCLIC__,0,,included_representative,M_108f43e753510668,train
5141,TOX5791,Cc1ccccc1[N+](=O)[O-],0.0,valid,Cc1ccccc1[N+](=O)[O-],Cc1ccccc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_37e593b796c30890,train
5142,TOX5793,O=[N+]([O-])c1ccccc1C(F)(F)F,0.0,valid,O=[N+]([O-])c1ccccc1C(F)(F)F,O=[N+]([O-])c1ccccc1C(F)(F)F,c1ccccc1,0,,included_representative,M_b92238a0e57e585d,train
5143,TOX1472,CCOC(=O)N(C)N=O,0.0,valid,CCOC(=O)N(C)N=O,CCOC(=O)N(C)N=O,__ACYCLIC__,0,,included_representative,M_3e42492d459f3869,train
5144,TOX1478,C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C,1.0,valid,C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C,C#CC1(O)CCC2C3CCC4=CCCCC4C3CCC21C,C1=C2CCC3C4CCCC4CCC3C2CCC1,0,,included_representative,M_b8cf4f9c47dc6759,train
5145,TOX1479,CC(=O)Nc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2,0.0,valid,CC(=O)Nc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2,CC(=O)Nc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2,c1ccc2c(c1)Cc1ccccc1-2,0,,included_representative,M_8d385535892e513a,test
5146,TOX9260,O=C1NCCN1CCO,0.0,valid,O=C1NCCN1CCO,O=C1NCCN1CCO,O=C1NCCN1,0,,included_representative,M_07e79fbad5ffe185,calibration
5147,TOX9263,CNCCS(=O)(=O)[O-],0.0,valid,CNCCS(=O)(=O)O,CNCCS(=O)(=O)O,__ACYCLIC__,0,,included_representative,M_3f61cbc8999796df,train
5148,TOX9262,CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,,valid,CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,c1ccccc1,0,,missing_label,,
5149,TOX9265,COc1cc(NC(=O)CC(C)=O)c(OC)cc1Cl,0.0,valid,COc1cc(NC(=O)CC(C)=O)c(OC)cc1Cl,COc1cc(NC(=O)CC(C)=O)c(OC)cc1Cl,c1ccccc1,0,,included_representative,M_b8849aa35b78bc8a,train
5150,TOX9267,CCO[Si](CCCCl)(OCC)OCC,1.0,valid,CCO[Si](CCCCl)(OCC)OCC,CCO[Si](CCCCl)(OCC)OCC,__ACYCLIC__,0,,included_representative,M_0c9cebeb365f457d,train
5151,TOX2079,Oc1c(Br)c(Br)c(Br)c(Br)c1Br,1.0,valid,Oc1c(Br)c(Br)c(Br)c(Br)c1Br,Oc1c(Br)c(Br)c(Br)c(Br)c1Br,c1ccccc1,0,,included_representative,M_9bdea3dd72f00692,train
5152,TOX14392,O=C(Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl,,valid,O=C(Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl,O=C(Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl,O=C(Nc1ccccc1-c1ccccc1)c1cccnc1,0,,missing_label,,
5153,TOX2070,CCCCCCCCCCCC(C)=O,0.0,valid,CCCCCCCCCCCC(C)=O,CCCCCCCCCCCC(C)=O,__ACYCLIC__,0,,included_representative,M_aaa6acb965f9408d,train
5154,TOX3081,OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O,0.0,valid,OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O,OCC1OC(O)(CO)C(O)C1O,C1CCOC1,0,,included_representative,M_ae0841a5028ca115,calibration
5155,TOX25136,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,0.0,valid,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,0,,included_representative,M_a05258dd06757540,train
5156,TOX25132,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,0.0,valid,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,0,,included_representative,M_ec574bb4b441547e,train
5157,TOX25133,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,,valid,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2,c1ccc(C2CCc3ccccc3O2)cc1,0,,missing_label,,
5158,TOX25131,c1ccc(C2CC2)c(OCC2=NCCN2)c1,0.0,valid,c1ccc(C2CC2)c(OCC2=NCCN2)c1,c1ccc(C2CC2)c(OCC2=NCCN2)c1,c1ccc(C2CC2)c(OCC2=NCCN2)c1,0,,included_representative,M_5fedb4008109313c,train
5159,TOX25138,Clc1cccc(N2CCNCC2)c1,0.0,valid,Clc1cccc(N2CCNCC2)c1,Clc1cccc(N2CCNCC2)c1,c1ccc(N2CCNCC2)cc1,0,,included_representative,M_4b78822c3cdf3f07,train
5160,TOX25139,NC(Cc1ccc(Cl)cc1)C(=O)O,0.0,valid,NC(Cc1ccc(Cl)cc1)C(=O)O,NC(Cc1ccc(Cl)cc1)C(=O)O,c1ccccc1,0,,included_representative,M_8672460823acadb4,train
5161,TOX68,Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,1.0,valid,Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,O=C1c2ccccc2C(=O)c2ccccc21,0,,included_representative,M_3ce9392f8582e9f8,test
5162,TOX69,Cc1cc(N=Nc2ccccc2C)ccc1N,,valid,Cc1cc(N=Nc2ccccc2C)ccc1N,Cc1cc(N=Nc2ccccc2C)ccc1N,c1ccc(N=Nc2ccccc2)cc1,0,,missing_label,,
5163,TOX62,Nc1cc([N+](=O)[O-])ccc1O,1.0,valid,Nc1cc([N+](=O)[O-])ccc1O,Nc1cc([N+](=O)[O-])ccc1O,c1ccccc1,0,,included_representative,M_6e0bafd43ebc4950,train
5164,TOX63,Nc1ccc([N+](=O)[O-])cc1O,1.0,valid,Nc1ccc([N+](=O)[O-])cc1O,Nc1ccc([N+](=O)[O-])cc1O,c1ccccc1,0,,included_representative,M_9d8f7b1b8c37c199,train
5165,TOX66,Nc1ncc([N+](=O)[O-])s1,1.0,valid,Nc1ncc([N+](=O)[O-])s1,Nc1ncc([N+](=O)[O-])s1,c1cscn1,0,,included_representative,M_6f266b2c3f7d35c0,train
5166,TOX64,Nc1ccc(O)c([N+](=O)[O-])c1,1.0,valid,Nc1ccc(O)c([N+](=O)[O-])c1,Nc1ccc(O)c([N+](=O)[O-])c1,c1ccccc1,0,,included_representative,M_025fe9f06b10ea5a,train
5167,TOX65,Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,1.0,valid,Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,c1ccc(-c2cscn2)cc1,0,,included_representative,M_c774c772b03a5bd2,train
5168,TOX28748,O=C(NN1CCCC1)NS(=O)(=O)c1ccc(Cl)cc1,0.0,valid,O=C(NN1CCCC1)NS(=O)(=O)c1ccc(Cl)cc1,O=C(NN1CCCC1)NS(=O)(=O)c1ccc(Cl)cc1,O=C(NN1CCCC1)NS(=O)(=O)c1ccccc1,0,,included_representative,M_af7558d5b3695d49,test
5169,TOX28749,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1,,valid,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1,C=CC[N+]1(C2CC3C4CCC5CC(OC(C)=O)C(N6CCCCC6)CC5(C)C4CCC3(C)C2OC(=O)CC)CCCCC1,C1CCN(C2CCC3CCC4C5CC([NH+]6CCCCC6)CC5CCC4C3C2)CC1,0,,missing_label,,
5170,TOX18732,CCOC(=O)CCC(=O)OCC,0.0,valid,CCOC(=O)CCC(=O)OCC,CCOC(=O)CCC(=O)OCC,__ACYCLIC__,0,,included_representative,M_074467a95cb452bc,train
5171,TOX28743,O=[N+]([O-])c1nccn1CO[C@@H](CO)[C@H](O)CO,0.0,valid,O=[N+]([O-])c1nccn1CO[C@@H](CO)[C@H](O)CO,O=[N+]([O-])c1nccn1COC(CO)C(O)CO,c1c[nH]cn1,0,,included_representative,M_b1bea90d857c1bc7,test
5172,TOX28740,CC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1O,0.0,valid,CC[C@H]1C[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3CC[C@]2(C)[C@H]1O,CCC1CC2C3CC=C4CC(=O)CCC4C3CCC2(C)C1O,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_5ec853e186250e09,train
5173,TOX28741,CCCCCC1Nc2cc(C(F)(F)F)c(S(N)(=O)=O)cc2S(=O)(=O)N1,0.0,valid,CCCCCC1Nc2cc(C(F)(F)F)c(S(N)(=O)=O)cc2S(=O)(=O)N1,CCCCCC1Nc2cc(C(F)(F)F)c(S(N)(=O)=O)cc2S(=O)(=O)N1,O=S1(=O)NCNc2ccccc21,0,,included_representative,M_25f4f038d42ff2bc,calibration
5174,TOX28747,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3nnc(C)n3)CS[C@H]12)c1csc(N)n1,0.0,valid,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cn3nnc(C)n3)CS[C@H]12)c1csc(N)n1,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cn3nnc(C)n3)CSC12)c1csc(N)n1,N=C(C(=O)NC1C(=O)N2C=C(Cn3ncnn3)CSC12)c1cscn1,0,,included_representative,M_08eacd8ab12b335f,train
5175,TOX28744,Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCC3)c1,0.0,valid,Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCC3)c1,Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCC3)c1,S=C(Nc1ccccc1)Oc1ccc2c(c1)CCC2,0,,included_representative,M_f5ab294db24a12a1,train
5176,TOX28745,CC(=O)OCC(=O)Nc1cc(C#N)cc(NC(=O)COC(C)=O)c1Cl,0.0,valid,CC(=O)OCC(=O)Nc1cc(C#N)cc(NC(=O)COC(C)=O)c1Cl,CC(=O)OCC(=O)Nc1cc(C#N)cc(NC(=O)COC(C)=O)c1Cl,c1ccccc1,0,,included_representative,M_57769d69a174463f,train
5177,TOX31458,O=C(O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1,,valid,O=C(O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1,O=C(O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1,c1ccc([PH+](c2ccccc2)c2ccccc2)cc1,0,,missing_label,,
5178,TOX31459,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1,,valid,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1,O=C(NC1CCNCC1)c1cccc2c1OCC2,0,,missing_label,,
5179,TOX863,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O.C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
5180,TOX862,Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3,1.0,valid,Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3,Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3,c1cc2c3c(c4ccc5ccccc5c4cc3c1)CC2,0,,included_representative,M_7dc99db37766ce4c,test
5181,TOX861,Cc1ccc(O)c(O)c1,,valid,Cc1ccc(O)c(O)c1,Cc1ccc(O)c(O)c1,c1ccccc1,0,,missing_label,,
5182,TOX867,Cc1cc(Cc2ccc(N)c(C)c2)ccc1N,0.0,valid,Cc1cc(Cc2ccc(N)c(C)c2)ccc1N,Cc1cc(Cc2ccc(N)c(C)c2)ccc1N,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_75851350fc32d696,calibration
5183,TOX7148,FC(F)(F)C(Cl)(Cl)Cl,0.0,valid,FC(F)(F)C(Cl)(Cl)Cl,FC(F)(F)C(Cl)(Cl)Cl,__ACYCLIC__,0,,included_representative,M_072b040f5e9f0c09,train
5184,TOX7149,N#CCC(=O)O,0.0,valid,N#CCC(=O)O,N#CCC(=O)O,__ACYCLIC__,0,,included_representative,M_eb29a96b71ea022e,train
5185,TOX7146,CCSCC,0.0,valid,CCSCC,CCSCC,__ACYCLIC__,0,,included_representative,M_5c4137a7fae5a66d,train
5186,TOX869,CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1,0.0,valid,CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1,CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_0f9cc5586e53fea1,calibration
5187,TOX868,ClCCl,0.0,valid,ClCCl,ClCCl,__ACYCLIC__,0,,included_representative,M_a910e51b8ef4ac4d,train
5188,TOX7142,FC(F)(F)c1ccc(Cl)c(Cl)c1,0.0,valid,FC(F)(F)c1ccc(Cl)c(Cl)c1,FC(F)(F)c1ccc(Cl)c(Cl)c1,c1ccccc1,0,,included_representative,M_23e4daa2f846ef9b,train
5189,TOX7143,O=C=Nc1cccc(C(F)(F)F)c1,1.0,valid,O=C=Nc1cccc(C(F)(F)F)c1,O=C=Nc1cccc(C(F)(F)F)c1,c1ccccc1,0,,included_representative,M_46c92ce25b50e932,train
5190,TOX3307,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1,0.0,valid,CC[C@@H](CO)NC(=O)C1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1,CCC(CO)NC(=O)C1C=C2c3cccc4c3c(cn4C)CC2N(C)C1,C1=C2c3cccc4[nH]cc(c34)CC2NCC1,0,,included_representative,M_3ac8a1b4e22682a4,test
5191,TOX3300,C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12,0.0,valid,CC1=C2CC(=O)C=C[C@]2(C)[C@@H]2[C@@H](C1)[C@@H]1CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@@H]2O,CC1=C2CC(=O)C=CC2(C)C2C(O)CC3(C)C(CCC3(O)C(=O)CO)C2C1,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_86906443e4c67fff,train
5192,TOX3302,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0.0,valid,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC(C)=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,CC(=O)OCC(=O)C1(O)CCC2C3CC(C)=C4CC(=O)C=CC4(C)C3C(O)CC21C,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_22378508abe8d5a9,train
5193,TOX3303,C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCC(=O)[O-])[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12,0.0,valid,CC1=C2CC(=O)C=C[C@]2(C)[C@@H]2[C@@H](C1)[C@@H]1CC[C@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]1(C)C[C@@H]2O,CC1=C2CC(=O)C=CC2(C)C2C(O)CC3(C)C(CCC3(O)C(=O)COC(=O)CCC(=O)O)C2C1,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_cf88d213c1c52be7,train
5194,TOX1816,C=CCOC(=O)C(=C)C,0.0,valid,C=CCOC(=O)C(=C)C,C=CCOC(=O)C(=C)C,__ACYCLIC__,0,,included_representative,M_e2bfc2eb295913f9,train
5195,TOX1817,OCC(Br)CBr,0.0,valid,OCC(Br)CBr,OCC(Br)CBr,__ACYCLIC__,0,,included_representative,M_569f88a53a37fd42,train
5196,TOX1815,Nc1ccc(Cl)c(Cl)c1,0.0,valid,Nc1ccc(Cl)c(Cl)c1,Nc1ccc(Cl)c(Cl)c1,c1ccccc1,0,,included_representative,M_0748894f7a0e7ccd,train
5197,TOX15106,NCCCC(=O)O,0.0,valid,NCCCC(=O)O,NCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_27b4ab76df9e47a4,train
5198,TOX1810,Nc1ccccc1Cl,0.0,valid,Nc1ccccc1Cl,Nc1ccccc1Cl,c1ccccc1,0,,included_representative,M_5afc4f804f0622c1,train
5199,TOX1818,CCC(C)C=O,0.0,valid,CCC(C)C=O,CCC(C)C=O,__ACYCLIC__,0,,included_representative,M_c688391a852288a6,train
5200,TOX31456,O=C1Cc2cc(Cl)ccc2N1,,valid,Oc1cc2cc(Cl)ccc2[nH]1,Oc1cc2cc(Cl)ccc2[nH]1,c1ccc2[nH]ccc2c1,0,,missing_label,,
5201,TOX4821,FC(F)(F)c1ccc(Cl)cc1,0.0,valid,FC(F)(F)c1ccc(Cl)cc1,FC(F)(F)c1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_4a3c3a973750279a,train
5202,TOX4822,C[Si](C)(C)Cl,0.0,valid,C[Si](C)(C)Cl,C[Si](C)(C)Cl,__ACYCLIC__,0,,included_representative,M_49087d02b9278a49,train
5203,TOX4824,CCC(Cl)C(Cl)C(Cl)CC(Cl)C(Cl)C(C)Cl,1.0,valid,CCC(Cl)C(Cl)C(Cl)CC(Cl)C(Cl)C(C)Cl,CCC(Cl)C(Cl)C(Cl)CC(Cl)C(Cl)C(C)Cl,__ACYCLIC__,0,,included_representative,M_9c19a0ee7dfc2d62,train
5204,TOX13863,C=Cc1ccc(C=C)cc1,0.0,valid,C=Cc1ccc(C=C)cc1,C=Cc1ccc(C=C)cc1,c1ccccc1,0,,included_representative,M_53908ace683f9783,train
5205,TOX15138,Nc1ccc([As](=O)(O)O)cc1,0.0,unsupported_parent_element,,,,0,,unsupported_parent_element,,
5206,TOX315,O=[N+]([O-])C(Cl)(Cl)Cl,0.0,valid,O=[N+]([O-])C(Cl)(Cl)Cl,O=[N+]([O-])C(Cl)(Cl)Cl,__ACYCLIC__,0,,included_representative,M_75995bc6a6997449,train
5207,TOX314,Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1,1.0,valid,Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1,Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1,c1ccc(Sc2ccccc2)cc1,0,,included_representative,M_aaba7b3e9baf33c4,test
5208,TOX15423,Cc1ccc(C)c2ccccc12,0.0,valid,Cc1ccc(C)c2ccccc12,Cc1ccc(C)c2ccccc12,c1ccc2ccccc2c1,0,,included_representative,M_4def7d156ba30caf,test
5209,TOX310,O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1,1.0,valid,O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1,O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1,O=S(=O)(Oc1ccccc1)c1ccccc1,0,,included_representative,M_674db94403e8c00b,train
5210,TOX312,Cc1nnc2n1-c1sc(CCc3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)=NC2C,1.0,valid,Cc1nnc2n1-c1sc(CCc3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)=NC2C,Cc1nnc2n1-c1sc(CCc3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)=NC2C,c1ccc(CCc2cc3c(s2)-n2cnnc2CN=C3c2ccccc2)cc1,0,,included_representative,M_3d220991db772cb9,test
5211,TOX7556,CCC(=O)[O-].CCC(=O)[O-],0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
5212,TOX7551,COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[O-])c1,0.0,valid,COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)O)c1,COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)O)c1,c1ccccc1,0,,included_representative,M_97ecb9271cf9862a,train
5213,TOX7550,O=C([O-])CCl,0.0,valid,O=C(O)CCl,O=C(O)CCl,__ACYCLIC__,0,,included_representative,M_204c83ac13c46316,train
5214,TOX21242,CC(C)C(OC(=O)c1ccccc1)C(C)(C)COC(=O)c1ccccc1,,valid,CC(C)C(OC(=O)c1ccccc1)C(C)(C)COC(=O)c1ccccc1,CC(C)C(OC(=O)c1ccccc1)C(C)(C)COC(=O)c1ccccc1,O=C(OCCCOC(=O)c1ccccc1)c1ccccc1,0,,missing_label,,
5215,TOX21246,OCCCO,0.0,valid,OCCCO,OCCCO,__ACYCLIC__,0,,included_representative,M_867a84db1866f518,train
5216,TOX21247,O=C(CC(=O)c1ccccc1)c1ccccc1,1.0,valid,O=C(CC(=O)c1ccccc1)c1ccccc1,O=C(CC(=O)c1ccccc1)c1ccccc1,O=C(CC(=O)c1ccccc1)c1ccccc1,0,,included_representative,M_3fc5ebc93b235df8,train
5217,TOX21248,CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O,1.0,valid,CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O,CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O,c1ccccc1,0,,included_representative,M_49326b1836851cc5,train
5218,TOX26024,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,0.0,valid,COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1,COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1,c1ccc(CN2CCc3sccc3C2)cc1,0,,included_representative,M_b3d8a67962c5450c,test
5219,TOX9017,CC(C)CCCCOC(=O)c1ccccc1C(=O)OCCCCC(C)C,0.0,valid,CC(C)CCCCOC(=O)c1ccccc1C(=O)OCCCCC(C)C,CC(C)CCCCOC(=O)c1ccccc1C(=O)OCCCCC(C)C,c1ccccc1,0,,included_representative,M_0d7cd9c3c2d909d2,train
5220,TOX26020,Cc1ncc(CO)c(C=O)c1O,0.0,valid,Cc1ncc(CO)c(C=O)c1O,Cc1ncc(CO)c(C=O)c1O,c1ccncc1,0,,included_representative,M_bef5f9f39ebf14a5,train
5221,TOX26023,NS(=O)(=O)Cc1noc2ccccc12,0.0,valid,NS(=O)(=O)Cc1noc2ccccc12,NS(=O)(=O)Cc1noc2ccccc12,c1ccc2oncc2c1,0,,included_representative,M_4105b145dd5dfc3d,test
5222,TOX26022,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1,0.0,valid,CN=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1,CN=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1,N=C1C[NH+]=C(c2ccccc2)c2ccccc2N1,0,,included_representative,M_03238bf224326da7,test
5223,TOX26029,O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,1.0,valid,O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1,O=C1Nc2ccccc2C(C#CC2CC2)O1,0,,included_representative,M_cfa6f1935a1d622d,test
5224,TOX27376,O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1cc(F)ccc1N1CCC(C(=O)O)CC1,0.0,valid,O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1cc(F)ccc1N1CCC(C(=O)O)CC1,O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1cc(F)ccc1N1CCC(C(=O)O)CC1,O=C(NC(=O)c1ccccc1)Nc1ccccc1N1CCCCC1,0,,included_representative,M_be49aad8fca43996,train
5225,TOX27377,CCOC(=O)O[C@H](C)OC(=O)c1ccc2c(c1)cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1,,valid,CCOC(=O)O[C@H](C)OC(=O)c1ccc2c(c1)cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1,CCOC(=O)OC(C)OC(=O)c1ccc2c(c1)cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1,O=C(NC1CCNCC1)c1cc2ccccc2n1Cc1cc(-c2cccs2)on1,0,,missing_label,,
5226,TOX27374,COc1ccc(C(=O)Nc2nc3ccccc3c(NCc3ccccc3)c2C#N)cc1,1.0,valid,COc1ccc(C(=O)Nc2nc3ccccc3c(NCc3ccccc3)c2C#N)cc1,COc1ccc(C(=O)Nc2nc3ccccc3c(NCc3ccccc3)c2C#N)cc1,O=C(Nc1cc(NCc2ccccc2)c2ccccc2n1)c1ccccc1,0,,included_representative,M_839ac2f3272db2c3,test
5227,TOX27375,O=C(O)c1ccccc1-n1cc(C(=O)O)c(=O)c2cc(Nc3c(F)cc(F)cc3Cl)c(Cl)cc21,0.0,valid,O=C(O)c1ccccc1-n1cc(C(=O)O)c(=O)c2cc(Nc3c(F)cc(F)cc3Cl)c(Cl)cc21,O=C(O)c1ccccc1-n1cc(C(=O)O)c(=O)c2cc(Nc3c(F)cc(F)cc3Cl)c(Cl)cc21,O=c1ccn(-c2ccccc2)c2ccc(Nc3ccccc3)cc12,0,,included_representative,M_5afb4cee45f92f9d,calibration
5228,TOX27372,CC[C@H](NC(=O)c1cc(F)ccc1[N-]S(=O)(=O)c1cccc2cccnc12)c1ccccc1,1.0,valid,CC[C@H](NC(=O)c1cc(F)ccc1NS(=O)(=O)c1cccc2cccnc12)c1ccccc1,CCC(NC(=O)c1cc(F)ccc1NS(=O)(=O)c1cccc2cccnc12)c1ccccc1,O=C(NCc1ccccc1)c1ccccc1NS(=O)(=O)c1cccc2cccnc12,0,,included_representative,M_0070559450891202,test
5229,TOX27371,NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC2)c1,0.0,valid,NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC2)c1,NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC2)c1,O=C(c1ccc(C#Cc2ccccc2)o1)N1CCC(c2ccccc2)CC1,0,,included_representative,M_cdc90ab05e4a4be6,calibration
5230,TOX27379,CCN(Cc1cccnc1)C(=O)c1cccc(Cl)c1[C@]1(C)C(=O)N(Cc2ccc(OC)cc2OC)c2ccc(Cl)cc21,1.0,valid,CCN(Cc1cccnc1)C(=O)c1cccc(Cl)c1[C@]1(C)C(=O)N(Cc2ccc(OC)cc2OC)c2ccc(Cl)cc21,CCN(Cc1cccnc1)C(=O)c1cccc(Cl)c1C1(C)C(=O)N(Cc2ccc(OC)cc2OC)c2ccc(Cl)cc21,O=C(NCc1cccnc1)c1ccccc1C1C(=O)N(Cc2ccccc2)c2ccccc21,0,,included_representative,M_5b848f975b057549,calibration
5231,TOX8300,CC(C)(C)C(=O)CCc1ccc(Cl)cc1,0.0,valid,CC(C)(C)C(=O)CCc1ccc(Cl)cc1,CC(C)(C)C(=O)CCc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_7904f66b0c7ce864,train
5232,TOX21794,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12,0.0,valid,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12,c1ccc2ncccc2c1,0,,included_representative,M_556abb73fc17ca0d,train
5233,TOX21793,Cc1nc(C)c(Cl)c(O)c1Cl,0.0,valid,Cc1[nH]c(C)c(Cl)c(=O)c1Cl,Cc1[nH]c(C)c(Cl)c(=O)c1Cl,O=c1cc[nH]cc1,0,,included_representative,M_15e276c1099d9650,train
5234,TOX21790,CC(C)=CCCC(C)CC=O,,valid,CC(C)=CCCC(C)CC=O,CC(C)=CCCC(C)CC=O,__ACYCLIC__,0,,missing_label,,
5235,TOX21799,O=c1oc2ccccc2c(O)c1C1CCCc2ccccc21,1.0,valid,O=c1c(C2CCCc3ccccc32)c(O)oc2ccccc12,O=c1c(C2CCCc3ccccc32)c(O)oc2ccccc12,O=c1c(C2CCCc3ccccc32)coc2ccccc12,0,,included_representative,M_11f5281bc40d739f,calibration
5236,TOX6796,COCC(C)OC(C)=O,0.0,valid,COCC(C)OC(C)=O,COCC(C)OC(C)=O,__ACYCLIC__,0,,included_representative,M_d64b77dd8dcb6f5d,train
5237,TOX6797,Cc1cc(C)cc(C)c1,0.0,valid,Cc1cc(C)cc(C)c1,Cc1cc(C)cc(C)c1,c1ccccc1,0,,included_representative,M_56db7ee1ad267dc7,train
5238,TOX1363,Cc1cccc(N)c1,0.0,valid,Cc1cccc(N)c1,Cc1cccc(N)c1,c1ccccc1,0,,included_representative,M_15e34d6dc78ce564,train
5239,TOX796,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,1.0,valid,COC(=O)C1=C(C)N=C(C)C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,COC(=O)C1=C(C)N=C(C)C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,O=C(OCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)C1C=NC=CC1c1ccccc1,0,,included_representative,M_e81cff6ac0110db9,calibration
5240,TOX6799,Clc1nc(Cl)nc(Cl)n1,0.0,valid,Clc1nc(Cl)nc(Cl)n1,Clc1nc(Cl)nc(Cl)n1,c1ncncn1,0,,included_representative,M_a591637887e0025b,train
5241,TOX24107,CC(C)Cc1ccc(CC(=O)O)cc1,,valid,CC(C)Cc1ccc(CC(=O)O)cc1,CC(C)Cc1ccc(CC(=O)O)cc1,c1ccccc1,0,,missing_label,,
5242,TOX2898,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC,1.0,valid,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC,C#CC1(O)CCC2C3CCC4=CCCCC4C3C(=C)CC21CC,C=C1CC2CCCC2C2CCC3=CCCCC3C12,0,,included_representative,M_ad86620014dd9b1d,train
5243,TOX2897,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](O)[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@@H]4C3)O[C@@H]2C)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1,1.0,valid,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1,CC1OC(OC2CCC3(C)C(CCC4C3CC(O)C3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1OC1CC(O)C(OC2CC(O)C(OC3OC(CO)C(O)C(O)C3O)C(C)O2)C(C)O1,O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1,0,,included_representative,M_75ef4a4ec9117011,train
5244,TOX2894,CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0,valid,CC(=O)OCC(=O)C1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,CC(=O)OCC(=O)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_a34f7b46c9116c0b,train
5245,TOX2892,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,,valid,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,O=C(c1cc2ccccc2[nH]1)N1CCN(c2ccccn2)CC1,0,,missing_label,,
5246,TOX26681,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1,,valid,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1,c1ccc(Nc2ncnc3cc(OCC4CCNCC4)ccc23)cc1,0,,missing_label,,
5247,TOX26683,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1,,valid,CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1,CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1,O=C(CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)NCC(=O)N1CCCC1,0,,missing_label,,
5248,TOX26682,CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,0.0,valid,CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1,O=c1ncccn1C1CCCO1,0,,included_representative,M_c8e05db973e48ac0,test
5249,TOX26685,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2,,valid,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2,O=C(O)CCn1c2c(c3ccccc31)CC(NS(=O)(=O)c1ccc(F)cc1)CC2,O=S(=O)(NC1CCc2[nH]c3ccccc3c2C1)c1ccccc1,0,,missing_label,,
5250,TOX26687,COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2n1,0.0,valid,COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2n1,COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2n1,c1ccc(C[SH+]c2nc3ncccc3[nH]2)nc1,0,,included_representative,M_609290a1b81a7a10,test
5251,TOX26689,COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC,0.0,valid,COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC,COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC,c1ccc(Cc2cncnc2)cc1,0,,included_representative,M_b27f3095a12e9005,train
5252,TOX26688,Oc1ccc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(O)c2)cc1O,,valid,Oc1ccc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(O)c2)cc1O,Oc1ccc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(O)c2)cc1O,c1ccc(CCNCCCCCCNCCc2ccccc2)cc1,0,,missing_label,,
5253,TOX26011,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,0.0,valid,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)CC(C)C(=O)C=CC(C)=CC1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CCN2CC(C)CC(C)C2)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC,O=C1C=CC=CC(COC2CCCCO2)COC(=O)CCCC(OC2CCCCO2)C(CCN2CCCCC2)CC1,0,,included_representative,M_ba02ac481121253e,train
5254,TOX26012,O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21,0.0,valid,O=C(O)C1/C(=C/CO)O[C@@H]2CC(=O)N12,O=C(O)C1C(=CCO)OC2CC(=O)N21,C=C1CN2C(=O)CC2O1,0,,included_representative,M_7220fbadbd9fa44b,test
5255,TOX21298,CCC1CCC(=O)O1,0.0,valid,CCC1CCC(=O)O1,CCC1CCC(=O)O1,O=C1CCCO1,0,,included_representative,M_f285bcca6fa78526,train
5256,TOX27410,C=CC(C)(CCC=C(C)C)OC(=O)C=Cc1ccccc1,,valid,C=CC(C)(CCC=C(C)C)OC(=O)C=Cc1ccccc1,C=CC(C)(CCC=C(C)C)OC(=O)C=Cc1ccccc1,c1ccccc1,0,,missing_label,,
5257,TOX20352,C/C=C/C(=O)Oc1c(CCCCCC(C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-],1.0,valid,C/C=C/C(=O)Oc1c(CCCCCC(C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-],CC=CC(=O)Oc1c(CCCCCC(C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_f1e00814455ce81b,train
5258,TOX24862,O=C(O)CCCCCCCCCC(=O)O,,valid,O=C(O)CCCCCCCCCC(=O)O,O=C(O)CCCCCCCCCC(=O)O,__ACYCLIC__,0,,missing_label,,
5259,TOX20687,CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1,0.0,valid,CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1,CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1,O=C(NCCc1ccccc1)C1CCCCC1,0,,included_representative,M_31da7fe6a50e150d,test
5260,TOX20686,COc1ccc2cc([C@H](C)C(=O)O)ccc2c1,0.0,valid,COc1ccc2cc(C(C)C(=O)O)ccc2c1,COc1ccc2cc(C(C)C(=O)O)ccc2c1,c1ccc2ccccc2c1,0,,included_representative,M_e25f5eabae8262c2,test
5261,TOX20685,Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],0.0,valid,Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],c1cc(N2CCCCC2)nc[nH+]1,0,,included_representative,M_f78b87e4b5125996,test
5262,TOX20684,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,0.0,valid,CCC(C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,O=C1CCCC(CCC2CC=CC3=CCCCC32)O1,0,,included_representative,M_b880b91a4f9c0790,test
5263,TOX20683,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,,valid,CC(=O)O[C@]1(C(C)=O)CC[C@H]2C3=CC(C)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,CC(=O)OC1(C(C)=O)CCC2C3=CC(C)=C4CC(=O)CCC4(C)C3CCC21C,O=C1CCC2C(=CC=C3C4CCCC4CCC32)C1,0,,missing_label,,
5264,TOX20682,COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1,1.0,valid,COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1,COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1,O=C(c1ccccc1)c1ccc2[nH]cnc2c1,0,,included_representative,M_2c7b1e859df35573,calibration
5265,TOX20688,C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)C(C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)C=CC=CC=CC=CCCC=CC=C[C@H](C)[C@@H](O)[C@H]1C)O2,0.0,valid,C[C@@H]1[C@H](O)[C@@H](C)C=CC=CCCC=CC=CC=CC=C[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)CC2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)C2C(=O)O,CC1C=CC=CCCC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,O=C1CCCCCCCCCCCC2CCCC(CC(OC3CCCCO3)C=CC=CC=CC=CCCC=CC=CCCCCO1)O2,0,,included_representative,M_cd2b23883aca71e0,train
5266,TOX26977,COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1,0.0,valid,COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1,COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1,O=C(CCCN1CCCC1)c1ccccc1,0,,included_representative,M_068cca3bc63427c3,calibration
5267,TOX26974,OCCSc1ccccc1,0.0,valid,OCCSc1ccccc1,OCCSc1ccccc1,c1ccccc1,0,,included_representative,M_87b53236649b3c66,train
5268,TOX26970,CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(O)cc2C1=O,1.0,valid,CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(O)cc2C1=O,CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(O)cc2C1=O,O=C1c2ccccc2C(=O)N1c1ccccc1,0,,included_representative,M_4eb9284f72249c50,train
5269,TOX26979,O=C1Cc2ccccc2N1c1c(Cl)cccc1Cl,,valid,Oc1cc2ccccc2n1-c1c(Cl)cccc1Cl,Oc1cc2ccccc2n1-c1c(Cl)cccc1Cl,c1ccc(-n2ccc3ccccc32)cc1,0,,missing_label,,
5270,TOX22266,CCCCCSCCCCC,0.0,valid,CCCCCSCCCCC,CCCCCSCCCCC,__ACYCLIC__,0,,included_representative,M_84b0750a07eb3bae,train
5271,TOX22264,C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C,,valid,C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C,C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C,__ACYCLIC__,0,,missing_label,,
5272,TOX22263,CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,,valid,CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,c1ccccc1,0,,missing_label,,
5273,TOX27089,CC(S)C(C)S,0.0,valid,CC(S)C(C)S,CC(S)C(C)S,__ACYCLIC__,0,,included_representative,M_d2fecd1e28a4d739,train
5274,TOX22261,O=C(Nc1ccccc1)N(Cc1ccc(Cl)cc1)C1CCCC1,1.0,valid,O=C(Nc1ccccc1)N(Cc1ccc(Cl)cc1)C1CCCC1,O=C(Nc1ccccc1)N(Cc1ccc(Cl)cc1)C1CCCC1,O=C(Nc1ccccc1)N(Cc1ccccc1)C1CCCC1,0,,included_representative,M_c6f9296d8bce581d,test
5275,TOX22260,CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl,,valid,CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl,CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl,c1ccc(CCn2cncn2)cc1,0,,missing_label,,
5276,TOX27084,CC(=O)c1ccc[nH]1,0.0,valid,CC(=O)c1ccc[nH]1,CC(=O)c1ccc[nH]1,c1cc[nH]c1,0,,included_representative,M_c8c586b465f15c18,train
5277,TOX27085,CC(=O)c1cnccn1,0.0,valid,CC(=O)c1cnccn1,CC(=O)c1cnccn1,c1cnccn1,0,,included_representative,M_a2b4b4a7b1653cd6,calibration
5278,TOX27086,CCCCCC/C=C/C=O,0.0,valid,CCCCCC/C=C/C=O,CCCCCCC=CC=O,__ACYCLIC__,0,,included_representative,M_3536320cb5d6f99b,train
5279,TOX27087,COC(=O)c1ccccc1OC,0.0,valid,COC(=O)c1ccccc1OC,COC(=O)c1ccccc1OC,c1ccccc1,0,,included_representative,M_1918d3f66c0eb378,train
5280,TOX27080,CCc1ccc(C=O)cc1,0.0,valid,CCc1ccc(C=O)cc1,CCc1ccc(C=O)cc1,c1ccccc1,0,,included_representative,M_6a8b7f7b3eecf5d5,train
5281,TOX27081,CC(C)(C)C1CCCCC1=O,0.0,valid,CC(C)(C)C1CCCCC1=O,CC(C)(C)C1CCCCC1=O,O=C1CCCCC1,0,,included_representative,M_15151381c33deba7,test
5282,TOX22269,CCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl,0.0,valid,CCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl,CCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl,c1ccccc1,0,,included_representative,M_48782521fdc72432,train
5283,TOX27083,CCCC(=O)OC,0.0,valid,CCCC(=O)OC,CCCC(=O)OC,__ACYCLIC__,0,,included_representative,M_feba10fee72e48cc,train
5284,TOX27630,CC(CN(CCN(CC(C)OCCO)CC(C)OCCO)CC(C)OCCO)OCCO,0.0,valid,CC(CN(CCN(CC(C)OCCO)CC(C)OCCO)CC(C)OCCO)OCCO,CC(CN(CCN(CC(C)OCCO)CC(C)OCCO)CC(C)OCCO)OCCO,__ACYCLIC__,0,,included_representative,M_9e5090ef15a50006,train
5285,TOX28975,CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1,,valid,CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)[nH]nc2c1,CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)[nH]nc2c1,C(=Cc1[nH]nc2cc(Sc3ccccc3)ccc12)c1ccccn1,0,,missing_label,,
5286,TOX26726,CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1,,valid,CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1,CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1,c1ccc(NC2Cc3ccccc3C2)cc1,0,,missing_label,,
5287,TOX28977,CO.COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,1.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
5288,TOX28976,COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1,1.0,valid,COC(=O)C1=C(C)N=C(C)C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1,COC(=O)C1=C(C)N=C(C)C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1,O=C(OC1CCCN(Cc2ccccc2)C1)C1C=NC=CC1c1ccccc1,0,,included_representative,M_f188bd88ac532bdc,calibration
5289,TOX28971,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC,0.0,valid,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC,COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC,c1ccccc1,0,,included_representative,M_817a612c4f7a8a71,train
5290,TOX28970,CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0.0,valid,CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,O=S(=O)(Nc1ccon1)c1ccccc1,0,,included_representative,M_2fb9d9d06051c8f7,test
5291,TOX28973,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N=N2)[C@H]1C1CCC(F)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,,valid,C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N=N2)[C@H]1C1CCC(F)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,CC(OC1OCCN(CC2=NC(=O)N=N2)C1C1CCC(F)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,O=C1N=NC(CN2CCOC(OCc3ccccc3)C2C2CCCCC2)=N1,0,,missing_label,,
5292,TOX28972,CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12,,valid,CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12,CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12,c1ccc(-c2cn3ccccc3n2)cc1,0,,missing_label,,
5293,TOX28979,CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1,0.0,valid,CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1,CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1,C1=NC=NCN1c1ccccc1,0,,included_representative,M_33fe8a3dd4180c84,calibration
5294,TOX28978,NC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,,valid,NC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,NC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,c1ccc(C(c2ccccc2)N2CCNCC2)cc1,0,,missing_label,,
5295,TOX1268,CCNc1nc(Cl)nc(NCC)n1,0.0,valid,CCNc1nc(Cl)nc(NCC)n1,CCNc1nc(Cl)nc(NCC)n1,c1ncncn1,0,,included_representative,M_17842a206ad9b142,train
5296,TOX26237,CCN(CC)CCOc1ccc(-c2nc3cc(Cl)ccc3s2)cc1,,valid,CCN(CC)CCOc1ccc(-c2nc3cc(Cl)ccc3s2)cc1,CCN(CC)CCOc1ccc(-c2nc3cc(Cl)ccc3s2)cc1,c1ccc(-c2nc3ccccc3s2)cc1,0,,missing_label,,
5297,TOX1260,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O)C(C)(C)O,1.0,valid,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@H]12,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCC(O)C(C)(C)O,C=C1CCCCC1=CC=C1CCCC2CCCC12,0,,included_representative,M_092551e8d208bc8b,calibration
5298,TOX1264,O=[Se]=O,,no_carbon_parent,,,,0,,missing_label,,
5299,TOX1267,Oc1ccc2c(c1)OCO2,0.0,valid,Oc1ccc2c(c1)OCO2,Oc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,,included_representative,M_047c82a25c64b079,test
5300,TOX2798,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,0.0,valid,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,O=C1CCS(=O)(=O)C(c2ccccc2)N1,0,,included_representative,M_b46eb44668868ce2,test
5301,TOX535,S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1,,valid,S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1,S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1,S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1,0,,missing_label,,
5302,TOX7310,ClC/C=C\CCl,0.0,valid,ClC/C=C\CCl,ClCC=CCCl,__ACYCLIC__,0,,included_representative,M_56176ff3048ab327,train
5303,TOX26232,CCc1ncnc2cc(OC)c(OC)cc12,0.0,valid,CCc1ncnc2cc(OC)c(OC)cc12,CCc1ncnc2cc(OC)c(OC)cc12,c1ccc2ncncc2c1,0,,included_representative,M_f6af8c64a79bbba7,test
5304,TOX7314,CC(C)(C)C(=O)C(=O)O,0.0,valid,CC(C)(C)C(=O)C(=O)O,CC(C)(C)C(=O)C(=O)O,__ACYCLIC__,0,,included_representative,M_488bd6e0c6d99dcd,train
5305,TOX7319,Cc1c(N)cccc1N,1.0,valid,Cc1c(N)cccc1N,Cc1c(N)cccc1N,c1ccccc1,0,,included_representative,M_32174a6b13a396f8,train
5306,TOX26233,CCOC(=O)NC(O)C(Cl)(Cl)Cl,0.0,valid,CCOC(=O)NC(O)C(Cl)(Cl)Cl,CCOC(=O)NC(O)C(Cl)(Cl)Cl,__ACYCLIC__,0,,included_representative,M_7494bfde2841f8a7,train
5307,TOX2796,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,,valid,CC(=O)[C@@]1(O)CC[C@H]2C3=CC(Cl)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,CC(=O)C1(O)CCC2C3=CC(Cl)=C4CC(=O)CCC4(C)C3CCC21C,O=C1CCC2C(=CC=C3C4CCCC4CCC32)C1,0,,missing_label,,
5308,TOX1040,O=NN1CCCCCC1,0.0,valid,O=NN1CCCCCC1,O=NN1CCCCCC1,C1CCCNCC1,0,,included_representative,M_022e8df2cc82ff55,train
5309,TOX4568,O=S(=O)(O)c1ccccc1,0.0,valid,O=S(=O)(O)c1ccccc1,O=S(=O)(O)c1ccccc1,c1ccccc1,0,,included_representative,M_f95e04da6ad8197d,train
5310,TOX25839,CC[C@@H](C)CCCCC(=O)N[C@H](CCN)C(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)N[C@@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC1=O)[C@@H](C)O,0.0,valid,CC[C@@H](C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C([C@@H](C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O)[C@@H](C)O,CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O)C(C)O,O=C1CCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)CN1,0,,included_representative,M_73a9ebf34ed232dc,train
5311,TOX25838,NCCc1cc(O)c(O)cc1O,,valid,NCCc1cc(O)c(O)cc1O,NCCc1cc(O)c(O)cc1O,c1ccccc1,0,,missing_label,,
5312,TOX25836,NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0.0,valid,NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,c1ccccc1,0,,included_representative,M_cccd397134e53e8e,train
5313,TOX25835,COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12,0.0,valid,COc1cccc(OC)c1C(=O)NC1C(=O)N2C(C(=O)O)C(C)(C)S[C@H]12,COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,O=C(NC1C(=O)N2CCSC12)c1ccccc1,0,,included_representative,M_deba909d1e64d4e8,test
5314,TOX25833,OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,0.0,valid,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O,C1CCC(OC2CCOC2)OC1,0,,included_representative,M_b55e6c542bea427b,test
5315,TOX25832,O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-],0.0,valid,O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-],O=[N+]([O-])OC1COC2C(O[N+](=O)[O-])COC12,C1CC2OCCC2O1,0,,included_representative,M_5acd9b85ab179971,calibration
5316,TOX25831,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,0.0,valid,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,O=C1c2ccccc2CN1c1ccccc1,0,,included_representative,M_c7a8c74cb60ad6fa,train
5317,TOX678,Oc1cc2c(cc1O)[C@H]1c3ccc(O)c(O)c3OC[C@@]1(O)C2,0.0,valid,Oc1cc2c(cc1O)C1c3ccc(O)c(O)c3OC[C@@]1(O)C2,Oc1cc2c(cc1O)C1c3ccc(O)c(O)c3OCC1(O)C2,c1ccc2c(c1)CC1COc3ccccc3C21,0,,included_representative,M_382bdf8d8e2244b0,calibration
5318,TOX679,ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl,1.0,valid,ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl,ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl,C1=CC2C3C=CC(C3)C2C1,0,,included_representative,M_f51c8c923229b3b2,train
5319,TOX13674,COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1,,valid,COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1,COC1=CC(=O)OC(C=Cc2ccc3c(c2)OCO3)C1,O=C1C=CCC(C=Cc2ccc3c(c2)OCO3)O1,0,,missing_label,,
5320,TOX674,COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,0.0,valid,COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O,O=C1C=CC2(CC1)Oc1ccccc1C2=O,0,,included_representative,M_27014967685a8bd2,test
5321,TOX673,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(O)cc2S(=O)(=O)[O-])cc1,,valid,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(O)cc2S(=O)(=O)[O-])cc1,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(O)cc2S(=O)(=O)[O-])cc1,C1=CC(=C(c2ccccc2)c2ccc(NCc3ccccc3)cc2)C=CC1=[NH+]Cc1ccccc1,0,,missing_label,,
5322,TOX13673,COC(=O)CS,0.0,valid,COC(=O)CS,COC(=O)CS,__ACYCLIC__,0,,included_representative,M_7f1a501369ded05e,train
5323,TOX28353,CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,,valid,CCCN1CCCCC1C(=O)Nc1c(C)cccc1C,CCCN1CCCCC1C(=O)Nc1c(C)cccc1C,O=C(Nc1ccccc1)C1CCCCN1,0,,missing_label,,
5324,TOX17708,O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,valid,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,__ACYCLIC__,0,,included_representative,M_d156c7f61581a866,train
5325,TOX17709,O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,,valid,O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,__ACYCLIC__,0,,missing_label,,
5326,TOX24307,CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1O,0.0,valid,CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1O,CC12CCC(C1)C(C)(C)C2O,C1CC2CCC1C2,0,,included_representative,M_a74b6d4934d453e8,calibration
5327,TOX24303,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-],,multiple_carbon_fragments,,,,0,,missing_label,,
5328,TOX13493,CCOC(=O)C(C)C(C)=O,0.0,valid,CCOC(=O)C(C)C(C)=O,CCOC(=O)C(C)C(C)=O,__ACYCLIC__,0,,included_representative,M_87aff8c28357b11a,train
5329,TOX413,ClCC(Br)CBr,,valid,ClCC(Br)CBr,ClCC(Br)CBr,__ACYCLIC__,0,,missing_label,,
5330,TOX410,c1ccc2c(c1)Oc1ccccc1O2,0.0,valid,c1ccc2c(c1)Oc1ccccc1O2,c1ccc2c(c1)Oc1ccccc1O2,c1ccc2c(c1)Oc1ccccc1O2,0,,included_representative,M_d0478c173535bbc3,test
5331,TOX415,BrCCBr,0.0,valid,BrCCBr,BrCCBr,__ACYCLIC__,0,,included_representative,M_060c65f577a9169b,train
5332,TOX5215,CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC,0.0,valid,CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC,CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC,c1ccccc1,0,,included_representative,M_9176053c0500afac,train
5333,TOX5216,C=Cc1ccccc1C=C,0.0,valid,C=Cc1ccccc1C=C,C=Cc1ccccc1C=C,c1ccccc1,0,,included_representative,M_87b00012c9fa3f36,train
5334,TOX5217,CCCCCCCCC/C=C/CC1CC(=O)OC1=O,0.0,valid,CCCCCCCCC/C=C/Cc1cc(O)oc1O,CCCCCCCCCC=CCc1cc(O)oc1O,c1ccoc1,0,,included_representative,M_e9a6efd6ddce9cf1,calibration
5335,TOX2246,NCCCN1CCN(CCCN)CC1,0.0,valid,NCCCN1CCN(CCCN)CC1,NCCCN1CCN(CCCN)CC1,C1CNCCN1,0,,included_representative,M_8a255f0cc98f3ae1,calibration
5336,TOX2247,C=CC(C)(O)CCC=C(C)CCC=C(C)C,1.0,valid,C=CC(C)(O)CCC=C(C)CCC=C(C)C,C=CC(C)(O)CCC=C(C)CCC=C(C)C,__ACYCLIC__,0,,conflicting_identity_labels,,
5337,TOX5218,CCCCCCCCCCCCOCCO,0.0,valid,CCCCCCCCCCCCOCCO,CCCCCCCCCCCCOCCO,__ACYCLIC__,0,,included_representative,M_0046c1925fd5e4dd,train
5338,TOX5219,CCCCCCCCCC(CC)c1ccc(S(=O)(=O)[O-])cc1,0.0,valid,CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1,CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1,c1ccccc1,0,,included_representative,M_8cca28b571226f5f,train
5339,TOX3110,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,1.0,valid,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,c1ccc2cc(-c3ccc4ccccc4c3)ccc2c1,0,,included_representative,M_a766c3c4c03cf954,train
5340,TOX5818,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,,valid,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,O=C(CNCC(=O)NCCc1ccccc1)NCCc1ccccc1,0,,missing_label,,
5341,TOX5819,c1ccc(COCc2ccccc2)cc1,0.0,valid,c1ccc(COCc2ccccc2)cc1,c1ccc(COCc2ccccc2)cc1,c1ccc(COCc2ccccc2)cc1,0,,included_representative,M_11c7a4d96467128b,test
5342,TOX3114,COc1ccccc1OCC(O)CO,0.0,valid,COc1ccccc1OCC(O)CO,COc1ccccc1OCC(O)CO,c1ccccc1,0,,included_representative,M_056d9255e47622c1,train
5343,TOX5812,CCCCCc1cc(O)cc(O)c1,1.0,valid,CCCCCc1cc(O)cc(O)c1,CCCCCc1cc(O)cc(O)c1,c1ccccc1,0,,included_representative,M_744bcc8c4ef7c11d,train
5344,TOX5811,CCCCCCCC/C=C\CCCCCCCC(=O)OC,0.0,valid,CCCCCCCC/C=C\CCCCCCCC(=O)OC,CCCCCCCCC=CCCCCCCCC(=O)OC,__ACYCLIC__,0,,included_representative,M_cc521fe0c15c213e,train
5345,TOX5816,O=C(O)C(=O)O,0.0,valid,O=C(O)C(=O)O,O=C(O)C(=O)O,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_c8a33c10b1bbd5e6,train
5346,TOX5814,O=C(O)c1cc(O)nc(O)n1,0.0,valid,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,O=c1cc[nH]c(=O)[nH]1,0,,included_representative,M_ee1f7e05e97b6877,calibration
5347,TOX5815,Cc1ccccc1C(OCCN(C)C)c1ccccc1,,valid,Cc1ccccc1C(OCCN(C)C)c1ccccc1,Cc1ccccc1C(OCCN(C)C)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,,missing_label,,
5348,TOX6549,O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0.0,valid,O=C1OC(CO)C(O)C(O)C1O,O=C1OC(CO)C(O)C(O)C1O,O=C1CCCCO1,0,,included_representative,M_a467e0fb5554f820,test
5349,TOX6548,CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1,0.0,valid,CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1,CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1,c1ccccc1,0,,included_representative,M_035e4c0417a1b9db,train
5350,TOX22462,IC(I)=C(I)I,1.0,valid,IC(I)=C(I)I,IC(I)=C(I)I,__ACYCLIC__,0,,included_representative,M_75d2305b56bbdcbf,train
5351,TOX22465,O=P([O-])([O-])OP(=O)([O-])[O-],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
5352,TOX25304,CC(C)NC[C@@H](O)COc1cccc2ccccc12,,valid,CC(C)NC[C@@H](O)COc1cccc2ccccc12,CC(C)NCC(O)COc1cccc2ccccc12,c1ccc2ccccc2c1,0,,missing_label,,
5353,TOX25307,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,0.0,valid,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,O=C1C=CC2C(=C1)CCC1C2CCC2C1CC1OCOC12,0,,included_representative,M_dd8b4c6709e4d427,calibration
5354,TOX25306,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0.0,valid,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,CC(=O)OCC(=O)C1(O)CCC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC21C,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_e9cfe93cc72106d9,train
5355,TOX22468,CNC(=O)ON=C(CSC)C(C)(C)C,,valid,CNC(=O)ON=C(CSC)C(C)(C)C,CNC(=O)ON=C(CSC)C(C)(C)C,__ACYCLIC__,0,,missing_label,,
5356,TOX6544,O=c1nn[nH]c2ccccc12,0.0,valid,O=c1[nH]nnc2ccccc12,O=c1[nH]nnc2ccccc12,O=c1[nH]nnc2ccccc12,0,,included_representative,M_62083ad929c3dd2a,test
5357,TOX6547,Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1,0.0,valid,Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1,Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1,c1ccc2ccccc2c1,0,,included_representative,M_f2447e89b8c330ae,test
5358,TOX14618,CCOC(=O)COc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl,0.0,valid,CCOC(=O)COc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl,CCOC(=O)COc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl,O=c1cccnn1-c1ccccc1,0,,included_representative,M_27e044d577cc367f,train
5359,TOX14612,CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,0.0,valid,CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,c1ccc(Oc2ccccn2)cc1,0,,consistent_duplicate_collapsed,M_5f096d907a077445,test
5360,TOX14614,COc1nn(C(=O)[N-]S(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C,0.0,valid,COc1nn(C(=O)NS(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C,COc1nn(C(=O)NS(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C,O=C(NS(=O)(=O)c1ccccc1)n1nc[nH]c1=O,0,,included_representative,M_6b18de4f5ab2194f,test
5361,TOX11131,CCCCCOC(=O)c1ccccc1C(=O)OCCCCC,0.0,valid,CCCCCOC(=O)c1ccccc1C(=O)OCCCCC,CCCCCOC(=O)c1ccccc1C(=O)OCCCCC,c1ccccc1,0,,included_representative,M_6672b85a20590d0b,train
5362,TOX11133,CCCOC(=O)c1ccccc1C(=O)OCCC,0.0,valid,CCCOC(=O)c1ccccc1C(=O)OCCC,CCCOC(=O)c1ccccc1C(=O)OCCC,c1ccccc1,0,,included_representative,M_20b5bb72ad4ef21e,train
5363,TOX14948,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,,valid,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,O=C(NNC(=O)c1ccccc1)c1ccccc1,0,,missing_label,,
5364,TOX12722,c1nc[n-]n1,0.0,valid,c1nc[nH]n1,c1nc[nH]n1,c1nc[nH]n1,0,,consistent_duplicate_collapsed,M_32ca2262b0d7bc62,test
5365,TOX6894,CCCCCCCCS,0.0,valid,CCCCCCCCS,CCCCCCCCS,__ACYCLIC__,0,,included_representative,M_c589f49a2948d81f,train
5366,TOX6899,N#CCCSCCC#N,0.0,valid,N#CCCSCCC#N,N#CCCSCCC#N,__ACYCLIC__,0,,included_representative,M_055454615ca8cdc7,train
5367,TOX3740,CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32,,valid,CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32,CCOC(=O)C1=CC2(CC)CCCN3CCc4c(n1c1ccccc41)C32,C1=Cn2c3c(c4ccccc42)CCN2CCCC1C32,0,,missing_label,,
5368,TOX26763,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,0.0,valid,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,c1ccc(C2=NCc3nncn3-c3ccccc32)cc1,0,,included_representative,M_7afe6c5c0bc922d0,calibration
5369,TOX26760,CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,0.0,valid,CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,CCOc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341,C1=CC2C3Cc4cccc5c4C2(CCN3)C(C1)O5,0,,included_representative,M_20f9bb292e15ef68,calibration
5370,TOX28835,CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,0.0,valid,CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,CC(=O)Oc1ccc2c3c1OC1C(OC(C)=O)C=CC4C(C2)N(C)CCC341,C1=CC2C3Cc4cccc5c4C2(CCN3)C(C1)O5,0,,included_representative,M_57ea3b3d37e61854,calibration
5371,TOX26766,CCC(=O)O[C@]1(c2ccccc2)CCN(C)C[C@H]1C,0.0,valid,CCC(=O)O[C@]1(c2ccccc2)CCN(C)C[C@H]1C,CCC(=O)OC1(c2ccccc2)CCN(C)CC1C,c1ccc(C2CCNCC2)cc1,0,,included_representative,M_cfd31896eb210daa,calibration
5372,TOX26767,CC(C)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0.0,valid,CC(C)Cn1cnc2c1c(=O)n(C)c(=O)n2C,CC(C)Cn1cnc2c1c(=O)n(C)c(=O)n2C,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,0,,included_representative,M_06d864567a441939,train
5373,TOX29268,Brc1c2ccccc2c(Br)c2ccccc12,,valid,Brc1c2ccccc2c(Br)c2ccccc12,Brc1c2ccccc2c(Br)c2ccccc12,c1ccc2cc3ccccc3cc2c1,0,,missing_label,,
5374,TOX29269,Cc1nc2ccccc2c(=O)o1,0.0,valid,Cc1nc2ccccc2c(=O)o1,Cc1nc2ccccc2c(=O)o1,O=c1ocnc2ccccc12,0,,included_representative,M_a86472a697f08f05,calibration
5375,TOX29266,CCn1cc[n+](C)c1.COS(=O)(=O)[O-],,multiple_carbon_fragments,,,,0,,missing_label,,
5376,TOX29267,CCOC(=O)c1ccc(I)cc1,0.0,valid,CCOC(=O)c1ccc(I)cc1,CCOC(=O)c1ccc(I)cc1,c1ccccc1,0,,included_representative,M_d1e7762c46378474,train
5377,TOX29264,C/C=C(\C)C=O,0.0,valid,C/C=C(\C)C=O,CC=C(C)C=O,__ACYCLIC__,0,,included_representative,M_b5684d6ea15e3923,train
5378,TOX29265,CN(C)c1ccc(CCO)cc1,0.0,valid,CN(C)c1ccc(CCO)cc1,CN(C)c1ccc(CCO)cc1,c1ccccc1,0,,included_representative,M_e4fe6dc3b7e55f57,train
5379,TOX29263,O=C1c2ccccc2-c2ccccc21,,valid,O=C1c2ccccc2-c2ccccc21,O=C1c2ccccc2-c2ccccc21,O=C1c2ccccc2-c2ccccc21,0,,missing_label,,
5380,TOX22072,CNC(=O)Oc1ccccc1C(C)C,0.0,valid,CNC(=O)Oc1ccccc1C(C)C,CNC(=O)Oc1ccccc1C(C)C,c1ccccc1,0,,included_representative,M_26808972115b69d0,train
5381,TOX22077,CC(C)c1ccc(NC(=O)N(C)C)cc1,0.0,valid,CC(C)c1ccc(NC(=O)N(C)C)cc1,CC(C)c1ccc(NC(=O)N(C)C)cc1,c1ccccc1,0,,included_representative,M_f5c2fd54d00a3ac8,train
5382,TOX22074,Cc1ccc(C(C)C)cc1O,,valid,Cc1ccc(C(C)C)cc1O,Cc1ccc(C(C)C)cc1O,c1ccccc1,0,,missing_label,,
5383,TOX4368,CCOCCOCCOCCO,0.0,valid,CCOCCOCCOCCO,CCOCCOCCOCCO,__ACYCLIC__,0,,included_representative,M_850802f0f6ab59c2,train
5384,TOX4362,CC(Cl)C(Cl)Cl,0.0,valid,CC(Cl)C(Cl)Cl,CC(Cl)C(Cl)Cl,__ACYCLIC__,0,,included_representative,M_cd29682f0a05dfe7,train
5385,TOX4366,CCN(CC)CC,0.0,valid,CCN(CC)CC,CCN(CC)CC,__ACYCLIC__,0,,included_representative,M_e0090ebb1b80e276,train
5386,TOX7948,CCCCCCCCCCCCCCCC/C=C/C1CC(=O)OC1=O,,valid,CCCCCCCCCCCCCCCC/C=C/c1cc(O)oc1O,CCCCCCCCCCCCCCCCC=Cc1cc(O)oc1O,c1ccoc1,0,,missing_label,,
5387,TOX21472,C#CC(C)(O)CC(C)C,0.0,valid,C#CC(C)(O)CC(C)C,C#CC(C)(O)CC(C)C,__ACYCLIC__,0,,included_representative,M_d5803dfb5815ccb7,train
5388,TOX4414,CC(=O)Nc1ccc(C)cc1,,valid,CC(=O)Nc1ccc(C)cc1,CC(=O)Nc1ccc(C)cc1,c1ccccc1,0,,missing_label,,
5389,TOX17498,CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O,,valid,CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O,CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O,O=c1[nH]nnc2ccccc12,0,,missing_label,,
5390,TOX17494,CC(C)Nc1nc(N)nc(Cl)n1,0.0,valid,CC(C)Nc1nc(N)nc(Cl)n1,CC(C)Nc1nc(N)nc(Cl)n1,c1ncncn1,0,,included_representative,M_2d13a53ff3147afd,train
5391,TOX17495,CCNc1nc(N)nc(Cl)n1,0.0,valid,CCNc1nc(N)nc(Cl)n1,CCNc1nc(N)nc(Cl)n1,c1ncncn1,0,,included_representative,M_239e7ef5bf2b8efe,train
5392,TOX17493,CCNc1nc(NC(C)C)nc(OC)n1,,valid,CCNc1nc(NC(C)C)nc(OC)n1,CCNc1nc(NC(C)C)nc(OC)n1,c1ncncn1,0,,missing_label,,
5393,TOX27141,O=C1CCCCCCCCCCCCCC1,1.0,valid,O=C1CCCCCCCCCCCCCC1,O=C1CCCCCCCCCCCCCC1,O=C1CCCCCCCCCCCCCC1,0,,included_representative,M_d79e18f34bcd03a2,train
5394,TOX27412,CCC(=O)C=Cc1ccc(OC)cc1,0.0,valid,CCC(=O)C=Cc1ccc(OC)cc1,CCC(=O)C=Cc1ccc(OC)cc1,c1ccccc1,0,,included_representative,M_6a5822bb203ee944,train
5395,TOX4798,CC(C)(Cl)[N+](=O)[O-],,valid,CC(C)(Cl)[N+](=O)[O-],CC(C)(Cl)[N+](=O)[O-],__ACYCLIC__,0,,missing_label,,
5396,TOX4799,O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl,0.0,valid,O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl,O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl,c1ccccc1,0,,included_representative,M_410ccfc76f20b2dc,train
5397,TOX27417,CC1=C(O)C(=O)CO1,,valid,Cc1occ(O)c1O,Cc1occ(O)c1O,c1ccoc1,0,,missing_label,,
5398,TOX27416,C=CC(=C)CCCC(C)(C)OC(C)=O,0.0,valid,C=CC(=C)CCCC(C)(C)OC(C)=O,C=CC(=C)CCCC(C)(C)OC(C)=O,__ACYCLIC__,0,,included_representative,M_b2eb8a1ce78f4743,train
5399,TOX27415,C=CC(C)(O)CC/C=C(\C)CC,0.0,valid,C=CC(C)(O)CC/C=C(\C)CC,C=CC(C)(O)CCC=C(C)CC,__ACYCLIC__,0,,included_representative,M_3ab12e1c8341e78e,train
5400,TOX27146,CCC(=O)Oc1ccc(/C(CC)=C(\CC)c2ccc(OC(=O)CC)cc2)cc1,1.0,valid,CCC(=O)Oc1ccc(/C(CC)=C(\CC)c2ccc(OC(=O)CC)cc2)cc1,CCC(=O)Oc1ccc(C(CC)=C(CC)c2ccc(OC(=O)CC)cc2)cc1,C(=Cc1ccccc1)c1ccccc1,0,,included_representative,M_67336bd1902b4e63,train
5401,TOX27149,CC(C)C1CCC(O)CC1,0.0,valid,CC(C)C1CCC(O)CC1,CC(C)C1CCC(O)CC1,C1CCCCC1,0,,included_representative,M_59af885ce76b9cc5,calibration
5402,TOX4793,COc1cc(Cl)c(OC)cc1Cl,,valid,COc1cc(Cl)c(OC)cc1Cl,COc1cc(Cl)c(OC)cc1Cl,c1ccccc1,0,,missing_label,,
5403,TOX27419,CC(C)CC=C(C=O)c1ccccc1,1.0,valid,CC(C)CC=C(C=O)c1ccccc1,CC(C)CC=C(C=O)c1ccccc1,c1ccccc1,0,,included_representative,M_7a8241d73ee8040c,train
5404,TOX4791,Clc1cccc2ccccc12,0.0,valid,Clc1cccc2ccccc12,Clc1cccc2ccccc12,c1ccc2ccccc2c1,0,,included_representative,M_b337b0f5fa5bf9f8,test
5405,TOX4797,CCC(Cl)[N+](=O)[O-],0.0,valid,CCC(Cl)=[N+]([O-])O,CCC(Cl)=[N+]([O-])O,__ACYCLIC__,0,,included_representative,M_b56d29f48bb12b0d,train
5406,TOX31577,Sc1ccccc1Cl,,valid,Sc1ccccc1Cl,Sc1ccccc1Cl,c1ccccc1,0,,missing_label,,
5407,TOX31576,CCS(=O)(=O)c1ccc(OC)c(C(=O)OC)c1,,valid,CCS(=O)(=O)c1ccc(OC)c(C(=O)OC)c1,CCS(=O)(=O)c1ccc(OC)c(C(=O)OC)c1,c1ccccc1,0,,missing_label,,
5408,TOX31575,ClCc1cccc(Cl)c1,,valid,ClCc1cccc(Cl)c1,ClCc1cccc(Cl)c1,c1ccccc1,0,,missing_label,,
5409,TOX31574,CCOC(=O)CN1CCCC1=O,,valid,CCOC(=O)CN1CCCC1=O,CCOC(=O)CN1CCCC1=O,O=C1CCCN1,0,,missing_label,,
5410,TOX31573,C/C(=C1\CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N,,valid,C/C(=C1\CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N,CC(=C1CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N,O=C1OCCC(=CNCc2cncnc2)S1,0,,missing_label,,
5411,TOX31572,CCCC(CCC)(C(=O)OCC)C(=O)OCC,,valid,CCCC(CCC)(C(=O)OCC)C(=O)OCC,CCCC(CCC)(C(=O)OCC)C(=O)OCC,__ACYCLIC__,0,,missing_label,,
5412,TOX31571,Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,,valid,Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,O=S(=O)(Nc1ncccn1)c1ccccc1,0,,missing_label,,
5413,TOX31570,C=C(C)C(=O)OCC(O)CO,,valid,C=C(C)C(=O)OCC(O)CO,C=C(C)C(=O)OCC(O)CO,__ACYCLIC__,0,,missing_label,,
5414,TOX31579,N#CSCC(=O)[O-],,valid,N#CSCC(=O)O,N#CSCC(=O)O,__ACYCLIC__,0,,missing_label,,
5415,TOX31578,CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,,valid,CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,O=C1c2ccccc2CN1c1ccccc1,0,,missing_label,,
5416,TOX24827,CC(=O)OCC(C)OC(C)=O,0.0,valid,CC(=O)OCC(C)OC(C)=O,CC(=O)OCC(C)OC(C)=O,__ACYCLIC__,0,,included_representative,M_886794a70055e806,train
5417,TOX24826,CC(C)CCCC(C)CC=O,0.0,valid,CC(C)CCCC(C)CC=O,CC(C)CCCC(C)CC=O,__ACYCLIC__,0,,included_representative,M_27d24f4843918c11,train
5418,TOX24825,CC(C)(C)c1cccc(O)c1,1.0,valid,CC(C)(C)c1cccc(O)c1,CC(C)(C)c1cccc(O)c1,c1ccccc1,0,,included_representative,M_57ad943ede098f36,train
5419,TOX24824,CC1=CCC(O)(C(C)C)CC1,0.0,valid,CC1=CCC(O)(C(C)C)CC1,CC1=CCC(O)(C(C)C)CC1,C1=CCCCC1,0,,included_representative,M_e3d027c2c1486dc8,calibration
5420,TOX24823,C=C(C)C(=O)[O-],0.0,valid,C=C(C)C(=O)O,C=C(C)C(=O)O,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_b225e583df6a2c80,train
5421,TOX24822,CC(CCO)CCc1ccccc1,0.0,valid,CC(CCO)CCc1ccccc1,CC(CCO)CCc1ccccc1,c1ccccc1,0,,included_representative,M_bb918007648d9e7c,train
5422,TOX24821,CCOC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,,valid,CCOC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,CCOC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,C=C(c1ccccc1)c1ccccc1,0,,missing_label,,
5423,TOX24829,COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,,valid,COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,O=C(CC(=O)c1ccccc1)c1ccccc1,0,,missing_label,,
5424,TOX24828,C=CCCCCCCCCC(=O)OCC,0.0,valid,C=CCCCCCCCCC(=O)OCC,C=CCCCCCCCCC(=O)OCC,__ACYCLIC__,0,,included_representative,M_7d69e441887be2bb,train
5425,TOX31613,CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,,valid,CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,CCN(CC)CC(=O)OCC(=O)C1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3C(O)CC21C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,missing_label,,
5426,TOX31610,CCO[C@H]1O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3,,valid,CCO[C@H]1O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3,CCOC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3,C1CC2CCOC3OC4CCC(C1)C23OO4,0,,missing_label,,
5427,TOX31611,Fc1cc(Br)ccc1CBr,,valid,Fc1cc(Br)ccc1CBr,Fc1cc(Br)ccc1CBr,c1ccccc1,0,,missing_label,,
5428,TOX31616,O=c1[nH]c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C\Br,,valid,O=c1[nH]c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C\Br,O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1C=CBr,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,,missing_label,,
5429,TOX31617,CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,,valid,CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CC(C)=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O,c1ncc2ncn(C3CCCO3)c2n1,0,,missing_label,,
5430,TOX31614,CCCC(=O)O[C@]1(C(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,,valid,CCCC(=O)O[C@]1(C(=O)CC)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,CCCC(=O)OC1(C(=O)CC)CCC2C3CC=C4CC(=O)CCC4(C)C3C(O)CC21C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,missing_label,,
5431,TOX31615,COc1ccc(/C(C)=C/C(=O)O)c(OC)c1,,valid,COc1ccc(/C(C)=C/C(=O)O)c(OC)c1,COc1ccc(C(C)=CC(=O)O)c(OC)c1,c1ccccc1,0,,missing_label,,
5432,TOX31618,CCOC(=O)C(O)c1ccccc1,,valid,CCOC(=O)C(O)c1ccccc1,CCOC(=O)C(O)c1ccccc1,c1ccccc1,0,,missing_label,,
5433,TOX31619,CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C,,valid,CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C,CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C,c1ccccc1,0,,missing_label,,
5434,TOX5776,O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,0.0,valid,O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,O=C1NC(=O)c2ccccc21,0,,included_representative,M_21ee156068ec41f5,test
5435,TOX5775,O=C1OC(=O)c2cc([N+](=O)[O-])ccc21,0.0,valid,O=C1OC(=O)c2cc([N+](=O)[O-])ccc21,O=C1OC(=O)c2cc([N+](=O)[O-])ccc21,O=C1OC(=O)c2ccccc21,0,,included_representative,M_a15b49fcc6cbf7e9,calibration
5436,TOX5774,O=c1[nH][nH]c(=O)c2cc([N+](=O)[O-])ccc12,,valid,O=c1[nH][nH]c(=O)c2cc([N+](=O)[O-])ccc12,O=c1[nH][nH]c(=O)c2cc([N+](=O)[O-])ccc12,O=c1[nH][nH]c(=O)c2ccccc12,0,,missing_label,,
5437,TOX5770,Nc1ccc([N+](=O)[O-])c(N)c1,,valid,Nc1ccc([N+](=O)[O-])c(N)c1,Nc1ccc([N+](=O)[O-])c(N)c1,c1ccccc1,0,,missing_label,,
5438,TOX1458,O=[N+]([O-])c1ccc(NCCO)c(OCCO)c1,0.0,valid,O=[N+]([O-])c1ccc(NCCO)c(OCCO)c1,O=[N+]([O-])c1ccc(NCCO)c(OCCO)c1,c1ccccc1,0,,included_representative,M_974fe51536aaf582,train
5439,TOX1456,O=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1,,valid,O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1,O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1,c1ccc(N=Nc2cccc3ccccc23)cc1,0,,missing_label,,
5440,TOX1457,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,0.0,valid,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,CC(C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,O=C(C=CC=CC=CC=CC=CC=CC=CC(=O)OC1CCCC(COC2CCCCO2)O1)OC1CCCC(COC2CCCCO2)O1,0,,included_representative,M_a5f6d0a2957345e7,calibration
5441,TOX1455,O=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1ccc(S(=O)(=O)[O-])cc1,0.0,valid,O=C(O)c1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)O)cc1,O=C(O)c1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)O)cc1,O=c1c(N=Nc2ccccc2)c[nH]n1-c1ccccc1,0,,included_representative,M_e84d53e9087a46f1,test
5442,TOX9203,CCN(CC)CCCl,,valid,CCN(CC)CCCl,CCN(CC)CCCl,__ACYCLIC__,0,,missing_label,,
5443,TOX9202,COC(=O)c1ccc2cc(C(=O)OC)ccc2c1,0.0,valid,COC(=O)c1ccc2cc(C(=O)OC)ccc2c1,COC(=O)c1ccc2cc(C(=O)OC)ccc2c1,c1ccc2ccccc2c1,0,,included_representative,M_96e48e9683c55e72,test
5444,TOX9207,Cc1cccc[n+]1[O-],,valid,Cc1cccc[n+]1[O-],Cc1cccc[n+]1[O-],c1cc[nH+]cc1,0,,missing_label,,
5445,TOX14376,CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1.O=C([O-])c1ccccc1,,multiple_carbon_fragments,,,,0,,missing_label,,
5446,TOX21818,CCC(C)C1CCCCC1=O,0.0,valid,CCC(C)C1CCCCC1=O,CCC(C)C1CCCCC1=O,O=C1CCCCC1,0,,included_representative,M_2d0e15eed616c5b7,test
5447,TOX25201,NC1CCN(c2cccc(Cl)n2)CC1,0.0,valid,NC1CCN(c2cccc(Cl)n2)CC1,NC1CCN(c2cccc(Cl)n2)CC1,c1ccc(N2CCCCC2)nc1,0,,included_representative,M_13dc062b3edcfa69,train
5448,TOX28504,C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,0.0,valid,C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,c1ccc(CCc2cnc3ncncc3n2)cc1,0,,included_representative,M_127135326879e503,calibration
5449,TOX28505,C/C=C1\NC(=O)[C@H]2CSSCCC=C[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O,0.0,valid,CCC1=NC(=O)C2CSSCCC=C[C@H](CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O,CCC1=NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O,O=C1C=NC(=O)C2CSSCCC=CC(CC(=O)NCC(=O)N2)OC(=O)CN1,0,,included_representative,M_f70de80903ea0171,calibration
5450,TOX21813,CC1CCC(CO)CC1,0.0,valid,CC1CCC(CO)CC1,CC1CCC(CO)CC1,C1CCCCC1,0,,included_representative,M_73e31227ad4d7dbb,calibration
5451,TOX28500,CCS(=O)(=O)C(C)(C)S(=O)(=O)CC,0.0,valid,CCS(=O)(=O)C(C)(C)S(=O)(=O)CC,CCS(=O)(=O)C(C)(C)S(=O)(=O)CC,__ACYCLIC__,0,,included_representative,M_7ea1ae49d8fe9ef6,train
5452,TOX28501,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,0.0,valid,NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,O=C1CNC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)CCSSCC(C(=O)N2CCCC2)NC(=O)CN1,0,,included_representative,M_83b311a81835e760,calibration
5453,TOX28502,CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0.0,valid,CC(=O)SCC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O,CC(=O)SCC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O,O=C(NCCc1ccccc1)C1CCCN1,0,,included_representative,M_81f196619b369acb,test
5454,TOX28503,CCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,0.0,valid,CCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O,CCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCC(=O)NCCc1ccccc1,0,,included_representative,M_a0462f94bd6cd697,calibration
5455,TOX25158,Nc1c2c(nc3ccccc13)CCCC2O,0.0,valid,Nc1c2c(nc3ccccc13)CCCC2O,Nc1c2c(nc3ccccc13)CCCC2O,c1ccc2nc3c(cc2c1)CCCC3,0,,included_representative,M_1aba62587f294e69,calibration
5456,TOX25157,N=C(N)NC(=O)Cc1c(Cl)cccc1Cl,0.0,valid,N=C(N)NC(=O)Cc1c(Cl)cccc1Cl,N=C(N)NC(=O)Cc1c(Cl)cccc1Cl,c1ccccc1,0,,included_representative,M_6225e7d3d93e0d57,train
5457,TOX25150,O=c1c2ccccc2[se]n1-c1ccccc1,1.0,valid,O=c1c2ccccc2[se]n1-c1ccccc1,O=c1c2ccccc2[se]n1-c1ccccc1,O=c1c2ccccc2[se]n1-c1ccccc1,0,,included_representative,M_16a91c9ba2da9e4d,train
5458,TOX25151,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,,valid,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,__ACYCLIC__,0,,missing_label,,
5459,TOX25152,O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2,,valid,O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2,O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2,O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccccc1)c1ccccc1)CC2,0,,missing_label,,
5460,TOX25153,Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2Cc1ccco1,0.0,valid,Cc1nc2c(=O)n(C)c(=O)n(Cc3ccco3)c2[nH]1,Cc1nc2c(=O)n(C)c(=O)n(Cc3ccco3)c2[nH]1,O=c1[nH]c(=O)n(Cc2ccco2)c2[nH]cnc12,0,,included_representative,M_4c93a486eb43a8d4,calibration
5461,TOX40,ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H](C4C=C[C@H]3C4)C1(Cl)C2(Cl)Cl,1.0,valid,ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@H]4C=CC(C4)[C@@H]3C1(Cl)C2(Cl)Cl,ClC1=C(Cl)C2(Cl)C3C4C=CC(C4)C3C1(Cl)C2(Cl)Cl,C1=CC2CC1C1C3C=CC(C3)C21,0,,consistent_duplicate_collapsed,M_baacb37b639f08af,train
5462,TOX43,NC(=O)NC1NC(=O)NC1=O,0.0,valid,NC(=O)Nc1[nH]c(=O)[nH]c1O,NC(=O)Nc1[nH]c(=O)[nH]c1O,O=c1[nH]cc[nH]1,0,,included_representative,M_695d82178c83b6cf,calibration
5463,TOX44,C=CCO,0.0,valid,C=CCO,C=CCO,__ACYCLIC__,0,,included_representative,M_aa5130f1b438b19c,train
5464,TOX45,C=CCCl,0.0,valid,C=CCCl,C=CCCl,__ACYCLIC__,0,,included_representative,M_e19d9ad75946beba,train
5465,TOX46,C=CCOCC1CO1,0.0,valid,C=CCOCC1CO1,C=CCOCC1CO1,C1CO1,0,,included_representative,M_540cd6c9ca939183,test
5466,TOX47,C=CCN=C=S,0.0,valid,C=CCN=C=S,C=CCN=C=S,__ACYCLIC__,0,,included_representative,M_43d3a9abd9631c9a,train
5467,TOX48,C=CCOC(=O)CC(C)C,0.0,valid,C=CCOC(=O)CC(C)C,C=CCOC(=O)CC(C)C,__ACYCLIC__,0,,included_representative,M_32b615175ceb7d06,train
5468,TOX6035,[S-]c1nc2ccccc2s1,1.0,valid,S=c1[nH]c2ccccc2s1,S=c1[nH]c2ccccc2s1,S=c1[nH]c2ccccc2s1,0,,consistent_duplicate_collapsed,M_f34a7af35f20b8c4,train
5469,TOX5276,CCCCNCC,0.0,valid,CCCCNCC,CCCCNCC,__ACYCLIC__,0,,included_representative,M_0c6f9d6bc0b8a46f,train
5470,TOX3324,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,0.0,valid,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,O=c1ccc(-c2ccncc2)c[nH]1,0,,included_representative,M_753c79178bfaca78,test
5471,TOX3325,CN1CCN2c3ncccc3Cc3ccccc3C2C1,0.0,valid,CN1CCN2c3ncccc3Cc3ccccc3C2C1,CN1CCN2c3ncccc3Cc3ccccc3C2C1,c1ccc2c(c1)Cc1cccnc1N1CCNCC21,0,,included_representative,M_7a89e38eab49707f,train
5472,TOX3322,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,1.0,valid,CC#C[C@]1(O)CC[C@H]2C3=C(C4=C(CC3)CC(=O)CC4)C(c3ccc(N(C)C)cc3)C[C@@]21C,CC#CC1(O)CCC2C3=C(C4=C(CC3)CC(=O)CC4)C(c3ccc(N(C)C)cc3)CC21C,O=C1CCC2=C(CCC3=C2C(c2ccccc2)CC2CCCC32)C1,0,,included_representative,M_688720688477a532,train
5473,TOX888,Cc1cccc2cccnc12,0.0,valid,Cc1cccc2cccnc12,Cc1cccc2cccnc12,c1ccc2ncccc2c1,0,,included_representative,M_6a9315c6a87d831f,train
5474,TOX7120,O=S([O-])CO,0.0,valid,O=S(O)CO,O=S(O)CO,__ACYCLIC__,0,,included_representative,M_cd59874f292973b7,train
5475,TOX887,Cc1ccc2ncccc2c1,0.0,valid,Cc1ccc2ncccc2c1,Cc1ccc2ncccc2c1,c1ccc2ncccc2c1,0,,included_representative,M_03d66763276b2c59,train
5476,TOX886,COC(=O)C(c1ccccc1)C1CCCCN1,0.0,valid,COC(=O)C(c1ccccc1)C1CCCCN1,COC(=O)C(c1ccccc1)C1CCCCN1,c1ccc(CC2CCCCN2)cc1,0,,included_representative,M_172d951e60ab1251,test
5477,TOX3329,NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,0.0,valid,NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1,NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_25f47a441a565333,calibration
5478,TOX5278,CCSC(=O)Cl,0.0,valid,CCSC(=O)Cl,CCSC(=O)Cl,__ACYCLIC__,0,,included_representative,M_4a7093cd0738964f,train
5479,TOX1871,Oc1ccc(Cl)cc1,1.0,valid,Oc1ccc(Cl)cc1,Oc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_193583dd9596d110,train
5480,TOX1365,Cc1ccc(N)cc1,0.0,valid,Cc1ccc(N)cc1,Cc1ccc(N)cc1,c1ccccc1,0,,included_representative,M_2bd76cb4ad977788,train
5481,TOX1873,C=CC(=O)OCC(C)C,0.0,valid,C=CC(=O)OCC(C)C,C=CC(=O)OCC(C)C,__ACYCLIC__,0,,included_representative,M_47781889d6a8742c,train
5482,TOX1874,CCCBr,0.0,valid,CCCBr,CCCBr,__ACYCLIC__,0,,included_representative,M_3ce6173f5159aa3d,train
5483,TOX1877,OCCCl,0.0,valid,OCCCl,OCCCl,__ACYCLIC__,0,,included_representative,M_70c847f63ce586da,train
5484,TOX1879,CCC#N,0.0,valid,CCC#N,CCC#N,__ACYCLIC__,0,,included_representative,M_04a03f058eccd278,train
5485,TOX18864,CCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,1.0,valid,CCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,CCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_adfb3f3ea1120fa9,calibration
5486,TOX1744,CCCC(C)C1(CC)C(=O)N=C([S-])NC1=O,0.0,valid,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,O=C1CC(=O)NC(=S)N1,0,,included_representative,M_91936626fc361d7e,test
5487,TOX15156,CCC(=O)OCCc1ccccc1,0.0,valid,CCC(=O)OCCc1ccccc1,CCC(=O)OCCc1ccccc1,c1ccccc1,0,,included_representative,M_7bbeaa3288fd43b5,train
5488,TOX15152,CC1(C)C(=O)NC(=O)N1CO,0.0,valid,CC1(C)C(=O)NC(=O)N1CO,CC1(C)C(=O)NC(=O)N1CO,O=C1CNC(=O)N1,0,,included_representative,M_c1751d071441d33c,test
5489,TOX614,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C,1.0,valid,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C,C#CC1(OC(C)=O)CCC2C3CCC4=CC(OC(C)=O)CCC4C3CCC21C,C1=C2CCC3C4CCCC4CCC3C2CCC1,0,,included_representative,M_889a5cf5ad4def7f,train
5490,TOX615,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,0.0,valid,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,c1ccc2c3c([nH]c2c1)COCC3,0,,included_representative,M_932305a3638c7dfc,calibration
5491,TOX337,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,,multiple_carbon_fragments,,,,0,,missing_label,,
5492,TOX336,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,0.0,valid,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_226a68ed465d252d,train
5493,TOX332,O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,valid,O=C(O)CC(O)(CC(=O)O)C(=O)O,O=C(O)CC(O)(CC(=O)O)C(=O)O,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_2f39aebbdaac795d,train
5494,TOX331,CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,0.0,valid,CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,c1ccc(C2CC2)cc1,0,,included_representative,M_96d0a3293f1c5893,test
5495,TOX330,Nc1ccccc1C(=O)OCC=Cc1ccccc1,,valid,Nc1ccccc1C(=O)OCC=Cc1ccccc1,Nc1ccccc1C(=O)OCC=Cc1ccccc1,O=C(OCC=Cc1ccccc1)c1ccccc1,0,,missing_label,,
5496,TOX21266,CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-],0.0,valid,CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-],CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-],__ACYCLIC__,0,,included_representative,M_022cca14327e002d,train
5497,TOX21265,CCCCCCCCC(CO)CCCCCC,0.0,valid,CCCCCCCCC(CO)CCCCCC,CCCCCCCCC(CO)CCCCCC,__ACYCLIC__,0,,included_representative,M_51e47f0e8a62eb22,train
5498,TOX21263,Cc1c(Cl)cccc1[N+](=O)[O-],0.0,valid,Cc1c(Cl)cccc1[N+](=O)[O-],Cc1c(Cl)cccc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_1e6fc792ac7623df,train
5499,TOX21261,C=CCOCC(O)CCl,0.0,valid,C=CCOCC(O)CCl,C=CCOCC(O)CCl,__ACYCLIC__,0,,included_representative,M_a5bdf659775c50d7,train
5500,TOX21268,CCOC(=O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1,,valid,CCOC(=O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1,CCOC(=O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1,c1ccc(-n2cncn2)cc1,0,,missing_label,,
5501,TOX963,Nc1cc([N+](=O)[O-])ccc1C(=O)O,1.0,valid,Nc1cc([N+](=O)[O-])ccc1C(=O)O,Nc1cc([N+](=O)[O-])ccc1C(=O)O,c1ccccc1,0,,included_representative,M_6316b21450554e02,train
5502,TOX612,CCC(C(=O)NC(N)=O)c1ccccc1,0.0,valid,CCC(C(=O)NC(N)=O)c1ccccc1,CCC(C(=O)NC(N)=O)c1ccccc1,c1ccccc1,0,,included_representative,M_bbc2c6b3b4250414,train
5503,TOX12518,O=c1ssc(Cl)c1Cl,,valid,O=c1ssc(Cl)c1Cl,O=c1ssc(Cl)c1Cl,O=c1ccss1,0,,missing_label,,
5504,TOX13163,O=C(O)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O,,valid,O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O,O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O,c1ccc(N=Nc2ccccc2)cc1,0,,missing_label,,
5505,TOX26576,CCN1C(=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21,1.0,valid,CCN1C(=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21,CCN1C(=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21,C(=Cc1ccc2ccccc2[nH+]1)C=C1C=Cc2ccccc2N1,0,,included_representative,M_e1f5f6367214a8eb,train
5506,TOX26903,N=C(N)NN=C(C=Cc1ccc([N+](=O)[O-])o1)C=Cc1ccc([N+](=O)[O-])o1,1.0,valid,N=C(N)N=NC(C=Cc1ccc([N+](=O)[O-])o1)=CCc1ccc([N+](=O)[O-])o1,N=C(N)N=NC(C=Cc1ccc([N+](=O)[O-])o1)=CCc1ccc([N+](=O)[O-])o1,C(C=Cc1ccco1)=CCc1ccco1,0,,included_representative,M_f61a03f3727f6043,train
5507,TOX27537,CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC,0.0,valid,CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC,CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC,__ACYCLIC__,0,,included_representative,M_9355c3ae26236f61,train
5508,TOX26831,O=C([O-])CC(O)C(=O)[O-],,valid,O=C(O)CC(O)C(=O)O,O=C(O)CC(O)C(=O)O,__ACYCLIC__,0,,missing_label,M_fe68aee4fb5a43c8,train
5509,TOX27539,O=C(OCCCCCCOC(=O)c1ccccc1)c1ccccc1,0.0,valid,O=C(OCCCCCCOC(=O)c1ccccc1)c1ccccc1,O=C(OCCCCCCOC(=O)c1ccccc1)c1ccccc1,O=C(OCCCCCCOC(=O)c1ccccc1)c1ccccc1,0,,included_representative,M_ebabdd11825c2004,calibration
5510,TOX27318,NC(=O)N(O)[C@@H]1COc2cc(OCc3ccccc3)ccc21,,valid,NC(=O)N(O)[C@@H]1COc2cc(OCc3ccccc3)ccc21,NC(=O)N(O)C1COc2cc(OCc3ccccc3)ccc21,c1ccc(COc2ccc3c(c2)OCC3)cc1,0,,missing_label,,
5511,TOX27319,CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)cc1)[C@@H](O)C(C)(C)O2,0.0,valid,CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)cc1)[C@@H](O)C(C)(C)O2,CC(=O)c1ccc2c(c1)C(NC(=O)c1ccc(F)cc1)C(O)C(C)(C)O2,O=C(NC1CCOc2ccccc21)c1ccccc1,0,,included_representative,M_cb3de5f1103c946f,train
5512,TOX27315,CCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc(OC)cc3)CC2)ccc1OCC(=O)O,1.0,valid,CCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc(OC)cc3)CC2)ccc1OCC(=O)O,CCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc(OC)cc3)CC2)ccc1OCC(=O)O,c1ccc(SCc2sc(-c3ccccc3)nc2CN2CCN(c3ccccc3)CC2)cc1,0,,included_representative,M_cc93b07e41dcba9b,train
5513,TOX27316,CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2,,valid,CCCCN1C(=O)C([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2,CCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2,O=C1NC2(CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)C(=O)NC1CC1CCCCC1,0,,missing_label,,
5514,TOX27310,Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1,,valid,Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1,Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1,O=C(c1ccccc1)c1ccccc1NCCc1ccc(OCCc2coc(-c3ccccc3)n2)cc1,0,,missing_label,,
5515,TOX27311,CNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3cccc(F)c3)CC2)c(Cl)cc1F,,valid,CNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3cccc(F)c3)CC2)c(Cl)cc1F,CNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3cccc(F)c3)CC2)c(Cl)cc1F,O=C(c1ccccc1)N1CCC(CCN2C3CCC2CC(n2cnc4ccccc42)C3)(c2ccccc2)CC1,0,,missing_label,,
5516,TOX27312,N#Cc1ccc(N(CC(N)=O)CC(F)(F)F)cc1C(F)(F)F,,valid,N#Cc1ccc(N(CC(N)=O)CC(F)(F)F)cc1C(F)(F)F,N#Cc1ccc(N(CC(N)=O)CC(F)(F)F)cc1C(F)(F)F,c1ccccc1,0,,missing_label,,
5517,TOX27313,CCN(C(=O)c1cc(C)cc(OC[C@H](C)Nc2ccncc2)c1)C(C)C,0.0,valid,CCN(C(=O)c1cc(C)cc(OC[C@H](C)Nc2ccncc2)c1)C(C)C,CCN(C(=O)c1cc(C)cc(OCC(C)Nc2ccncc2)c1)C(C)C,c1ccc(OCCNc2ccncc2)cc1,0,,included_representative,M_8a9d622d3bf9c9cd,train
5518,TOX26409,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,0.0,valid,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,O=C(NCCCN1CCOCC1)c1ccccc1,0,,included_representative,M_29913ada006a4ec6,test
5519,TOX28543,CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,0.0,valid,CSCCC(NC(=O)C(Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)C(N)CC(=O)O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O,CSCCC(NC(=O)C(Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)C(N)CC(=O)O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O,O=C(CCc1ccccc1)NCC(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)NCCc1ccccc1,0,,included_representative,M_9656b5f600df3864,test
5520,TOX2329,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O,0.0,valid,C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O,CC12CCC(=O)CC1=CCC1C2CCC2(C)C(O)CCC12,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_af65266340c2de7b,train
5521,TOX26402,O=[N+]([O-])c1ccc(C=NO)o1,,valid,O=[N+]([O-])c1ccc(C=NO)o1,O=[N+]([O-])c1ccc(C=NO)o1,c1ccoc1,0,,missing_label,,
5522,TOX26401,Cc1ccc(O)c2ncccc12,0.0,valid,Cc1ccc(O)c2ncccc12,Cc1ccc(O)c2ncccc12,c1ccc2ncccc2c1,0,,included_representative,M_7f2e9dbae0a83fcc,train
5523,TOX26400,CC(O)C(=O)O.CCCCCCCCCCCCCCNCCO,,multiple_carbon_fragments,,,,0,,missing_label,,
5524,TOX26951,CNCCCC1c2ccccc2C=Cc2ccccc21,,valid,CNCCCC1c2ccccc2C=Cc2ccccc21,CNCCCC1c2ccccc2C=Cc2ccccc21,C1=Cc2ccccc2Cc2ccccc21,0,,missing_label,,
5525,TOX26406,O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1,0.0,valid,O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1,O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1,O=C(Nc1ccccc1)c1ccccc1,0,,included_representative,M_54a66eec8de96f43,test
5526,TOX26405,COc1ccccc1OC(=O)Oc1ccccc1OC,0.0,valid,COc1ccccc1OC(=O)Oc1ccccc1OC,COc1ccccc1OC(=O)Oc1ccccc1OC,O=C(Oc1ccccc1)Oc1ccccc1,0,,included_representative,M_725ddf320d3be568,test
5527,TOX26404,O=C(/C=C/c1ccccc1)NCCO,,valid,O=C(/C=C/c1ccccc1)NCCO,O=C(C=Cc1ccccc1)NCCO,c1ccccc1,0,,missing_label,,
5528,TOX28546,CC(=O)CCC=C(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,0.0,valid,CC(=O)CCC=C(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,CC(=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C,__ACYCLIC__,0,,included_representative,M_bd111caa960c043e,train
5529,TOX22244,O=C(Nc1ccc(O)cc1)c1ccccc1O,1.0,valid,O=C(Nc1ccc(O)cc1)c1ccccc1O,O=C(Nc1ccc(O)cc1)c1ccccc1O,O=C(Nc1ccccc1)c1ccccc1,0,,included_representative,M_e17101ab52b477a8,test
5530,TOX22247,CC(C)(C)C1(CCc2ccc(Cl)cc2)CO1,,valid,CC(C)(C)C1(CCc2ccc(Cl)cc2)CO1,CC(C)(C)C1(CCc2ccc(Cl)cc2)CO1,c1ccc(CCC2CO2)cc1,0,,missing_label,,
5531,TOX28547,O=P([O-])(O)C(Sc1ccc(Cl)cc1)P(=O)([O-])O,0.0,valid,O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O,O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O,c1ccccc1,0,,included_representative,M_ca4a70fa3a62f868,train
5532,TOX22243,CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O,0.0,valid,CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O,CCCCCCCCC=CCCCCCCCC(=O)N(C)CC(=O)O,__ACYCLIC__,0,,included_representative,M_30da9a7822eab95a,train
5533,TOX22242,CCc1ccccc1N,,valid,CCc1ccccc1N,CCc1ccccc1N,c1ccccc1,0,,missing_label,,
5534,TOX28896,CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,0.0,valid,CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,c1ccc2c(c1)Sc1ccccc1N2CCCN1CCCCC1,0,,included_representative,M_4003d0700d93919c,train
5535,TOX28897,CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1,0.0,valid,CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1,CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1,O=c1ccoc2ccc(Oc3ccccc3)cc12,0,,included_representative,M_e105695811da9c6d,train
5536,TOX24645,NNc1nncc2ccccc12,0.0,valid,NNc1nncc2ccccc12,NNc1nncc2ccccc12,c1ccc2cnncc2c1,0,,included_representative,M_ff7f2fde5e014e27,train
5537,TOX28895,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O,0.0,valid,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC=C(C)C=Cc1c(C)c(O)c2ccccc2c1O,CC(C)=CCCC(C)=CCCC(C)=CCC=C(C)C=Cc1c(C)c(O)c2ccccc2c1O,c1ccc2ccccc2c1,0,,included_representative,M_7274d0c747bf9f58,test
5538,TOX28892,O=S(=O)(OC[C@H]1O[C@H](O[C@]2(COS(=O)(=O)O[AlH3](O)O)O[C@H](COS(=O)(=O)O[AlH3](O)O)[C@@H](OS(=O)(=O)O[AlH3](O)O)[C@@H]2OS(=O)(=O)O[AlH3](O)O)[C@H](OS(=O)(=O)O[AlH3](O)O)[C@@H](OS(=O)(=O)O[AlH3](O)O)[C@@H]1OS(=O)(=O)O[AlH3](O)O)O[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O,0.0,invalid_smiles,,,,0,,invalid_smiles,,
5539,TOX24642,CC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)cc1,1.0,valid,CC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)cc1,CC(=O)OCCN(CCOC(C)=O)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2C#N)cc1,c1ccc(N=Nc2ccccc2)cc1,0,,included_representative,M_7ecfe4d784f85240,test
5540,TOX24865,CCCCCCCCCCCCCCN(CCO)CCO,,valid,CCCCCCCCCCCCCCN(CCO)CCO,CCCCCCCCCCCCCCN(CCO)CCO,__ACYCLIC__,0,,missing_label,,
5541,TOX26342,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0,valid,CC(=O)C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,C1CCC2C(C1)CCC1C3CCCC3CCC21,0,,included_representative,M_879676364af780ba,train
5542,TOX26175,CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,,valid,CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,c1ccc2c(c1)Nc1ccccc1S2,0,,missing_label,,
5543,TOX1201,CCCOC(=O)c1cc(O)c(O)c(O)c1,1.0,valid,CCCOC(=O)c1cc(O)c(O)c(O)c1,CCCOC(=O)c1cc(O)c(O)c(O)c1,c1ccccc1,0,,included_representative,M_0f581661fa079254,train
5544,TOX26174,Oc1ccccc1C=NCc1ccccc1,,valid,Oc1ccccc1C=NCc1ccccc1,Oc1ccccc1C=NCc1ccccc1,C(=NCc1ccccc1)c1ccccc1,0,,missing_label,,
5545,TOX1206,CC(O)CO,0.0,valid,CC(O)CO,CC(O)CO,__ACYCLIC__,0,,included_representative,M_bb36e186d83e4160,train
5546,TOX10056,Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1,1.0,valid,Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1,Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_df4c8fc534a2c028,train
5547,TOX26173,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1,0.0,valid,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1,0,,included_representative,M_3c9367f14f0faf5e,train
5548,TOX1209,CCCc1cc(=O)[nH]c(=S)[nH]1,0.0,valid,CCCc1cc(=O)[nH]c(=S)[nH]1,CCCc1cc(=O)[nH]c(=S)[nH]1,O=c1cc[nH]c(=S)[nH]1,0,,included_representative,M_274711b114d6c63d,test
5549,TOX9072,CCc1cnc(C(=O)O)c(C(=O)O)c1,0.0,valid,CCc1cnc(C(=O)O)c(C(=O)O)c1,CCc1cnc(C(=O)O)c(C(=O)O)c1,c1ccncc1,0,,included_representative,M_44e5543f373d3c34,train
5550,TOX7338,C/C(Cl)=C/CCl,0.0,valid,C/C(Cl)=C/CCl,CC(Cl)=CCCl,__ACYCLIC__,0,,included_representative,M_cfa50e85d47db8ab,train
5551,TOX7334,CCO[Si](CCC#N)(OCC)OCC,0.0,valid,CCO[Si](CCC#N)(OCC)OCC,CCO[Si](CCC#N)(OCC)OCC,__ACYCLIC__,0,,included_representative,M_24272828365f4df8,train
5552,TOX7333,CCO[Si](CCCN)(OCC)OCC,0.0,valid,CCO[Si](CCCN)(OCC)OCC,CCO[Si](CCCN)(OCC)OCC,__ACYCLIC__,0,,included_representative,M_267181c30cf3bbf6,train
5553,TOX4589,FC(F)(F)c1ccccc1,0.0,valid,FC(F)(F)c1ccccc1,FC(F)(F)c1ccccc1,c1ccccc1,0,,included_representative,M_84eb45bb72f4abac,train
5554,TOX4586,c1ccc2scnc2c1,0.0,valid,c1ccc2scnc2c1,c1ccc2scnc2c1,c1ccc2scnc2c1,0,,included_representative,M_5a0630b242bf5e78,test
5555,TOX4585,c1ccc2c(c1)ccc1ncccc12,,valid,c1ccc2c(c1)ccc1ncccc12,c1ccc2c(c1)ccc1ncccc12,c1ccc2c(c1)ccc1ncccc12,0,,missing_label,,
5556,TOX4580,CC(=O)OC(C(=O)c1ccccc1)c1ccccc1,0.0,valid,CC(=O)OC(C(=O)c1ccccc1)c1ccccc1,CC(=O)OC(C(=O)c1ccccc1)c1ccccc1,O=C(Cc1ccccc1)c1ccccc1,0,,included_representative,M_e5fdd17e9097a896,calibration
5557,TOX25815,CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1,,valid,CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1,CN(C)CC=C(c1ccc(Br)cc1)c1cccnc1,C=C(c1ccccc1)c1cccnc1,0,,missing_label,,
5558,TOX25814,CI.CN1[C@H]2CC[C@@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
5559,TOX25811,c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1,,valid,c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1,c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1,c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1,0,,missing_label,,
5560,TOX25810,O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1,,valid,O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1,O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1,O=C(CCCN1CCC(c2ccccc2)CC1)c1ccccc1,0,,missing_label,,
5561,TOX25813,Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1,0.0,valid,Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1,Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1,O=c1ccc(-c2ccc3nccn3c2)c[nH]1,0,,included_representative,M_302dd9defb9d6ec9,train
5562,TOX650,O=C(O)c1cc(O)c(O)c(O)c1,0.0,valid,O=C(O)c1cc(O)c(O)c(O)c1,O=C(O)c1cc(O)c(O)c(O)c1,c1ccccc1,0,,included_representative,M_06fa7cef96696340,train
5563,TOX652,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,0.0,valid,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,c1ccccc1,0,,included_representative,M_cc3a69313d732a53,train
5564,TOX653,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1,1.0,valid,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1,[N+]=C1C=CC(=C(c2ccccc2)c2ccccc2)C=C1,0,,included_representative,M_0916572182d89c34,train
5565,TOX654,CC(=O)OC/C=C(\C)CCC=C(C)C,0.0,valid,CC(=O)OC/C=C(\C)CCC=C(C)C,CC(=O)OCC=C(C)CCC=C(C)C,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_4de650ff445e6c42,train
5566,TOX656,C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,0.0,valid,C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2C3C(=O)O,C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O,C=C1CC23CC1CCC2C12C=CCC(C(=O)O1)C2C3,0,,included_representative,M_b3dfc9fd3a9f1a75,train
5567,TOX24364,BrCCCCBr,0.0,valid,BrCCCCBr,BrCCCCBr,__ACYCLIC__,0,,included_representative,M_e53d2d589d85af05,train
5568,TOX27948,OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,valid,OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,C1CCC(OC2CCCCO2)OC1,0,,included_representative,M_7a39a9ff10ef1482,train
5569,TOX24494,O=C(Cc1ccccc1)OCCc1ccccc1,0.0,valid,O=C(Cc1ccccc1)OCCc1ccccc1,O=C(Cc1ccccc1)OCCc1ccccc1,O=C(Cc1ccccc1)OCCc1ccccc1,0,,included_representative,M_bdba6dad8c824a51,train
5570,TOX24495,CC(=O)CCc1ccc(O)cc1,0.0,valid,CC(=O)CCc1ccc(O)cc1,CC(=O)CCc1ccc(O)cc1,c1ccccc1,0,,included_representative,M_c56fa960f36f625d,train
5571,TOX24360,CC(C)CCCC(C)CCO,0.0,valid,CC(C)CCCC(C)CCO,CC(C)CCCC(C)CCO,__ACYCLIC__,0,,included_representative,M_1aa73e1313b880ad,train
5572,TOX24361,NNC(=O)CCCCC(=O)NN,,valid,NNC(=O)CCCCC(=O)NN,NNC(=O)CCCCC(=O)NN,__ACYCLIC__,0,,missing_label,,
5573,TOX24362,O=C1CCCC(=O)O1,0.0,valid,O=C1CCCC(=O)O1,O=C1CCCC(=O)O1,O=C1CCCC(=O)O1,0,,included_representative,M_f10b18c3b9698931,train
5574,TOX24363,CCCCCCCCCC(=O)OCC,0.0,valid,CCCCCCCCCC(=O)OCC,CCCCCCCCCC(=O)OCC,__ACYCLIC__,0,,included_representative,M_f0974e4552d17fd5,train
5575,TOX27941,CCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
5576,TOX27940,CCn1cc[n+](C)c1.N#CN=C=[N-],0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
5577,TOX27943,CCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,,multiple_carbon_fragments,,,,0,,missing_label,,
5578,TOX27945,O=C(O)c1ccccc1O.OCCN(CCO)CCO,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
5579,TOX27944,CCCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,,multiple_carbon_fragments,,,,0,,missing_label,,
5580,TOX27946,COP(=O)([O-])OC.Cn1cc[n+](C)c1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
5581,TOX9698,O=S(=O)([O-])OOS(=O)(=O)[O-],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
5582,TOX9692,O=[N+]([O-])[O-].[K+],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
5583,TOX5185,CCCNCCC,0.0,valid,CCCNCCC,CCCNCCC,__ACYCLIC__,0,,included_representative,M_f5bd83f477a53cd0,train
5584,TOX5186,CCC(O)OC(O)CC,0.0,valid,CCC(O)OC(O)CC,CCC(O)OC(O)CC,__ACYCLIC__,0,,included_representative,M_4893ff1b95fe39ed,train
5585,TOX19657,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,0.0,valid,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,Nc1nc(F)nc2c1ncn2C1OC(CO)C(O)C1O,c1ncc2ncn(C3CCCO3)c2n1,0,,included_representative,M_ce4aa2d92f243071,test
5586,TOX5183,O=C(Nc1ccccc1)Nc1ccccc1,1.0,valid,O=C(Nc1ccccc1)Nc1ccccc1,O=C(Nc1ccccc1)Nc1ccccc1,O=C(Nc1ccccc1)Nc1ccccc1,0,,included_representative,M_f53c8545aaf2f2b9,train
5587,TOX28947,OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,1.0,valid,OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,c1ccc(C2CCN(CCCC(c3ccccc3)c3ccccc3)CC2)cc1,0,,included_representative,M_25341ad37a34e5a9,train
5588,TOX26310,OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,,valid,OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C(CCN1CCNCC1)=C1c2ccccc2Sc2ccccc21,0,,missing_label,,
5589,TOX31393,CC(CC(C(N)=O)(c1ccccc1)c1ccccc1)N(C)C,,valid,CC(CC(C(N)=O)(c1ccccc1)c1ccccc1)N(C)C,CC(CC(C(N)=O)(c1ccccc1)c1ccccc1)N(C)C,c1ccc(Cc2ccccc2)cc1,0,,missing_label,,
5590,TOX31392,O=C(C1CCCCC1)N1CC(=O)N2CCCc3ccccc3C2C1,,valid,O=C(C1CCCCC1)N1CC(=O)N2CCCc3ccccc3C2C1,O=C(C1CCCCC1)N1CC(=O)N2CCCc3ccccc3C2C1,O=C(C1CCCCC1)N1CC(=O)N2CCCc3ccccc3C2C1,0,,missing_label,,
5591,TOX31391,CN1Cc2cc(C(=O)N3CCC(C4CCNCC4)CC3)ccc2N[C@@H](CC(=O)O)C1=O,,valid,CN1Cc2cc(C(=O)N3CCC(C4CCNCC4)CC3)ccc2NC(CC(=O)O)C1=O,CN1Cc2cc(C(=O)N3CCC(C4CCNCC4)CC3)ccc2NC(CC(=O)O)C1=O,O=C1CNc2ccc(C(=O)N3CCC(C4CCNCC4)CC3)cc2CN1,0,,missing_label,,
5592,TOX31390,COCCOc1cccc(S(=O)(=O)[N-]c2ncccn2)c1,,valid,COCCOc1cccc(S(=O)(=O)Nc2ncccn2)c1,COCCOc1cccc(S(=O)(=O)Nc2ncccn2)c1,O=S(=O)(Nc1ncccn1)c1ccccc1,0,,missing_label,,
5593,TOX31397,Oc1ccccc1-c1nnco1,,valid,Oc1ccccc1-c1nnco1,Oc1ccccc1-c1nnco1,c1ccc(-c2nnco2)cc1,0,,missing_label,,
5594,TOX31396,C1CN2CCC1CC2,,valid,C1CN2CCC1CC2,C1CN2CCC1CC2,C1CN2CCC1CC2,0,,missing_label,,
5595,TOX31395,CCN(CC)CCN,,valid,CCN(CC)CCN,CCN(CC)CCN,__ACYCLIC__,0,,missing_label,,
5596,TOX31398,CCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O,,valid,CCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O,CCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,0,,missing_label,,
5597,TOX6422,CS(=O)(=O)O,0.0,valid,CS(=O)(=O)O,CS(=O)(=O)O,__ACYCLIC__,0,,included_representative,M_dd1bf5d24be9170f,train
5598,TOX6423,C[Si](C)(C)C,0.0,valid,C[Si](C)(C)C,C[Si](C)(C)C,__ACYCLIC__,0,,included_representative,M_9b8998243f964771,train
5599,TOX14588,CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O,1.0,valid,CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O,CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O,O=C1OC(c2ccc(Oc3ccccc3)cc2)C(=O)N1Nc1ccccc1,0,,included_representative,M_a021b5e01de3565b,calibration
5600,TOX2519,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,0.0,valid,Nc1nc(=O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,O=c1nc[nH]c2ncc(CNc3ccccc3)nc12,0,,included_representative,M_2664dfdc7211d4c3,calibration
5601,TOX14583,CCOC(=O)Cc1cccc2ccccc12,,valid,CCOC(=O)Cc1cccc2ccccc12,CCOC(=O)Cc1cccc2ccccc12,c1ccc2ccccc2c1,0,,missing_label,,
5602,TOX5237,BrCC1CO1,,valid,BrCC1CO1,BrCC1CO1,C1CO1,0,,missing_label,,
5603,TOX5234,O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12,,valid,O=C(O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12,O=C(O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12,O=c1ccc2c(-c3ccccc3)c3ccccc3oc-2c1,0,,missing_label,,
5604,TOX14580,CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C,0.0,valid,CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C,CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C,c1ccc2c(c1)CCO2,0,,included_representative,M_e5c64560d04731b3,train
5605,TOX14586,CCOc1cc(C(C)(C)C)ccc1C1COC(c2c(F)cccc2F)=N1,,valid,CCOc1cc(C(C)(C)C)ccc1C1COC(c2c(F)cccc2F)=N1,CCOc1cc(C(C)(C)C)ccc1C1COC(c2c(F)cccc2F)=N1,c1ccc(C2=NC(c3ccccc3)CO2)cc1,0,,missing_label,,
5606,TOX2510,Cc1cc(Cl)ccc1O,1.0,valid,Cc1cc(Cl)ccc1O,Cc1cc(Cl)ccc1O,c1ccccc1,0,,included_representative,M_2c0e6a50ef99d83a,train
5607,TOX5231,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,1.0,valid,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,O=C1c2ccccc2C(=O)c2ccccc21,0,,included_representative,M_b3b5c2f67314c012,test
5608,TOX3179,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12,0.0,valid,COC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)C)C1c1cccc2nonc12,COC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)C)C1c1cccc2nonc12,C1=CC(c2cccc3nonc23)CC=N1,0,,included_representative,M_c299a8d5b52f7fc7,train
5609,TOX15013,Cl[Zn]Cl,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
5610,TOX3171,Cc1cc(C(=O)NNCc2ccccc2)no1,0.0,valid,Cc1cc(C(=O)NNCc2ccccc2)no1,Cc1cc(C(=O)NNCc2ccccc2)no1,O=C(NNCc1ccccc1)c1ccon1,0,,included_representative,M_b072c82bbb7af80e,train
5611,TOX3170,CC(C)COC(=O)c1ccc(N)cc1,0.0,valid,CC(C)COC(=O)c1ccc(N)cc1,CC(C)COC(=O)c1ccc(N)cc1,c1ccccc1,0,,included_representative,M_a0b686fe1c55cc84,train
5612,TOX3176,O=[N+]([O-])O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12,0.0,valid,O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O,O=[N+]([O-])OC1COC2C(O)COC12,C1CC2OCCC2O1,0,,included_representative,M_8ca0d9bf1d4db4cd,calibration
5613,TOX3174,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C,0.0,valid,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_8fe76c56662b20be,calibration
5614,TOX6523,O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl,0.0,valid,O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl,O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl,O=c1[nH]c(=O)[nH]c(=O)[nH]1,0,,included_representative,M_400b7fb90567c853,test
5615,TOX6520,Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1,1.0,valid,Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1,Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1,c1ccc2ccccc2c1,0,,included_representative,M_62cef446fe85324f,test
5616,TOX6527,Cc1cc(S(=O)(=O)O)c(N)cc1Cl,0.0,valid,Cc1cc(S(=O)(=O)O)c(N)cc1Cl,Cc1cc(S(=O)(=O)O)c(N)cc1Cl,c1ccccc1,0,,included_representative,M_f643e8764186eea9,train
5617,TOX6526,Cc1ccc(N)c(S(=O)(=O)O)c1,0.0,valid,Cc1ccc(N)c(S(=O)(=O)O)c1,Cc1ccc(N)c(S(=O)(=O)O)c1,c1ccccc1,0,,included_representative,M_fab67db90ee2700e,train
5618,TOX6525,CC(C)(C)c1ccccc1O,1.0,valid,CC(C)(C)c1ccccc1O,CC(C)(C)c1ccccc1O,c1ccccc1,0,,included_representative,M_a77caf6327637d04,train
5619,TOX6529,Cc1ccc(C(C)(C)C)c(O)c1,1.0,valid,Cc1ccc(C(C)(C)C)c(O)c1,Cc1ccc(C(C)(C)C)c(O)c1,c1ccccc1,0,,included_representative,M_4a98e8e386d1680f,train
5620,TOX6528,Cc1cc(N)c(S(=O)(=O)O)cc1Cl,0.0,valid,Cc1cc(N)c(S(=O)(=O)O)cc1Cl,Cc1cc(N)c(S(=O)(=O)O)cc1Cl,c1ccccc1,0,,included_representative,M_606a643fc9a6ef52,train
5621,TOX25367,C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H]5S[C@@H]5C[C@@]43C)[C@@H]1CC[C@@H]2O,,valid,C[C@]12C[C@H]3S[C@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,CC12CCC3C(CCC4CC5SC5CC43C)C1CCC2O,C1CC2CCC3C4CC5SC5CC4CCC3C2C1,0,,missing_label,,
5622,TOX25366,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C,0.0,valid,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C,O=C(Nc1c[nH]n(-c2ccccc2)c1=O)c1cccnc1,0,,included_representative,M_9a31f2145bfcd687,calibration
5623,TOX25365,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,0.0,valid,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,0,,included_representative,M_de724bc37d2ddb99,test
5624,TOX25364,O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,0.0,valid,O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccccc1,0,,included_representative,M_26531003333e66b4,calibration
5625,TOX25361,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,0.0,valid,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccccc1,0,,included_representative,M_a424a6c3af27c1b3,calibration
5626,TOX22400,CCCCCCCCCCCCCCCCOS(=O)(=O)[O-],,valid,CCCCCCCCCCCCCCCCOS(=O)(=O)O,CCCCCCCCCCCCCCCCOS(=O)(=O)O,__ACYCLIC__,0,,missing_label,,
5627,TOX25368,CCCCOc1ccc(CC(=O)NO)cc1,0.0,valid,CCCCOc1ccc(CC(O)=NO)cc1,CCCCOc1ccc(CC(O)=NO)cc1,c1ccccc1,0,,included_representative,M_333cd959d4aee94f,train
5628,TOX434,ClC/C=C/CCl,0.0,valid,ClC/C=C/CCl,ClCC=CCCl,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_56176ff3048ab327,train
5629,TOX21688,CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C,,valid,CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C,CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C,c1cncnc1,0,,missing_label,,
5630,TOX437,CC(Cl)Cl,0.0,valid,CC(Cl)Cl,CC(Cl)Cl,__ACYCLIC__,0,,included_representative,M_410463f70f85de7d,train
5631,TOX430,Clc1ccccc1Cl,0.0,valid,Clc1ccccc1Cl,Clc1ccccc1Cl,c1ccccc1,0,,included_representative,M_ea41328694e99204,train
5632,TOX431,Clc1ccc(Cl)cc1,0.0,valid,Clc1ccc(Cl)cc1,Clc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_c51ef5b002d9675b,train
5633,TOX433,Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl,,valid,Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl,Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl,c1ccc(-c2ccccc2)cc1,0,,missing_label,,
5634,TOX438,ClCCCl,0.0,valid,ClCCCl,ClCCCl,__ACYCLIC__,0,,included_representative,M_3cbabee25f31af05,train
5635,TOX439,Oc1ccc(Cl)cc1Cl,1.0,valid,Oc1ccc(Cl)cc1Cl,Oc1ccc(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_3ca9a1a9e2703f80,train
5636,TOX1998,CCCCOC(=O)CCC(=O)OCCCC,0.0,valid,CCCCOC(=O)CCC(=O)OCCCC,CCCCOC(=O)CCC(=O)OCCCC,__ACYCLIC__,0,,included_representative,M_5337ee39e60ca3a3,train
5637,TOX1993,c1ccc2c(c1)oc1ccccc12,0.0,valid,c1ccc2c(c1)oc1ccccc12,c1ccc2c(c1)oc1ccccc12,c1ccc2c(c1)oc1ccccc12,0,,included_representative,M_33f6e9ba7897196f,train
5638,TOX1997,NCCN1CCNCC1,0.0,valid,NCCN1CCNCC1,NCCN1CCNCC1,C1CNCCN1,0,,included_representative,M_00af420c931313f2,calibration
5639,TOX1996,CCC(=O)[O-],0.0,valid,CCC(=O)O,CCC(=O)O,__ACYCLIC__,0,,included_representative,M_5a66bc5908e74d50,train
5640,TOX1995,CCN(CC)C(=O)c1cccc(C)c1,0.0,valid,CCN(CC)C(=O)c1cccc(C)c1,CCN(CC)C(=O)c1cccc(C)c1,c1ccccc1,0,,included_representative,M_8392da7f3226bb74,train
5641,TOX1994,Nc1ccc(C(=O)Oc2ccccc2)c(O)c1,,valid,Nc1ccc(C(=O)Oc2ccccc2)c(O)c1,Nc1ccc(C(=O)Oc2ccccc2)c(O)c1,O=C(Oc1ccccc1)c1ccccc1,0,,missing_label,,
5642,TOX7596,COCCCN,0.0,valid,COCCCN,COCCCN,__ACYCLIC__,0,,included_representative,M_3091504ad5a3241f,train
5643,TOX2292,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,0.0,valid,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1,0,,included_representative,M_b23bd310654343a9,train
5644,TOX4345,COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1,0.0,valid,COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1,COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1,O=C(Nc1ncncn1)NS(=O)(=O)c1ccccc1,0,,included_representative,M_2868380e6ef7c4b4,test
5645,TOX4344,CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C,0.0,valid,CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C,CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C,__ACYCLIC__,0,,included_representative,M_3055edd9b0022186,train
5646,TOX4346,Brc1ccc(Br)c(Br)c1,,valid,Brc1ccc(Br)c(Br)c1,Brc1ccc(Br)c(Br)c1,c1ccccc1,0,,missing_label,,
5647,TOX7920,CCCCN(CCCC)CCCCCCN(CCCC)CCCC,0.0,valid,CCCCN(CCCC)CCCCCCN(CCCC)CCCC,CCCCN(CCCC)CCCCCCN(CCCC)CCCC,__ACYCLIC__,0,,included_representative,M_3bd760c2e448ffc9,train
5648,TOX7921,CC(COCC(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1,0.0,valid,CC(COCC(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1,CC(COCC(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1,O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1,0,,included_representative,M_678fddde768e7936,train
5649,TOX7923,CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1,,valid,CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1,CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1,c1ccccc1,0,,missing_label,M_8cca28b571226f5f,train
5650,TOX7924,CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C,0.0,valid,CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C,CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C,__ACYCLIC__,0,,included_representative,M_2c0f357c17ada7fe,train
5651,TOX7925,CC(C)(C)CC(C)(C)c1ccccc1O,1.0,valid,CC(C)(C)CC(C)(C)c1ccccc1O,CC(C)(C)CC(C)(C)c1ccccc1O,c1ccccc1,0,,included_representative,M_7de27ac0bce43082,train
5652,TOX7926,CCCCCCCCCCCCc1ccccc1O,1.0,valid,CCCCCCCCCCCCc1ccccc1O,CCCCCCCCCCCCc1ccccc1O,c1ccccc1,0,,included_representative,M_7b28ad28ed2d416d,train
5653,TOX9246,CCCCCCCC[Si](OCC)(OCC)OCC,0.0,valid,CCCCCCCC[Si](OCC)(OCC)OCC,CCCCCCCC[Si](OCC)(OCC)OCC,__ACYCLIC__,0,,included_representative,M_0c223fa2872f2962,train
5654,TOX7928,CCCCC(CC)CO[N+](=O)[O-],0.0,valid,CCCCC(CC)CO[N+](=O)[O-],CCCCC(CC)CO[N+](=O)[O-],__ACYCLIC__,0,,included_representative,M_ac80007a9099d738,train
5655,TOX14968,NC(=S)NC(N)=S,0.0,valid,NC(=S)NC(N)=S,NC(=S)NC(N)=S,__ACYCLIC__,0,,included_representative,M_29c0da1a940ac0e3,train
5656,TOX14961,N#C/N=C1\SCCN1Cc1ccc(Cl)nc1,0.0,valid,N#C/N=C1\SCCN1Cc1ccc(Cl)nc1,N#CN=C1SCCN1Cc1ccc(Cl)nc1,N=C1SCCN1Cc1cccnc1,0,,included_representative,M_4e384016191e4dce,train
5657,TOX14962,CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-],,valid,CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-],CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-],N=C1NCOCN1Cc1cncs1,0,,missing_label,,
5658,TOX10604,CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)O,0.0,valid,CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)O,CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O,O=C1C=CCCC1,0,,included_representative,M_c1ebfd3f631f669e,calibration
5659,TOX10606,CC1=CC(=O)[N-]S(=O)(=O)O1,0.0,valid,CC1=CC(=O)NS(=O)(=O)O1,CC1=CC(=O)NS(=O)(=O)O1,O=C1C=COS(=O)(=O)N1,0,,included_representative,M_ebcfec7ca31af9da,test
5660,TOX10607,CCOC(C)OCC,0.0,valid,CCOC(C)OCC,CCOC(C)OCC,__ACYCLIC__,0,,included_representative,M_15ffdbfbcd1a9970,train
5661,TOX4002,CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,,valid,CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1,0,,missing_label,,
5662,TOX4000,COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,0.0,valid,COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,c1ccccc1,0,,included_representative,M_2364ff626964c0f2,train
5663,TOX4001,CC(Cl)(Cl)C(=O)[O-],0.0,valid,CC(Cl)(Cl)C(=O)O,CC(Cl)(Cl)C(=O)O,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_2284ab2d6683f1f6,train
5664,TOX15214,C=CC(O)CCCCC,,valid,C=CC(O)CCCCC,C=CC(O)CCCCC,__ACYCLIC__,0,,missing_label,,
5665,TOX7346,C[Sn](Cl)(Cl)Cl,0.0,unsupported_parent_element,,,,0,,unsupported_parent_element,,
5666,TOX21451,C=CCS(=O)(=O)[O-],0.0,valid,C=CCS(=O)(=O)O,C=CCS(=O)(=O)O,__ACYCLIC__,0,,included_representative,M_ea6ab86c57fca457,train
5667,TOX21452,CCCC(C)c1ccccc1O,1.0,valid,CCCC(C)c1ccccc1O,CCCC(C)c1ccccc1O,c1ccccc1,0,,included_representative,M_df698ef9ea1abf5f,train
5668,TOX27439,CC(C)CCOCc1ccccc1,0.0,valid,CC(C)CCOCc1ccccc1,CC(C)CCOCc1ccccc1,c1ccccc1,0,,included_representative,M_2b76fc1c8e11fbe7,train
5669,TOX2053,Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,1.0,valid,Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,c1ccccc1,0,,included_representative,M_5b1d02456f73ba01,train
5670,TOX16760,O=C1O[Pt]2(N[C@@H]3CCCC[C@H]3N2)OC1=O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
5671,TOX27433,C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O,1.0,valid,C[C@]12CC[C@@H]3c4ccc(O)cc4C=CC3[C@@H]1CCC2=O,CC12CCC3c4ccc(O)cc4C=CC3C1CCC2=O,O=C1CCC2C1CCC1c3ccccc3C=CC12,0,,included_representative,M_652df8560962bde1,calibration
5672,TOX27435,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,,valid,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC(C)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,CC(=O)C1(O)CCC2C3CC(C)=C4CC(=O)C=CC4(C)C3(F)C(O)CC21C,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,,missing_label,,
5673,TOX27434,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0.0,valid,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,CC1(C)OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,O=C1C=C2CCC3C(CCC4C3CC3OCOC34)C2CC1,0,,included_representative,M_fc6b44dc7bc667c3,calibration
5674,TOX27437,CCCCCCC1CCOC1=O,0.0,valid,CCCCCCC1CCOC1=O,CCCCCCC1CCOC1=O,O=C1CCCO1,0,,included_representative,M_f676c131e98119a9,train
5675,TOX27436,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O,0.0,valid,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,C1CCC2C(C1)CCC1C3CCCC3CCC21,0,,included_representative,M_10cde5547bf7aa27,train
5676,TOX27127,CCC(C)(C)C1CCC(=O)CC1,0.0,valid,CCC(C)(C)C1CCC(=O)CC1,CCC(C)(C)C1CCC(=O)CC1,O=C1CCCCC1,0,,included_representative,M_2958cd0bfc00237d,test
5677,TOX8842,O=P([O-])(O)OP(=O)([O-])O,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
5678,TOX27125,C=CCCCCCCCCOC(C)=O,0.0,valid,C=CCCCCCCCCOC(C)=O,C=CCCCCCCCCOC(C)=O,__ACYCLIC__,0,,included_representative,M_7f677436793be5df,train
5679,TOX2050,Cc1ccccc1C#N,,valid,Cc1ccccc1C#N,Cc1ccccc1C#N,c1ccccc1,0,,missing_label,,
5680,TOX27123,CCCCCCCCCOC(C)=O,0.0,valid,CCCCCCCCCOC(C)=O,CCCCCCCCCOC(C)=O,__ACYCLIC__,0,,included_representative,M_4eae2fc0b4b79149,train
5681,TOX31558,Cc1c(N)cccc1C(F)(F)F,,valid,Cc1c(N)cccc1C(F)(F)F,Cc1c(N)cccc1C(F)(F)F,c1ccccc1,0,,missing_label,,
5682,TOX27121,O=Cc1cc2ccccc2o1,0.0,valid,O=Cc1cc2ccccc2o1,O=Cc1cc2ccccc2o1,c1ccc2occc2c1,0,,included_representative,M_4f32b8c743b1a796,calibration
5683,TOX27120,CC(=O)c1c(C)cc(C(C)(C)C)cc1C,0.0,valid,CC(=O)c1c(C)cc(C(C)(C)C)cc1C,CC(=O)c1c(C)cc(C(C)(C)C)cc1C,c1ccccc1,0,,included_representative,M_e8a5bbfafd232cb6,train
5684,TOX31555,CCOC(=O)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,,valid,CCOC(=O)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,CCOC(=O)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,O=c1[nH]c2ccccc2n1C1CCNCC1,0,,missing_label,,
5685,TOX31554,CCOC(=O)N1CCC(Nc2ccc(Cl)cc2N)CC1,,valid,CCOC(=O)N1CCC(Nc2ccc(Cl)cc2N)CC1,CCOC(=O)N1CCC(Nc2ccc(Cl)cc2N)CC1,c1ccc(NC2CCNCC2)cc1,0,,missing_label,,
5686,TOX31557,CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1,,valid,CCC[S+]([O-])c1ccc2[nH]c(NC(=O)OC)nc2c1,CCC[S+]([O-])c1ccc2[nH]c(NC(=O)OC)nc2c1,c1ccc2[nH]cnc2c1,0,,missing_label,,
5687,TOX31556,N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1,,valid,N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1,N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1,c1ccccc1,0,,missing_label,,
5688,TOX31551,CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,,valid,CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,O=S(=O)(Nc1nncs1)c1ccccc1,0,,missing_label,,
5689,TOX31550,ClCCCN1CCN(c2cccc(Cl)c2)CC1,,valid,ClCCCN1CCN(c2cccc(Cl)c2)CC1,ClCCCN1CCN(c2cccc(Cl)c2)CC1,c1ccc(N2CCNCC2)cc1,0,,missing_label,,
5690,TOX27129,COC(=O)C=C(C)CCC=C(C)C,0.0,valid,COC(=O)C=C(C)CCC=C(C)C,COC(=O)C=C(C)CCC=C(C)C,__ACYCLIC__,0,,included_representative,M_243181fdc8d7f0ba,train
5691,TOX27128,CC(=O)OCC=C(C)C,0.0,valid,CC(=O)OCC=C(C)C,CC(=O)OCC=C(C)C,__ACYCLIC__,0,,included_representative,M_73f988f85e760729,train
5692,TOX8114,CCN(CC#N)c1cccc(C)c1,0.0,valid,CCN(CC#N)c1cccc(C)c1,CCN(CC#N)c1cccc(C)c1,c1ccccc1,0,,included_representative,M_a8ecdab7923fe628,train
5693,TOX5436,Oc1cccc2cccnc12.Oc1cccc2cccnc12,,multiple_carbon_fragments,,,,0,,missing_label,,
5694,TOX5437,N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O,,valid,NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O,NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O,c1ccc2[nH]ccc2c1,0,,missing_label,,
5695,TOX2055,CC(=O)OC(C)(C)C,0.0,valid,CC(=O)OC(C)(C)C,CC(=O)OC(C)(C)C,__ACYCLIC__,0,,included_representative,M_51c69eb6e3cd12cd,train
5696,TOX5438,NC(=O)NO,0.0,valid,NC(O)=NO,NC(O)=NO,__ACYCLIC__,0,,included_representative,M_acad1ddc10b9aca8,train
5697,TOX9192,COC(=O)OC,0.0,valid,COC(=O)OC,COC(=O)OC,__ACYCLIC__,0,,included_representative,M_6ccad973a4eaf78c,train
5698,TOX9195,CC1CCCNC1,0.0,valid,CC1CCCNC1,CC1CCCNC1,C1CCNCC1,0,,included_representative,M_78aee40e2c76ae4c,test
5699,TOX9194,CCc1ccc(C)cc1,,valid,CCc1ccc(C)cc1,CCc1ccc(C)cc1,c1ccccc1,0,,missing_label,,
5700,TOX5759,O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1,0.0,valid,O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1,O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1,c1ccccc1,0,,included_representative,M_c8bb32f23be16320,train
5701,TOX5758,CCCCCC[N+](=O)[O-],0.0,valid,CCCCCC[N+](=O)[O-],CCCCCC[N+](=O)[O-],__ACYCLIC__,0,,included_representative,M_5fd28628677ede15,train
5702,TOX5751,O=[N+]([O-])CCO,0.0,valid,O=[N+]([O-])CCO,O=[N+]([O-])CCO,__ACYCLIC__,0,,included_representative,M_df4d9868e44309d5,train
5703,TOX5757,CN(CCCl)CCCl,,valid,CN(CCCl)CCCl,CN(CCCl)CCCl,__ACYCLIC__,0,,missing_label,,
5704,TOX1438,C=C(Cl)Cl,0.0,valid,C=C(Cl)Cl,C=C(Cl)Cl,__ACYCLIC__,0,,included_representative,M_6c5b1120e60bd88d,train
5705,TOX9224,N=C(N)S(=O)O,0.0,valid,N=C(N)S(=O)O,N=C(N)S(=O)O,__ACYCLIC__,0,,included_representative,M_aa1d4317fe720270,train
5706,TOX9221,O=C(O)c1nc(Cl)ccc1Cl,0.0,valid,O=C(O)c1nc(Cl)ccc1Cl,O=C(O)c1nc(Cl)ccc1Cl,c1ccncc1,0,,included_representative,M_4237d5e722b09035,train
5707,TOX9220,Cc1ccc(N)nc1,0.0,valid,Cc1ccc(N)nc1,Cc1ccc(N)nc1,c1ccncc1,0,,included_representative,M_a4d3817a1be851bf,train
5708,TOX9223,Cc1ccc(C(C)c2ccc(C)c(C)c2)cc1C,0.0,valid,Cc1ccc(C(C)c2ccc(C)c(C)c2)cc1C,Cc1ccc(C(C)c2ccc(C)c(C)c2)cc1C,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_e3ae8eb7890a8744,calibration
5709,TOX1431,C=COC(C)=O,,valid,C=COC(C)=O,C=COC(C)=O,__ACYCLIC__,0,,missing_label,,
5710,TOX1436,C=Cc1cccc(C)c1,0.0,valid,C=Cc1cccc(C)c1,C=Cc1cccc(C)c1,c1ccccc1,0,,included_representative,M_02dfbeb0570c184d,train
5711,TOX1437,C=CC1CC=CCC1,,valid,C=CC1CC=CCC1,C=CC1CC=CCC1,C1=CCCCC1,0,,missing_label,,
5712,TOX1403,COP(=O)(OC)OC,0.0,valid,COP(=O)(OC)OC,COP(=O)(OC)OC,__ACYCLIC__,0,,included_representative,M_c6e4c102a8ddf740,train
5713,TOX20476,CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1,0.0,valid,CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1,CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1,c1ccc(CCOc2ncnc3ccccc23)cc1,0,,included_representative,M_de9598d3da430106,test
5714,TOX14357,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl,1.0,valid,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl,O=C(NC(=O)c1ccccc1)Nc1ccccc1,0,,included_representative,M_4ce048c0e85bdcbd,train
5715,TOX14355,O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1,0.0,valid,O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1,O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1,O=C(NC(=O)c1ccccc1)Nc1ccccc1,0,,included_representative,M_6b5aa3b6d4af7735,train
5716,TOX28522,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,,valid,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,c1ccc(-c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1,0,,missing_label,,
5717,TOX28831,CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,,valid,CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5,c1cc2c3c(c1)OC1C4CCC5(CC4)C(C2)N(CC2CC2)CCC315,0,,missing_label,,
5718,TOX26327,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@]314,0.0,valid,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341,COc1ccc2c3c1OC1C(O)C=CC4C(C2)NCCC341,C1=CC2C3Cc4cccc5c4C2(CCN3)C(C1)O5,0,,included_representative,M_60c41d17067a836f,calibration
5719,TOX1402,Cc1ccc(C)c(C)c1,0.0,valid,Cc1ccc(C)c(C)c1,Cc1ccc(C)c(C)c1,c1ccccc1,0,,included_representative,M_17434cef31bf2579,train
5720,TOX24809,CCC(C)(O)CCC=C(C)C,0.0,valid,CCC(C)(O)CCC=C(C)C,CCC(C)(O)CCC=C(C)C,__ACYCLIC__,0,,included_representative,M_317f5c2f835f7754,train
5721,TOX28527,O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,0.0,valid,O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,c1ccc(C(Cn2cncn2)Cn2cncn2)cc1,0,,included_representative,M_9a26bde64b447933,calibration
5722,TOX28836,C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C.C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
5723,TOX28837,C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C,0.0,valid,C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C,CC1C2Cc3ccc(O)cc3C1(C)CCN2C,c1ccc2c(c1)CC1CC2CCN1,0,,included_representative,M_1c24754cfcec13e3,test
5724,TOX21877,CC(=O)OC(C)(C)Cc1ccccc1,0.0,valid,CC(=O)OC(C)(C)Cc1ccccc1,CC(=O)OC(C)(C)Cc1ccccc1,c1ccccc1,0,,included_representative,M_1a4d54ddd833c0ba,train
5725,TOX24804,CC(=O)NCCO,0.0,valid,CC(=O)NCCO,CC(=O)NCCO,__ACYCLIC__,0,,included_representative,M_423d02ebf8f7b681,train
5726,TOX28529,CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0.0,valid,CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,CCCC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CC=C4CC(=O)CCC4(C)C3C(O)CC21C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_5d1b510f496c0fe2,train
5727,TOX21873,CCNc1nc(NC(C)C(C)C)nc(SC)n1,1.0,valid,CCNc1nc(NC(C)C(C)C)nc(SC)n1,CCNc1nc(NC(C)C(C)C)nc(SC)n1,c1ncncn1,0,,included_representative,M_ed2b685669f29bd5,train
5728,TOX4163,CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,1.0,valid,CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,c1ccccc1,0,,included_representative,M_6afcd4aadd713657,train
5729,TOX24802,CCCCOCCOC(=O)CCCCCCCCC(=O)OCCOCCCC,,valid,CCCCOCCOC(=O)CCCCCCCCC(=O)OCCOCCCC,CCCCOCCOC(=O)CCCCCCCCC(=O)OCCOCCCC,__ACYCLIC__,0,,missing_label,,
5730,TOX25173,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,0.0,valid,O=C1C=CC(=O)c2c1c(O)c1c(NCCNCCO)ccc(NCCNCCO)c1c2O,O=C1C=CC(=O)c2c1c(O)c1c(NCCNCCO)ccc(NCCNCCO)c1c2O,O=C1C=CC(=O)c2cc3ccccc3cc21,0,,included_representative,M_1aa883db2a9d6448,train
5731,TOX25170,COc1nc(C)nc(Cl)c1NC1=NCCN1,0.0,valid,COc1nc(C)nc(Cl)c1NC1=NCCN1,COc1nc(C)nc(Cl)c1NC1=NCCN1,c1ncc(NC2=NCCN2)cn1,0,,included_representative,M_17c01e381f9b1159,test
5732,TOX25171,CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1,0.0,valid,CCOC(=O)N=C1CN(N2CCOCC2)NO1,CCOC(=O)N=C1CN(N2CCOCC2)NO1,N=C1CN(N2CCOCC2)NO1,0,,included_representative,M_7506841bf6a4ce34,train
5733,TOX25176,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,,valid,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,c1ccc(N2CCN(CCCOc3cccc4ccccc34)CC2)cc1,0,,missing_label,,
5734,TOX25174,CC12CC3CC(C)(C1)CC(N)(C3)C2,0.0,valid,CC12CC3CC(C)(C1)CC(N)(C3)C2,CC12CC3CC(C)(C1)CC(N)(C3)C2,C1C2CC3CC1CC(C2)C3,0,,included_representative,M_0afd1a68ae297984,train
5735,TOX25175,CNCCC(Oc1ccccc1OC)c1ccccc1,0.0,valid,CNCCC(Oc1ccccc1OC)c1ccccc1,CNCCC(Oc1ccccc1OC)c1ccccc1,c1ccc(COc2ccccc2)cc1,0,,included_representative,M_7f8fb96048f9a376,train
5736,TOX25178,C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1,1.0,valid,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,c1ccc(CCCCc2ccccc2)cc1,0,,included_representative,M_336a5f996f2cbd1b,train
5737,TOX25179,Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1,0.0,valid,Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1,Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1,c1cncnc1,0,,included_representative,M_19f74f10dd9b4e7f,test
5738,TOX28786,Cc1c(N)c(=O)n(-c2ccccc2)n1C,0.0,valid,Cc1c(N)c(=O)n(-c2ccccc2)n1C,Cc1c(N)c(=O)n(-c2ccccc2)n1C,O=c1cc[nH]n1-c1ccccc1,0,,included_representative,M_64760e6ce47b7ad3,train
5739,TOX28787,O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,,valid,O=C(O)C(O)C(O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,O=C(O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,C1CCOCC1,0,,missing_label,,
5740,TOX28784,CN1CCCN=C1/C=C/c1cccs1,,valid,CN1CCCN=C1/C=C/c1cccs1,CN1CCCN=C1C=Cc1cccs1,C(=Cc1cccs1)C1=NCCCN1,0,,missing_label,,
5741,TOX28785,CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1,0.0,valid,CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1,CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1,c1ccc(CNc2ccccn2)cc1,0,,included_representative,M_236d10020df5e5a5,train
5742,TOX28782,C[C@H](CN1CCCC1)C(=O)c1ccc(C(F)(F)F)cc1,0.0,valid,CC(CN1CCCC1)C(=O)c1ccc(C(F)(F)F)cc1,CC(CN1CCCC1)C(=O)c1ccc(C(F)(F)F)cc1,O=C(CCN1CCCC1)c1ccccc1,0,,included_representative,M_483e595c734f33e7,train
5743,TOX3393,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,0.0,valid,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,O=C1c2c([nH]c3ccccc23)CCC1Cn1ccnc1,0,,included_representative,M_f3edec8ec3dbf3da,train
5744,TOX28780,CCCCC1C(=O)NC(=O)N(C2CCCCC2)C1=O,0.0,valid,CCCCc1c(O)[nH]c(=O)n(C2CCCCC2)c1=O,CCCCc1c(O)[nH]c(=O)n(C2CCCCC2)c1=O,O=c1cc[nH]c(=O)n1C1CCCCC1,0,,included_representative,M_caea7ef14817527b,train
5745,TOX28781,O=C1CC[C@H](C(=O)N2CCCCC2)N1,0.0,valid,O=C1CCC(C(=O)N2CCCCC2)N1,O=C1CCC(C(=O)N2CCCCC2)N1,O=C1CCC(C(=O)N2CCCCC2)N1,0,,included_representative,M_f9984170c9b9c938,calibration
5746,TOX28789,C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C,0.0,valid,C=CC[C@]1(O)CC[C@H]2C3=C(C=C[C@@]21C)C1=C(CC3)CC(=O)CC1,C=CCC1(O)CCC2C3=C(C=CC21C)C1=C(CC3)CC(=O)CC1,O=C1CCC2=C(CCC3=C2C=CC2CCCC32)C1,0,,included_representative,M_ed8882f04cdfe9c5,calibration
5747,TOX2164,C=CCc1ccccc1O,,valid,C=CCc1ccccc1O,C=CCc1ccccc1O,c1ccccc1,0,,missing_label,,
5748,TOX2162,N#Cc1cc(Br)c(O)c(Br)c1,,valid,N#Cc1cc(Br)c(O)c(Br)c1,N#Cc1cc(Br)c(O)c(Br)c1,c1ccccc1,0,,missing_label,,
5749,TOX2161,N#Cc1cc(I)c(O)c(I)c1,,valid,N#Cc1cc(I)c(O)c(I)c1,N#Cc1cc(I)c(O)c(I)c1,c1ccccc1,0,,missing_label,,
5750,TOX2160,Oc1ccc(/N=N/c2ccccc2)cc1,1.0,valid,Oc1ccc(N=Nc2ccccc2)cc1,Oc1ccc(N=Nc2ccccc2)cc1,c1ccc(N=Nc2ccccc2)cc1,0,,included_representative,M_758d2839b54a8953,test
5751,TOX7103,C=C(C)C(=O)OCCCCCCCCCCCC,0.0,valid,C=C(C)C(=O)OCCCCCCCCCCCC,C=C(C)C(=O)OCCCCCCCCCCCC,__ACYCLIC__,0,,included_representative,M_6ed9408299ef7b7f,train
5752,TOX7104,CCCCCCCCCCCCCCCC(=O)OC(C)C,0.0,valid,CCCCCCCCCCCCCCCC(=O)OC(C)C,CCCCCCCCCCCCCCCC(=O)OC(C)C,__ACYCLIC__,0,,included_representative,M_2d00214c4be1d58f,train
5753,TOX7109,NCCCCCCNCCCCCCN,0.0,valid,NCCCCCCNCCCCCCN,NCCCCCCNCCCCCCN,__ACYCLIC__,0,,included_representative,M_c27567481a4becf1,train
5754,TOX3340,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,0.0,valid,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,O=C(CCC=CCc1ccc2c(c1)C(=O)OC2)OCCN1CCOCC1,0,,included_representative,M_93cb7f7058786fd1,train
5755,TOX3342,CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2,0.0,valid,CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2,CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,c1ccc2c(c1)CCCC2,0,,included_representative,M_38a8d14d450edb3a,train
5756,TOX3345,Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314,0.0,valid,Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314,Oc1ccc2c3c1OC1C(O)CCC4(O)C(C2)N(CC2CCC2)CCC314,c1cc2c3c(c1)OC1CCCC4C(C2)N(CC2CCC2)CCC314,0,,included_representative,M_e8ed375d15d5d7f0,calibration
5757,TOX3347,C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,0.0,valid,C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5,C=C1CCC2C3Cc4cccc5c4C2(CCN3CC2CC2)C1O5,0,,included_representative,M_5aee64d44ebf2472,calibration
5758,TOX24773,C=C(C)C(=O)OCCOc1ccccc1,0.0,valid,C=C(C)C(=O)OCCOc1ccccc1,C=C(C)C(=O)OCCOc1ccccc1,c1ccccc1,0,,included_representative,M_016b018074bf7ef1,train
5759,TOX3349,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,0.0,valid,C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(=O)CC[C@@]3(O)[C@H]1C5,C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5,O=C1CCC2C3Cc4cccc5c4C2(CCN3)C1O5,0,,included_representative,M_838ae29c232e277c,train
5760,TOX24771,CC(CC(C)C)=NO,0.0,valid,CC(CC(C)C)=NO,CC(CC(C)C)=NO,__ACYCLIC__,0,,included_representative,M_31d24eb19f45cbfd,train
5761,TOX24770,COc1ccc(COC(C)=O)cc1,0.0,valid,COc1ccc(COC(C)=O)cc1,COc1ccc(COC(C)=O)cc1,c1ccccc1,0,,included_representative,M_fd8154c932c72799,train
5762,TOX24777,CC(C)(O)C(=O)c1ccc(OCCO)cc1,0.0,valid,CC(C)(O)C(=O)c1ccc(OCCO)cc1,CC(C)(O)C(=O)c1ccc(OCCO)cc1,c1ccccc1,0,,included_representative,M_0094efa2a0ab0d76,train
5763,TOX24776,C=CC(=O)OCCC#N,0.0,valid,C=CC(=O)OCCC#N,C=CC(=O)OCCC#N,__ACYCLIC__,0,,included_representative,M_a7760c65456b309b,train
5764,TOX24774,O=C1CCCCCCCCCCCC(=O)OCCO1,0.0,valid,O=C1CCCCCCCCCCCC(=O)OCCO1,O=C1CCCCCCCCCCCC(=O)OCCO1,O=C1CCCCCCCCCCCC(=O)OCCO1,0,,included_representative,M_19e73e4152d6e87e,test
5765,TOX1853,OCCN1CCNCC1,0.0,valid,OCCN1CCNCC1,OCCN1CCNCC1,C1CNCCN1,0,,included_representative,M_71b85e7d9dfbdb83,calibration
5766,TOX1851,CC(C)(O)CCc1ccccc1,0.0,valid,CC(C)(O)CCc1ccccc1,CC(C)(O)CCc1ccccc1,c1ccccc1,0,,included_representative,M_24e0e8deb961d899,train
5767,TOX1856,CCCCc1ccc(N)cc1,0.0,valid,CCCCc1ccc(N)cc1,CCCCc1ccc(N)cc1,c1ccccc1,0,,included_representative,M_81f53d32d42f6a8d,train
5768,TOX1857,CCCCCCCCCc1ccc(O)cc1,,valid,CCCCCCCCCc1ccc(O)cc1,CCCCCCCCCc1ccc(O)cc1,c1ccccc1,0,,missing_label,,
5769,TOX1854,CN(C)Cc1ccccc1,0.0,valid,CN(C)Cc1ccccc1,CN(C)Cc1ccccc1,c1ccccc1,0,,included_representative,M_7bb0415c98ac6e17,train
5770,TOX13825,CO[Si](CCCNCCC[Si](OC)(OC)OC)(OC)OC,0.0,valid,CO[Si](CCCNCCC[Si](OC)(OC)OC)(OC)OC,CO[Si](CCCNCCC[Si](OC)(OC)OC)(OC)OC,__ACYCLIC__,0,,included_representative,M_fffe8574160c2da6,train
5771,TOX12192,Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C,,valid,Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C,Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,0,,missing_label,,
5772,TOX15175,c1coc(CNc2[nH]cnc3ncnc2-3)c1,,valid,c1coc(CNc2ncnc3[nH]cnc23)c1,c1coc(CNc2ncnc3[nH]cnc23)c1,c1coc(CNc2ncnc3[nH]cnc23)c1,0,,missing_label,,
5773,TOX6151,Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,,valid,Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,c1ccc2c(c1)CCCO2,0,,missing_label,,
5774,TOX17752,O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1,0.0,valid,O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1,O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1,O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1,0,,included_representative,M_f9bf683ab9dc29b2,calibration
5775,TOX6157,Cc1c(N=C=O)cccc1N=C=O,0.0,valid,Cc1c(N=C=O)cccc1N=C=O,Cc1c(N=C=O)cccc1N=C=O,c1ccccc1,0,,included_representative,M_1c4f336aed56186e,train
5776,TOX359,O=C1CCCCC1,0.0,valid,O=C1CCCCC1,O=C1CCCCC1,O=C1CCCCC1,0,,included_representative,M_28ed7f4abc3f3609,test
5777,TOX358,OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O,0.0,valid,OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO,OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,C1CC2OCC1OC1CCC(CO1)OC1CCC(CO1)OC1CCC(CO1)OC1CCC(CO1)OC1CCC(CO1)OC1CCC(CO1)O2,0,,included_representative,M_bbc17d2deae53e03,test
5778,TOX24464,O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21,1.0,valid,O=C1C=CC(=O)c2c1c(O)c1ccccc1c2O,O=C1C=CC(=O)c2c1c(O)c1ccccc1c2O,O=C1C=CC(=O)c2cc3ccccc3cc21,0,,included_representative,M_5753b897aed155d4,train
5779,TOX21208,CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,0.0,valid,CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CCCCCCCCCCOC1OC(CO)C(O)C(O)C1O,C1CCOCC1,0,,included_representative,M_1ec5aa00bfdf9529,calibration
5780,TOX21209,C=C(C)C1CCC(C)(O)CC1,0.0,valid,C=C(C)C1CCC(C)(O)CC1,C=C(C)C1CCC(C)(O)CC1,C1CCCCC1,0,,included_representative,M_1c2e300f762e3b8c,calibration
5781,TOX24463,C=C[Si](OCC)(OCC)OCC,,valid,C=C[Si](OCC)(OCC)OCC,C=C[Si](OCC)(OCC)OCC,__ACYCLIC__,0,,missing_label,,
5782,TOX21206,c1csc(-c2ccc(-c3cccs3)s2)c1,,valid,c1csc(-c2ccc(-c3cccs3)s2)c1,c1csc(-c2ccc(-c3cccs3)s2)c1,c1csc(-c2ccc(-c3cccs3)s2)c1,0,,missing_label,,
5783,TOX352,O=NN([O-])c1ccccc1,0.0,valid,O=NN(O)c1ccccc1,O=NN(O)c1ccccc1,c1ccccc1,0,,included_representative,M_5d6201fca1cccf9a,train
5784,TOX355,O=S(=O)([O-])NC1CCCCC1,,valid,O=S(=O)(O)NC1CCCCC1,O=S(=O)(O)NC1CCCCC1,C1CCCCC1,0,,missing_label,M_8aba64e2dc7173fc,calibration
5785,TOX354,N#CNC(=N)N,0.0,valid,N#CN=C(N)N,N#CN=C(N)N,__ACYCLIC__,0,,included_representative,M_9dcb44e6d17a22a4,train
5786,TOX357,N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12,0.0,valid,N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12,N=c1ccn2c(n1)OC1C(O)C(CO)OC12,N=c1ccn2c(n1)OC1CCOC12,0,,included_representative,M_9847ce947203caa7,calibration
5787,TOX17756,CC(CO)c1ccccc1,0.0,valid,CC(CO)c1ccccc1,CC(CO)c1ccccc1,c1ccccc1,0,,included_representative,M_611ddb8674da0674,train
5788,TOX29079,Nc1ccc2c(c1)Cc1ccccc1-2,,valid,Nc1ccc2c(c1)Cc1ccccc1-2,Nc1ccc2c(c1)Cc1ccccc1-2,c1ccc2c(c1)Cc1ccccc1-2,0,,missing_label,,
5789,TOX29078,CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-],0.0,valid,CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-],CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-],__ACYCLIC__,0,,included_representative,M_61cac1db8052d5c3,train
5790,TOX29077,OCc1c2ccccc2cc2ccccc12,1.0,valid,OCc1c2ccccc2cc2ccccc12,OCc1c2ccccc2cc2ccccc12,c1ccc2cc3ccccc3cc2c1,0,,included_representative,M_1fc581eaaa611db9,train
5791,TOX29076,S=c1nccc[nH]1,0.0,valid,S=c1nccc[nH]1,S=c1nccc[nH]1,S=c1nccc[nH]1,0,,included_representative,M_bceecb70c481670f,calibration
5792,TOX29074,CCn1cc[n+](C)c1.F[B-](F)(F)F,0.0,valid,CCn1cc[n+](C)c1,CCn1cc[n+](C)c1,c1c[nH+]c[nH]1,1,,consistent_duplicate_collapsed,M_cab4c838e652d9a1,test
5793,TOX29071,CC(=O)C(=O)CC(C)C,0.0,valid,CC(=O)C(=O)CC(C)C,CC(=O)C(=O)CC(C)C,__ACYCLIC__,0,,included_representative,M_ab9f3f644cc89b5a,train
5794,TOX29070,CCCC[n+]1ccccc1C,0.0,valid,CCCC[n+]1ccccc1C,CCCC[n+]1ccccc1C,c1cc[nH+]cc1,0,,included_representative,M_0ac9c3d0de06db24,train
5795,TOX31552,CC(C)(C)NCC(O)COc1ccccc1OCC1CCCO1,,valid,CC(C)(C)NCC(O)COc1ccccc1OCC1CCCO1,CC(C)(C)NCC(O)COc1ccccc1OCC1CCCO1,c1ccc(OCC2CCCO2)cc1,0,,missing_label,,
5796,TOX1199,CCCCN(CC)C(=O)SCCC,0.0,valid,CCCCN(CC)C(=O)SCCC,CCCCN(CC)C(=O)SCCC,__ACYCLIC__,0,,included_representative,M_ba79c4d02a6e70f7,train
5797,TOX1198,CC(C)NCC(O)COc1cccc2ccccc12,,valid,CC(C)NCC(O)COc1cccc2ccccc12,CC(C)NCC(O)COc1cccc2ccccc12,c1ccc2ccccc2c1,0,,missing_label,,
5798,TOX733,CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,0.0,valid,CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,O=C1CN(CCN2CC(=O)NC(=O)C2)CC(=O)N1,0,,included_representative,M_34188e0e77440001,calibration
5799,TOX27333,Cc1ncc([C@@H](CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)cn1,0.0,valid,Cc1ncc([C@@H](CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)cn1,Cc1ncc(C(CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)cn1,c1ncc(CCCCCCCc2ccc3c(n2)NCCC3)cn1,0,,included_representative,M_f0e6044c7d18fc86,train
5800,TOX27330,CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1,1.0,valid,CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1,CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1,c1ccc(-c2cccc(-c3cnc4nccnn34)c2)cc1,0,,included_representative,M_80cca76d14e8031b,train
5801,TOX27331,CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1C[C@H](C)C(=O)[O-])[C@H](C(=O)[O-])[C@H]2c1ccc2c(c1)OCO2,0.0,valid,CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1CC(C)C(=O)O)C(C(=O)O)[C@H]2c1ccc2c(c1)OCO2,CCCCc1ccc2c(n1)C(c1ccc(OC)cc1CC(C)C(=O)O)C(C(=O)O)C2c1ccc2c(c1)OCO2,c1ccc(C2CC(c3ccc4c(c3)OCO4)c3cccnc32)cc1,0,,included_representative,M_2d747444ca2622e9,calibration
5802,TOX27337,CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)[O-])c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1,1.0,valid,CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1,CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1,O=C(c1cn(-c2ccccc2)c(-c2ccccc2)n1)N1CCN(c2ccc3ccccc3c2)CC1,0,,included_representative,M_2cb874a5df4868e3,calibration
5803,TOX27334,Fc1ccccc1[C@@H](F)CO[C@H]1CC[C@H](Nc2[nH]cnc3nncc2-3)CC1,1.0,valid,Fc1ccccc1[C@@H](F)CO[C@H]1CC[C@H](Nc2ncnc3[nH]ncc23)CC1,Fc1ccccc1C(F)COC1CCC(Nc2ncnc3[nH]ncc23)CC1,c1ccc(CCOC2CCC(Nc3ncnc4[nH]ncc34)CC2)cc1,0,,included_representative,M_6209aaff98b504a4,train
5804,TOX27335,CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1.O=C([O-])CCC(=O)O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
5805,TOX27338,OC12N=C(c3ccccc3)SC1Cc1cc(Cl)ccc12,1.0,valid,OC12N=C(c3ccccc3)SC1Cc1cc(Cl)ccc12,OC12N=C(c3ccccc3)SC1Cc1cc(Cl)ccc12,c1ccc(C2=NC3c4ccccc4CC3S2)cc1,0,,included_representative,M_ca49c24ac4e9f2ae,train
5806,TOX27339,CN(C)C(=O)NC1(c2ccccc2)CCN(CC[C@@]2(c3ccc(F)c(F)c3)CN(C(=O)c3ccccc3)CCO2)CC1,,valid,CN(C)C(=O)NC1(c2ccccc2)CCN(CC[C@@]2(c3ccc(F)c(F)c3)CN(C(=O)c3ccccc3)CCO2)CC1,CN(C)C(=O)NC1(c2ccccc2)CCN(CCC2(c3ccc(F)c(F)c3)CN(C(=O)c3ccccc3)CCO2)CC1,O=C(c1ccccc1)N1CCOC(CCN2CCC(c3ccccc3)CC2)(c2ccccc2)C1,0,,missing_label,,
5807,TOX20643,Cc1cccc(C)c1NC1=NCCCS1,0.0,valid,Cc1cccc(C)c1N=C1NCCCS1,Cc1cccc(C)c1N=C1NCCCS1,c1ccc(N=C2NCCCS2)cc1,0,,included_representative,M_cfeec150f78fc4b6,test
5808,TOX113,CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2,0.0,valid,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2,CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,O=C(Cc1ccccc1)OC1CC2CCC(C1)N2,0,,included_representative,M_3b2e3b3623e3609f,train
5809,TOX20316,Cl[Ni]Cl,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
5810,TOX20647,C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,,valid,C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,O=C1CN(CCN2CC(=O)NC(=O)C2)CC(=O)N1,0,,missing_label,M_34188e0e77440001,calibration
5811,TOX112,CCNc1nc(Cl)nc(NC(C)C)n1,0.0,valid,CCNc1nc(Cl)nc(NC(C)C)n1,CCNc1nc(Cl)nc(NC(C)C)n1,c1ncncn1,0,,included_representative,M_1dad0754d995c20e,train
5812,TOX26421,O=S(=O)(O)c1ccc(O)cc1,1.0,valid,O=S(=O)(O)c1ccc(O)cc1,O=S(=O)(O)c1ccc(O)cc1,c1ccccc1,0,,conflicting_identity_labels,,
5813,TOX26420,CCCCNC(=N)NC(=N)N,,valid,CCCCN=C(N)N=C(N)N,CCCCN=C(N)N=C(N)N,__ACYCLIC__,0,,missing_label,,
5814,TOX26423,O=C(CCN1CCN2CCCC2C1)N1c2ccccc2Sc2ccc(Cl)cc21,,valid,O=C(CCN1CCN2CCCC2C1)N1c2ccccc2Sc2ccc(Cl)cc21,O=C(CCN1CCN2CCCC2C1)N1c2ccccc2Sc2ccc(Cl)cc21,O=C(CCN1CCN2CCCC2C1)N1c2ccccc2Sc2ccccc21,0,,missing_label,,
5815,TOX110,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,,valid,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,c1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccccc3)CC2)cc1,0,,missing_label,,
5816,TOX26425,NC(=O)NS(=O)(=O)c1ccc(N)cc1,,valid,NC(=O)NS(=O)(=O)c1ccc(N)cc1,NC(=O)NS(=O)(=O)c1ccc(N)cc1,c1ccccc1,0,,missing_label,,
5817,TOX26424,CCN(CC)CCNC(=O)COc1ccc(Cl)cc1,0.0,valid,CCN(CC)CCNC(=O)COc1ccc(Cl)cc1,CCN(CC)CCNC(=O)COc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_a0c58848a1749c88,train
5818,TOX26427,COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC,,valid,COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC,COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC,c1ccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1,0,,missing_label,,
5819,TOX26426,CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1,,valid,CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1,CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1,O=C(Nc1ccccc1)NC1CCCCC1,0,,missing_label,,
5820,TOX26429,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C,,valid,CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C,CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C,C1=CC(c2ccccc2)CC=N1,0,,missing_label,,
5821,TOX26428,N#C/C(=C1\SCC(c2ccccc2Cl)S1)n1ccnc1,0.0,valid,N#C/C(=C1\SCC(c2ccccc2Cl)S1)n1ccnc1,N#CC(=C1SCC(c2ccccc2Cl)S1)n1ccnc1,C(=C1SCC(c2ccccc2)S1)n1ccnc1,0,,included_representative,M_a2c16af764a13265,test
5822,TOX116,Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,0.0,valid,Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1,O=c1ncncn1C1CCCO1,0,,included_representative,M_0af8c75e0255c790,train
5823,TOX115,CCP(CC)(CC)=[Au]S[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,,multiple_carbon_fragments,,,,0,,missing_label,,
5824,TOX114,CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1,1.0,valid,CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1,CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1,N=C(c1ccccc1)c1ccccc1,0,,included_representative,M_4919b6cd5b692137,train
5825,TOX7487,CCOP(=S)(Cl)OCC,,valid,CCOP(=S)(Cl)OCC,CCOP(=S)(Cl)OCC,__ACYCLIC__,0,,missing_label,,
5826,TOX7486,COP(=S)(Cl)OC,0.0,valid,COP(=S)(Cl)OC,COP(=S)(Cl)OC,__ACYCLIC__,0,,included_representative,M_ed3cf26b7abb6da1,train
5827,TOX7489,CO[Si](CCCOCC1CO1)(OC)OC,0.0,valid,CO[Si](CCCOCC1CO1)(OC)OC,CO[Si](CCCOCC1CO1)(OC)OC,C1CO1,0,,included_representative,M_e30637c113841800,test
5828,TOX27598,C=CCc1cc(S(=O)(=O)c2ccc(O)c(CC=C)c2)ccc1O,1.0,valid,C=CCc1cc(S(=O)(=O)c2ccc(O)c(CC=C)c2)ccc1O,C=CCc1cc(S(=O)(=O)c2ccc(O)c(CC=C)c2)ccc1O,O=S(=O)(c1ccccc1)c1ccccc1,0,,included_representative,M_4285f95a012d180f,train
5829,TOX27599,CCCCCCOC(=O)C(C)CC,0.0,valid,CCCCCCOC(=O)C(C)CC,CCCCCCOC(=O)C(C)CC,__ACYCLIC__,0,,included_representative,M_0d4df8a78b6032df,train
5830,TOX1224,Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3ccc(-c4ccc(N=Nc5c(O)ccc6cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c56)c(C)c4)cc3C)cc2)cc1,,valid,Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3ccc(-c4ccc(N=Nc5c(O)ccc6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c56)c(C)c4)cc3C)cc2)cc1,Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3ccc(-c4ccc(N=Nc5c(O)ccc6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c56)c(C)c4)cc3C)cc2)cc1,O=S(=O)(Oc1ccc(N=Nc2ccc(-c3ccc(N=Nc4cccc5ccccc45)cc3)cc2)cc1)c1ccccc1,0,,missing_label,,
5831,TOX4615,[Cr+2].c1cc[cH-]c1.c1cc[cH-]c1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
5832,TOX1221,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,0.0,valid,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O,O=C(CNCCCc1ccccc1)N1CCc2ccccc2C1,0,,included_representative,M_4c4ef49c38f58ec4,train
5833,TOX27593,CC1=CCC(C(C)C)C=C1,0.0,valid,CC1=CCC(C(C)C)C=C1,CC1=CCC(C(C)C)C=C1,C1=CCCC=C1,0,,included_representative,M_5ac4ac1f42fe186a,test
5834,TOX1223,Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21,0.0,valid,Cn1cc(C(=O)C2CCc3[nH]cnc3C2)c2ccccc21,Cn1cc(C(=O)C2CCc3[nH]cnc3C2)c2ccccc21,O=C(c1c[nH]c2ccccc12)C1CCc2[nH]cnc2C1,0,,included_representative,M_ccc5385b0e817125,test
5835,TOX1222,ON=C1C=CC(=NO)C=C1,1.0,valid,O=Nc1ccc(NO)cc1,O=Nc1ccc(NO)cc1,c1ccccc1,0,,included_representative,M_65e9fccc2667a334,train
5836,TOX28851,C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1,0.0,valid,C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1,CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1,c1ccc(CCN2CCC3CC2Cc2ccccc23)cc1,0,,included_representative,M_f3cb118cf1832ca8,calibration
5837,TOX9055,CC(C)CCCCCCc1ccc(O)cc1,1.0,valid,CC(C)CCCCCCc1ccc(O)cc1,CC(C)CCCCCCc1ccc(O)cc1,c1ccccc1,0,,included_representative,M_6c2b83a1a1db72c8,train
5838,TOX21995,c1coc(-c2nc3ccccc3[nH]2)c1,,valid,c1coc(-c2nc3ccccc3[nH]2)c1,c1coc(-c2nc3ccccc3[nH]2)c1,c1coc(-c2nc3ccccc3[nH]2)c1,0,,missing_label,,
5839,TOX21997,O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1,0.0,valid,O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1,O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1,O=C1OCCN1N=Cc1ccco1,0,,included_representative,M_1787c5c93d531489,calibration
5840,TOX24161,Cl[Sb](Cl)Cl,1.0,no_carbon_parent,,,,0,,no_carbon_parent,,
5841,TOX1089,CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,0.0,valid,CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,O=c1cc[nH]c2cc3c(cc12)OCO3,0,,included_representative,M_eb9e5f8601e851ee,train
5842,TOX25852,CC(C)NNC(=O)c1ccncc1,0.0,valid,CC(C)NNC(=O)c1ccncc1,CC(C)NNC(=O)c1ccncc1,c1ccncc1,0,,included_representative,M_65c899c1110e98c3,train
5843,TOX1081,O=[N+]([O-])c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c([N+](=O)[O-])c1,,valid,O=[N+]([O-])c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)O)c2)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)O)c2)c([N+](=O)[O-])c1,c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1,0,,missing_label,,
5844,TOX1080,COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1,0.0,valid,COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1,COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1,c1ccc(C[SH+]c2nc3ccccc3[nH]2)nc1,0,,included_representative,M_6f41703be8560c3e,calibration
5845,TOX9359,COCC(C)N,0.0,valid,COCC(C)N,COCC(C)N,__ACYCLIC__,0,,included_representative,M_8479db65cff15720,train
5846,TOX1082,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/N=N/c3ccccc3)c(O)ccc2c1,,valid,O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccccc3)c(O)ccc2c1,O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccccc3)c(O)ccc2c1,c1ccc(N=Nc2cccc3ccccc23)cc1,0,,missing_label,,
5847,TOX1084,COc1cc(/C=C/C(=O)O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)ccc1O,0.0,valid,COc1cc(C=CC(=O)O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)ccc1O,COc1cc(C=CC(=O)OC2CCC34CC35CCC3(C)C(C(C)CCC=C(C)C)CCC3(C)C5CCC4C2(C)C)ccc1O,O=C(C=Cc1ccccc1)OC1CCC23CC24CCC2CCCC2C4CCC3C1,0,,included_representative,M_d0bf73bacef0662b,calibration
5848,TOX1087,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O,0.0,valid,O=C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1O,O=C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1O,O=C1CNc2ccccc2C(c2ccccc2)=N1,0,,included_representative,M_c8a59e96ed824346,test
5849,TOX1086,CNC(=O)ON=C(SC)C(=O)N(C)C,0.0,valid,CNC(=O)ON=C(SC)C(=O)N(C)C,CNC(=O)ON=C(SC)C(=O)N(C)C,__ACYCLIC__,0,,included_representative,M_b5a300ac21a248b2,train
5850,TOX24357,COc1ccc(CO)cc1,0.0,valid,COc1ccc(CO)cc1,COc1ccc(CO)cc1,c1ccccc1,0,,included_representative,M_09b8e71853b3970b,train
5851,TOX28649,Cc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,0.0,valid,Cc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,Cc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3,c1ccc2c(c1)CC1NCCC23CCCCC13,0,,included_representative,M_1490af83c37fe547,train
5852,TOX13105,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,0.0,valid,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Br,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,,included_representative,M_aa54d07441d56d19,test
5853,TOX21199,CN(C)Cc1ccccc1O,0.0,valid,CN(C)Cc1ccccc1O,CN(C)Cc1ccccc1O,c1ccccc1,0,,included_representative,M_66f65dfddb72d676,train
5854,TOX28643,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I,0.0,valid,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I,c1ccccc1,0,,included_representative,M_9388477b7f8aef94,train
5855,TOX28642,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0.0,valid,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,c1ccc(CCCCN2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1,0,,included_representative,M_222de3fb2a065161,test
5856,TOX24340,COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12,0.0,valid,COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12,COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12,O=S(=O)(Nc1ccccc1)c1nc2ccncn2n1,0,,included_representative,M_6b10a0f0a94f5767,test
5857,TOX28640,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(C)C)c1ccccc1CC2,,valid,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(C)C)c1ccccc1CC2,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(C)C)c1ccccc1CC2,c1ccc2c(c1)CCc1ccccc1N2,0,,missing_label,,
5858,TOX28647,CCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,0.0,valid,CCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,CCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,O=c1[nH]c(=O)c2[nH]c(Cc3ccccc3)nc2[nH]1,0,,included_representative,M_898584851dc42c9a,calibration
5859,TOX28646,C=CC1(C)CC(OC(=O)CO)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O,0.0,valid,C=CC1(C)CC(OC(=O)CO)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O,C=CC1(C)CC(OC(=O)CO)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O,O=C1CCC23CCCCCC(CCC2)C13,0,,included_representative,M_d0db2d3e9ab84e70,calibration
5860,TOX28645,C=C1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O,0.0,valid,C=C1CC2C3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O,C=C1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(C)=O,C=C1CC2CCC3C4C=CC(=O)CC4=CCC3C2C1,0,,included_representative,M_80fe1ef35ed8ff42,train
5861,TOX27920,CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC,1.0,valid,CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC,CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC,__ACYCLIC__,0,,included_representative,M_a87bf7a6221b6ab1,train
5862,TOX27927,CCCCCCn1cc[n+](C)c1,,valid,CCCCCCn1cc[n+](C)c1,CCCCCCn1cc[n+](C)c1,c1c[nH+]c[nH]1,0,,missing_label,M_6aec959e0250758a,test
5863,TOX27923,CCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,,multiple_carbon_fragments,,,,0,,missing_label,,
5864,TOX27922,CCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F,1.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
5865,TOX6195,Clc1cc(Cl)cc(Cl)c1,0.0,valid,Clc1cc(Cl)cc(Cl)c1,Clc1cc(Cl)cc(Cl)c1,c1ccccc1,0,,included_representative,M_127e64593acc2080,train
5866,TOX6193,Clc1cccc(Cl)c1Cl,0.0,valid,Clc1cccc(Cl)c1Cl,Clc1cccc(Cl)c1Cl,c1ccccc1,0,,included_representative,M_73e56c0617bafba1,train
5867,TOX6190,O=C(CCl)c1ccc(Cl)cc1Cl,1.0,valid,O=C(CCl)c1ccc(Cl)cc1Cl,O=C(CCl)c1ccc(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_a6773e0a63bff945,train
5868,TOX2754,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)O)c3csc(N)n3)[C@H]2SC1,0.0,valid,C=CC1=C(C(=O)O)N2C(=O)C(=NC(=O)C(NOCC(=O)O)c3csc(N)n3)[C@H]2SC1,C=CC1=C(C(=O)O)N2C(=O)C(=NC(=O)C(NOCC(=O)O)c3csc(N)n3)C2SC1,O=C(Cc1cscn1)N=C1C(=O)N2C=CCSC12,0,,included_representative,M_d8fd34b63604c877,calibration
5869,TOX2752,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3c[nH]nn3)CS[C@H]12)c1ccc(O)cc1,0.0,valid,NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3c[nH]nn3)CS[C@H]12)c1ccc(O)cc1,NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3c[nH]nn3)CSC12)c1ccc(O)cc1,O=C(Cc1ccccc1)NC1C(=O)N2C=C(CSc3c[nH]nn3)CSC12,0,,included_representative,M_1ddd8388586a170c,train
5870,TOX2753,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1,0.0,valid,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)[C@H]3SC2)s1,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1,O=C(Cn1cnnn1)NC1C(=O)N2C=C(CSc3nncs3)CSC12,0,,included_representative,M_e2f3d018e25e346c,train
5871,TOX3488,NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1,0.0,valid,NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1,NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1,c1ccc(Oc2ccccc2N2CCCC2)cc1,0,,included_representative,M_5af583a32b084330,test
5872,TOX31598,O=c1[nH]sc2cc(Cl)ccc12,,valid,O=c1[nH]sc2cc(Cl)ccc12,O=c1[nH]sc2cc(Cl)ccc12,O=c1[nH]sc2ccccc12,0,,missing_label,,
5873,TOX3481,CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2,0.0,valid,CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2,CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2,c1ccc2c(c1)Sc1ccccc1N2CCCN1CCCCC1,0,,included_representative,M_973c11f7576ff9ac,train
5874,TOX3480,CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,,valid,CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,O=C(OC1CCC[NH2+]C1)C(c1ccccc1)c1ccccc1,0,,missing_label,,
5875,TOX3487,CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,0.0,valid,CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,O=C1Nc2cccnc2N(C(=O)CN2CCNCC2)c2ccccc21,0,,included_representative,M_f8784b08fba1d6f1,test
5876,TOX3485,O=C(CCBr)N1CCN(C(=O)CCBr)CC1,,valid,O=C(CCBr)N1CCN(C(=O)CCBr)CC1,O=C(CCBr)N1CCN(C(=O)CCBr)CC1,C1CNCCN1,0,,missing_label,,
5877,TOX2100,CCCc1ccc(O)cc1,1.0,valid,CCCc1ccc(O)cc1,CCCc1ccc(O)cc1,c1ccccc1,0,,included_representative,M_5e2f7496b639227f,train
5878,TOX6448,CCC(CO)(CO)CO,0.0,valid,CCC(CO)(CO)CO,CCC(CO)(CO)CO,__ACYCLIC__,0,,included_representative,M_b7ffaac10a259b3b,train
5879,TOX2284,CCC(C)N,0.0,valid,CCC(C)N,CCC(C)N,__ACYCLIC__,0,,included_representative,M_add8c558013de474,train
5880,TOX25694,Cc1cccc(Nc2ncccc2C(=O)O)c1C,0.0,valid,Cc1cccc(Nc2ncccc2C(=O)O)c1C,Cc1cccc(Nc2ncccc2C(=O)O)c1C,c1ccc(Nc2ccccn2)cc1,0,,included_representative,M_ea1158498681a8b3,calibration
5881,TOX25693,Cc1cccc(C)c1Nc1ncccc1C(=O)O,1.0,valid,Cc1cccc(C)c1Nc1ncccc1C(=O)O,Cc1cccc(C)c1Nc1ncccc1C(=O)O,c1ccc(Nc2ccccn2)cc1,0,,included_representative,M_7700d3409c213267,calibration
5882,TOX25692,O=C(NCCO[N+](=O)[O-])c1cccnc1,0.0,valid,O=C(NCCO[N+](=O)[O-])c1cccnc1,O=C(NCCO[N+](=O)[O-])c1cccnc1,c1ccncc1,0,,included_representative,M_b30b9d8070211f86,train
5883,TOX25691,Cc1cccc(C(C)c2c[nH]cn2)c1C,0.0,valid,Cc1cccc(C(C)c2c[nH]cn2)c1C,Cc1cccc(C(C)c2c[nH]cn2)c1C,c1ccc(Cc2c[nH]cn2)cc1,0,,included_representative,M_762493242d41bac8,train
5884,TOX25690,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,,valid,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,CCOc1ccccc1OC(c1ccccc1)C1CNCCO1,c1ccc(OC(c2ccccc2)C2CNCCO2)cc1,0,,missing_label,,
5885,TOX6441,COC(C)(C)OC,0.0,valid,COC(C)(C)OC,COC(C)(C)OC,__ACYCLIC__,0,,included_representative,M_7422375cbe82408a,train
5886,TOX6444,CC(CO)(CO)CO,0.0,valid,CC(CO)(CO)CO,CC(CO)(CO)CO,__ACYCLIC__,0,,included_representative,M_6d180c25c202979a,train
5887,TOX2288,CCCCCCOc1ccc(N)cc1,,valid,CCCCCCOc1ccc(N)cc1,CCCCCCOc1ccc(N)cc1,c1ccccc1,0,,missing_label,,
5888,TOX25698,O=C(NCCc1c[nH]c2ccccc12)c1cccnc1,0.0,valid,O=C(NCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCc1c[nH]c2ccccc12)c1cccnc1,0,,included_representative,M_862025e64f511390,calibration
5889,TOX5258,CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21,1.0,valid,CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21,CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21,c1ccc(-c2[nH+]c3ccccc3c3ccccc23)cc1,0,,included_representative,M_99938a0fd94f4d97,calibration
5890,TOX2579,CN(C)c1nc(N(C)C)nc(N(C)C)n1,0.0,valid,CN(C)c1nc(N(C)C)nc(N(C)C)n1,CN(C)c1nc(N(C)C)nc(N(C)C)n1,c1ncncn1,0,,included_representative,M_59af27c13c5197d5,train
5891,TOX631,Nc1ccc(-c2ccc(F)cc2)cc1,,valid,Nc1ccc(-c2ccc(F)cc2)cc1,Nc1ccc(-c2ccc(F)cc2)cc1,c1ccc(-c2ccccc2)cc1,0,,missing_label,,
5892,TOX980,CCC[N+](=O)[O-],0.0,valid,CCC[N+](=O)[O-],CCC[N+](=O)[O-],__ACYCLIC__,0,,included_representative,M_6d1701d0dd7561ab,train
5893,TOX981,CC(C)[N+](=O)[O-],0.0,valid,CC(C)[N+](=O)[O-],CC(C)[N+](=O)[O-],__ACYCLIC__,0,,included_representative,M_b396b6861392c3eb,train
5894,TOX982,O=C(O)CC[N+](=O)[O-],0.0,valid,O=C(O)CC[N+](=O)[O-],O=C(O)CC[N+](=O)[O-],__ACYCLIC__,0,,included_representative,M_3f56ba76ed0c83ec,train
5895,TOX983,O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34,1.0,valid,O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34,O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34,c1cc2ccc3cccc4ccc(c1)c2c34,0,,included_representative,M_42262fdb0fea78cc,train
5896,TOX2571,C=CCN(C1=NCCN1)c1c(Cl)cccc1Cl,0.0,valid,C=CCN(C1=NCCN1)c1c(Cl)cccc1Cl,C=CCN(C1=NCCN1)c1c(Cl)cccc1Cl,c1ccc(NC2=NCCN2)cc1,0,,included_representative,M_19312022d66b2644,calibration
5897,TOX2573,Oc1ncnc2[nH]ncc12,0.0,valid,O=c1[nH]cnc2[nH]ncc12,O=c1[nH]cnc2[nH]ncc12,O=c1[nH]cnc2[nH]ncc12,0,,included_representative,M_6f367eaa4595c4e3,calibration
5898,TOX2574,C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C,1.0,valid,C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C,C=CCC1(O)CCC2C3CCC4=CCCCC4C3CCC21C,C1=C2CCC3C4CCCC4CCC3C2CCC1,0,,included_representative,M_8b1ff072399f9fbf,train
5899,TOX2576,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,0.0,valid,CC(=O)C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)C3C(=O)C[C@]12C,CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C,O=C1CC2CCCC2C2CCC3CCCCC3C12,0,,included_representative,M_dffca3a1925d48a7,calibration
5900,TOX5257,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,0.0,valid,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,c1ccccc1,0,,included_representative,M_3d0843fd04143e4a,train
5901,TOX2646,CN(C)CCCOC1(Cc2ccccc2)CCCCCC1,,valid,CN(C)CCCOC1(Cc2ccccc2)CCCCCC1,CN(C)CCCOC1(Cc2ccccc2)CCCCCC1,c1ccc(CC2CCCCCC2)cc1,0,,missing_label,,
5902,TOX6089,Clc1cc(Cl)c(Cl)c(Cl)c1,0.0,valid,Clc1cc(Cl)c(Cl)c(Cl)c1,Clc1cc(Cl)c(Cl)c(Cl)c1,c1ccccc1,0,,included_representative,M_5734fd9654071895,train
5903,TOX12500,CCCOC/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1,,valid,CCCOC/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1,CCCOCC(=Nc1ccc(Cl)cc1C(F)(F)F)n1ccnc1,C(=Nc1ccccc1)n1ccnc1,0,,missing_label,,
5904,TOX25439,CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1,0.0,valid,CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1,CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1,O=S1(=O)CCN(N=Cc2ccco2)CC1,0,,included_representative,M_e0acda5bc06510f0,test
5905,TOX25438,C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1,0.0,valid,C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1,CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1,c1ccc(CCNCCc2ccccc2)cc1,0,,included_representative,M_d36155763e9b9711,calibration
5906,TOX25348,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1,0.0,valid,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1,c1ccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1,0,,included_representative,M_592ec5df7dee6483,train
5907,TOX25345,CC[C@@H](CO)NCCN[C@@H](CC)CO,0.0,valid,CC[C@@H](CO)NCCN[C@@H](CC)CO,CCC(CO)NCCNC(CC)CO,__ACYCLIC__,0,,included_representative,M_b4e6c0b5852caee8,train
5908,TOX25432,N=C(N)NCC1COC2(CCCCC2)O1.N=C(N)NCC1COC2(CCCCC2)O1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
5909,TOX25347,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21,0.0,valid,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21,c1ccc2c(c1)Nc1ccccc1S2,0,,included_representative,M_0bb4b6815422bd6e,train
5910,TOX25346,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,0.0,valid,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,O=S1(=O)CCCc2ccccc21,0,,included_representative,M_d04738462de3508f,test
5911,TOX25437,CC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c1cc(O)cc(O)c1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
5912,TOX6500,CC(C=O)Cc1ccc(C(C)(C)C)cc1,,valid,CC(C=O)Cc1ccc(C(C)(C)C)cc1,CC(C=O)Cc1ccc(C(C)(C)C)cc1,c1ccccc1,0,,missing_label,,
5913,TOX25435,CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O,0.0,valid,CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O,CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O,O=c1cc(CNCCc2ccccc2)[nH]n1-c1ccccc1,0,,included_representative,M_e78bd6d37cea3345,train
5914,TOX25434,O=C(Cn1ccnc1[N+](=O)[O-])NCCO,,valid,O=C(Cn1ccnc1[N+](=O)[O-])NCCO,O=C(Cn1ccnc1[N+](=O)[O-])NCCO,c1c[nH]cn1,0,,missing_label,,
5915,TOX2641,NCC(CC(=O)O)c1ccc(Cl)cc1,0.0,valid,NCC(CC(=O)O)c1ccc(Cl)cc1,NCC(CC(=O)O)c1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_54b254f06cc960c4,train
5916,TOX3899,CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],1.0,valid,CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_041cd5da6b8910c8,train
5917,TOX14653,CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl,1.0,valid,CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl,CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl,c1ccc(CCn2cncn2)cc1,0,,included_representative,M_198bc5cb20bf819e,test
5918,TOX184,Nc1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4c(S(=O)(=O)[O-])cc5cc(S(=O)(=O)[O-])c(/N=N/c6ccccc6)c(O)c5c4N)cc3)cc2)c(N)c1,1.0,valid,Nc1ccc(N=Nc2ccc(-c3ccc(N=Nc4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(N=Nc6ccccc6)c(O)c5c4N)cc3)cc2)c(N)c1,Nc1ccc(N=Nc2ccc(-c3ccc(N=Nc4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(N=Nc6ccccc6)c(O)c5c4N)cc3)cc2)c(N)c1,c1ccc(N=Nc2ccc(-c3ccc(N=Nc4ccc5ccc(N=Nc6ccccc6)cc5c4)cc3)cc2)cc1,0,,included_representative,M_f39a442215c3fbb2,calibration
5919,TOX181,O=[Bi]Cl,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
5920,TOX182,CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,1.0,valid,CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_a9890075c0af3050,calibration
5921,TOX7716,CCCCCCCC/C=C\CCCCCCCC(=O)OCCOC(=O)CCCCCCC/C=C\CCCCCCCC,,valid,CCCCCCCC/C=C\CCCCCCCC(=O)OCCOC(=O)CCCCCCC/C=C\CCCCCCCC,CCCCCCCCC=CCCCCCCCC(=O)OCCOC(=O)CCCCCCCC=CCCCCCCCC,__ACYCLIC__,0,,missing_label,,
5922,TOX7714,CCCCCCCC/C=C\CCCCCCCCOCCO,1.0,valid,CCCCCCCC/C=C\CCCCCCCCOCCO,CCCCCCCCC=CCCCCCCCCOCCO,__ACYCLIC__,0,,included_representative,M_29fb781577e86f88,train
5923,TOX7713,CCCCCCCC/C=C\CCCCCCCC(=O)OCCO,0.0,valid,CCCCCCCC/C=C\CCCCCCCC(=O)OCCO,CCCCCCCCC=CCCCCCCCC(=O)OCCO,__ACYCLIC__,0,,included_representative,M_2e71b53944034659,train
5924,TOX24381,O=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1,,valid,O=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1,O=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1,O=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1,0,,missing_label,,
5925,TOX3155,Oc1c(I)cc(I)c2cccnc12,0.0,valid,Oc1c(I)cc(I)c2cccnc12,Oc1c(I)cc(I)c2cccnc12,c1ccc2ncccc2c1,0,,included_representative,M_533fd56ec3eadbbe,train
5926,TOX3626,NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1,,valid,NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1,NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1,O=S1(=O)CCCCN1c1ccccc1,0,,missing_label,,
5927,TOX3157,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,,valid,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,c1ccccc1,0,,missing_label,,
5928,TOX3624,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1,0.0,valid,CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc([S+](C)[O-])cc1,CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc([S+](C)[O-])cc1,C1=Cc2ccccc2C1=Cc1ccccc1,0,,included_representative,M_e1a3c7eb049564cb,test
5929,TOX3623,O=S([O-])CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)[O-])cc2)cc1,0.0,valid,O=S(O)CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)O)cc2)cc1,O=S(O)CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)O)cc2)cc1,O=S(=O)(c1ccccc1)c1ccccc1,0,,included_representative,M_db64f76355ad7ad1,train
5930,TOX3622,Nc1ccc(S(N)(=O)=O)cc1,0.0,valid,Nc1ccc(S(N)(=O)=O)cc1,Nc1ccc(S(N)(=O)=O)cc1,c1ccccc1,0,,included_representative,M_345bd3485155e7ab,train
5931,TOX3621,O=C1OC(c2ccc(O)c(S(=O)(=O)[O-])c2)(c2ccc(O)c(S(=O)(=O)[O-])c2)c2c(Br)c(Br)c(Br)c(Br)c21,0.0,valid,O=C1OC(c2ccc(O)c(S(=O)(=O)O)c2)(c2ccc(O)c(S(=O)(=O)O)c2)c2c(Br)c(Br)c(Br)c(Br)c21,O=C1OC(c2ccc(O)c(S(=O)(=O)O)c2)(c2ccc(O)c(S(=O)(=O)O)c2)c2c(Br)c(Br)c(Br)c(Br)c21,O=C1OC(c2ccccc2)(c2ccccc2)c2ccccc21,0,,included_representative,M_473e4793e57d91c8,train
5932,TOX3620,CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1,,valid,CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1,CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1,O=S(=O)(Nc1ccno1)c1ccccc1,0,,missing_label,,
5933,TOX3159,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,0.0,valid,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,c1ccccc1,0,,included_representative,M_ee326fbca8ceea8d,train
5934,TOX3158,C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,0.0,valid,CC(O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,CC(O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,c1ccccc1,0,,included_representative,M_f546167471e30776,train
5935,TOX3629,CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@H](C(=O)OC)[C@H]2OC)cc1OC,,valid,CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3C(C(=O)OC)[C@H]2OC)cc1OC,CCOC(=O)Oc1c(OC)cc(C(=O)OC2CC3CN4CCc5c([nH]c6cc(OC)ccc56)C4CC3C(C(=O)OC)C2OC)cc1OC,O=C(OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1)c1ccccc1,0,,missing_label,,
5936,TOX3628,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,,valid,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,c1ccc2[nH]ccc2c1,0,,missing_label,,
5937,TOX4747,O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1,0.0,valid,O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1,O=C(O)CCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1,c1ccccc1,0,,included_representative,M_66b54ce17743544b,train
5938,TOX7902,CC1=CC2C3CC(C=C3C)C2C1,0.0,valid,CC1=CC2C3CC(C=C3C)C2C1,CC1=CC2C3CC(C=C3C)C2C1,C1=CC2C3C=CC(C3)C2C1,0,,included_representative,M_1e1cf5fd863e6381,train
5939,TOX23777,Nc1ccc2cc3ccc(N)cc3nc2c1.Nc1ccc2cc3ccc(N)cc3nc2c1,1.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
5940,TOX7905,C/C(=C\C(C)CC(C)CC(C)C)C1CC(=O)OC1=O,0.0,valid,C/C(=C\C(C)CC(C)CC(C)C)c1cc(O)oc1O,CC(=CC(C)CC(C)CC(C)C)c1cc(O)oc1O,c1ccoc1,0,,included_representative,M_564d34aac1eca85f,calibration
5941,TOX17303,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,,valid,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,__ACYCLIC__,0,,missing_label,,
5942,TOX14903,[Br-].[Na+],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
5943,TOX4845,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,1.0,valid,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,O=c1cccc2c(c1)CCCc1ccccc1-2,0,,included_representative,M_8eef0f6ecd655f23,train
5944,TOX21437,CC(CO)(CO)[N+](=O)[O-],0.0,valid,CC(CO)(CO)[N+](=O)[O-],CC(CO)(CO)[N+](=O)[O-],__ACYCLIC__,0,,included_representative,M_d059c6d522c74ede,train
5945,TOX21436,CCC(C)(C)O,,valid,CCC(C)(C)O,CCC(C)(C)O,__ACYCLIC__,0,,missing_label,,
5946,TOX4840,[Co+2].c1cc[cH-]c1.c1cc[cH-]c1,,multiple_carbon_fragments,,,,0,,missing_label,,
5947,TOX21431,CC(C)Oc1ccccc1O,0.0,valid,CC(C)Oc1ccccc1O,CC(C)Oc1ccccc1O,c1ccccc1,0,,included_representative,M_417f9acd7fee178f,train
5948,TOX21439,Cc1ccc2c(c1)C(=O)c1ccccc1C2=O,1.0,valid,Cc1ccc2c(c1)C(=O)c1ccccc1C2=O,Cc1ccc2c(c1)C(=O)c1ccccc1C2=O,O=C1c2ccccc2C(=O)c2ccccc21,0,,included_representative,M_75c57875f8735376,test
5949,TOX10955,CC12CCC(CC1=O)C2(C)C,0.0,valid,CC12CCC(CC1=O)C2(C)C,CC12CCC(CC1=O)C2(C)C,O=C1CC2CCC1C2,0,,included_representative,M_e24f935bd21da0c5,train
5950,TOX27109,COC(OC)C(C)c1ccccc1,0.0,valid,COC(OC)C(C)c1ccccc1,COC(OC)C(C)c1ccccc1,c1ccccc1,0,,included_representative,M_971aaa1859aa8ad7,train
5951,TOX27108,SC1CCCC1,0.0,valid,SC1CCCC1,SC1CCCC1,C1CCCC1,0,,included_representative,M_b1628cb06f2523e8,test
5952,TOX27459,O=C1[N-]S(=O)(=O)c2ccccc21.O=C1[N-]S(=O)(=O)c2ccccc21,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
5953,TOX27105,COc1cc(C)ccc1O,0.0,valid,COc1cc(C)ccc1O,COc1cc(C)ccc1O,c1ccccc1,0,,included_representative,M_43d47f355799144a,train
5954,TOX27456,O=C1OC(=O)C2C3C=CC(C3)C12,0.0,valid,Oc1oc(O)c2c1C1C=CC2C1,Oc1oc(O)c2c1C1C=CC2C1,C1=CC2CC1c1cocc12,0,,included_representative,M_f474cbe1a9e81ab1,train
5955,TOX27107,CC(CC=O)CC(C)(C)C,0.0,valid,CC(CC=O)CC(C)(C)C,CC(CC=O)CC(C)(C)C,__ACYCLIC__,0,,included_representative,M_593c86629ee8a751,train
5956,TOX27454,CC1(C)OC[C@@H]2O[C@@]3(C(=O)O)OC(C)(C)O[C@H]3[C@@H]2O1,0.0,valid,CC1(C)OC[C@@H]2O[C@@]3(C(=O)O)OC(C)(C)O[C@H]3[C@@H]2O1,CC1(C)OCC2OC3(C(=O)O)OC(C)(C)OC3C2O1,C1OCC2OC3OCOC3C2O1,0,,included_representative,M_07cde032772e7bc2,calibration
5957,TOX27453,C1CCN(CN2CCCCC2)CC1,0.0,valid,C1CCN(CN2CCCCC2)CC1,C1CCN(CN2CCCCC2)CC1,C1CCN(CN2CCCCC2)CC1,0,,included_representative,M_2f9baa4440191dfd,test
5958,TOX27103,CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-],0.0,valid,CCCCCCCCCCCCCCCCCCOS(=O)(=O)O,CCCCCCCCCCCCCCCCCCOS(=O)(=O)O,__ACYCLIC__,0,,included_representative,M_6b31a7317587e808,train
5959,TOX27450,Clc1ccc2[nH]nnc2c1,0.0,valid,Clc1ccc2[nH]nnc2c1,Clc1ccc2[nH]nnc2c1,c1ccc2[nH]nnc2c1,0,,included_representative,M_12626764a895b3c1,test
5960,TOX5733,NC(=O)c1ccccc1[N+](=O)[O-],,valid,NC(=O)c1ccccc1[N+](=O)[O-],NC(=O)c1ccccc1[N+](=O)[O-],c1ccccc1,0,,missing_label,,
5961,TOX5732,NC(=O)c1cccc([N+](=O)[O-])c1,0.0,valid,NC(=O)c1cccc([N+](=O)[O-])c1,NC(=O)c1cccc([N+](=O)[O-])c1,c1ccccc1,0,,included_representative,M_e9d9e59253f8981c,train
5962,TOX5737,O=C(O)c1cccc([N+](=O)[O-])c1,0.0,valid,O=C(O)c1cccc([N+](=O)[O-])c1,O=C(O)c1cccc([N+](=O)[O-])c1,c1ccccc1,0,,included_representative,M_e288032c12eb3149,train
5963,TOX5738,O=C(O)c1ccccc1[N+](=O)[O-],0.0,valid,O=C(O)c1ccccc1[N+](=O)[O-],O=C(O)c1ccccc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_ef710280dee0319d,train
5964,TOX11531,CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1,1.0,valid,CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1,CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1,c1ccc(C(c2ccccc2)c2ccccc2)cc1,0,,included_representative,M_2e4e1bc06a1ea83b,calibration
5965,TOX26859,COc1cc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,0.0,valid,COc1cc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,COc1cc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,O=C(C=Cc1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1,0,,included_representative,M_4641bbc6ec505900,test
5966,TOX4462,Nc1cccc(S(=O)(=O)O)c1,,valid,Nc1cccc(S(=O)(=O)O)c1,Nc1cccc(S(=O)(=O)O)c1,c1ccccc1,0,,missing_label,,
5967,TOX26850,CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1,0.0,valid,CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1,CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1,c1ccccc1,0,,included_representative,M_f6d11dad8561b40c,train
5968,TOX26851,CCCCCCCCCCOc1cc2c(O)c(C(=O)OCC)cnc2cc1OCC,0.0,valid,CCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1OCC,CCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1OCC,O=c1cc[nH]c2ccccc12,0,,included_representative,M_7b6338dbe547e4a1,train
5969,TOX26852,CC(C)OC(=O)Nc1ccc2[nH]c(-c3cscn3)nc2c1,,valid,CC(C)OC(=O)Nc1ccc2[nH]c(-c3cscn3)nc2c1,CC(C)OC(=O)Nc1ccc2[nH]c(-c3cscn3)nc2c1,c1ccc2[nH]c(-c3cscn3)nc2c1,0,,missing_label,,
5970,TOX26853,CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21,1.0,valid,CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21,CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21,O=C(Nc1ccc2c(c1)CCCC2)c1ccccc1,0,,included_representative,M_008ec77666f9a67a,train
5971,TOX26855,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC2OC2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,0.0,valid,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)CC(C)C(=O)C=CC2OC2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,COC1C(OC(C)=O)CC(=O)OC(C)CC2OC2C=CC(=O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,O=C1C=CC2OC2CCOC(=O)CCCC(OC2CCC(OC3CCCCO3)CO2)CCC1,0,,included_representative,M_764c46110773f4bf,calibration
5972,TOX26856,CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)C(C)OC(=O)[C@H](c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O,0.0,valid,CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C2CCCN2C1=O,CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C2CCCN2C1=O,O=C1CCN2C(=O)C(Cc3ccccc3)NC(=O)C3CCCN3C(=O)CNC(=O)C(NC(=O)c3ccccn3)COC(=O)C(c3ccccc3)NC(=O)C2C1,0,,included_representative,M_ca88cdee40de9c9e,test
5973,TOX26857,Cc1nc(NS(=O)(=O)c2ccc(N)cc2)nc(C)c1Br,0.0,valid,Cc1nc(NS(=O)(=O)c2ccc(N)cc2)nc(C)c1Br,Cc1nc(NS(=O)(=O)c2ccc(N)cc2)nc(C)c1Br,O=S(=O)(Nc1ncccn1)c1ccccc1,0,,included_representative,M_3c07282d64d1633b,calibration
5974,TOX22169,CCCCCCCCCCCCCOP(=O)(O)O,,valid,CCCCCCCCCCCCCOP(=O)(O)O,CCCCCCCCCCCCCOP(=O)(O)O,__ACYCLIC__,0,,missing_label,,
5975,TOX31431,COc1ccc2cccc(CCNC(C)=O)c2c1,,valid,COc1ccc2cccc(CCNC(C)=O)c2c1,COc1ccc2cccc(CCNC(C)=O)c2c1,c1ccc2ccccc2c1,0,,missing_label,,
5976,TOX22167,O=C([O-])c1ccccc1C(=O)O,0.0,valid,O=C(O)c1ccccc1C(=O)O,O=C(O)c1ccccc1C(=O)O,c1ccccc1,0,,consistent_duplicate_collapsed,M_b336526087302099,train
5977,TOX5342,N#C/C=C/C#N,,valid,N#C/C=C/C#N,N#CC=CC#N,__ACYCLIC__,0,,missing_label,,
5978,TOX6294,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C,0.0,valid,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C,C=C1CCCCC1=CC=C1CCCC2CCCC12,0,,included_representative,M_d247403cf48d8a69,calibration
5979,TOX6293,Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1,0.0,valid,Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1,Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1,O=C1c2ccccc2C(=O)c2c(Nc3ccccc3)cccc21,0,,included_representative,M_3503fff65b536aa1,train
5980,TOX14338,COc1ccc(C(O)(c2cncnc2)C2CC2)cc1,,valid,COc1ccc(C(O)(c2cncnc2)C2CC2)cc1,COc1ccc(C(O)(c2cncnc2)C2CC2)cc1,c1ccc(C(c2cncnc2)C2CC2)cc1,0,,missing_label,,
5981,TOX20459,CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC,0.0,valid,CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC,CCCC(=O)Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC2C1OC(=O)CCC,O=[PH]1OCC2OC(n3cnc4cncnc43)CC2O1,0,,included_representative,M_1105a92b444c0b0a,train
5982,TOX5085,CC(C)NC(C)C,0.0,valid,CC(C)NC(C)C,CC(C)NC(C)C,__ACYCLIC__,0,,included_representative,M_a3ec62c767a13987,train
5983,TOX5086,CC(C)N=C=NC(C)C,0.0,valid,CC(C)N=C=NC(C)C,CC(C)N=C=NC(C)C,__ACYCLIC__,0,,included_representative,M_e1efd725bf9b1c72,train
5984,TOX5080,CC(C)CC(=O)CC(C)C,0.0,valid,CC(C)CC(=O)CC(C)C,CC(C)CC(=O)CC(C)C,__ACYCLIC__,0,,included_representative,M_d1eceb278b4002f5,train
5985,TOX5082,CC(C)(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)(C)C,0.0,valid,CC(C)(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)(C)C,CC(C)(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)(C)C,c1ccccc1,0,,included_representative,M_65dfa41b00debda8,train
5986,TOX5345,CC(=O)C=Cc1ccco1,0.0,valid,CC(=O)C=Cc1ccco1,CC(=O)C=Cc1ccco1,c1ccoc1,0,,included_representative,M_cb1da11d1a67eb7d,calibration
5987,TOX28816,COc1cc(CC(C)N)cc2c1OCO2,0.0,valid,COc1cc(CC(C)N)cc2c1OCO2,COc1cc(CC(C)N)cc2c1OCO2,c1ccc2c(c1)OCO2,0,,included_representative,M_9ef90e4c7ec1c48b,test
5988,TOX28817,CC(Cc1ccc2c(c1)OCO2)NO,0.0,valid,CC(Cc1ccc2c(c1)OCO2)NO,CC(Cc1ccc2c(c1)OCO2)NO,c1ccc2c(c1)OCO2,0,,included_representative,M_a97fdf16c3091fdd,test
5989,TOX28814,CCc1cc(OC)c(C[C@H](C)N)cc1OC,0.0,valid,CCc1cc(OC)c(C[C@H](C)N)cc1OC,CCc1cc(OC)c(CC(C)N)cc1OC,c1ccccc1,0,,included_representative,M_f0009f7e8aa583aa,train
5990,TOX28815,CCc1cc(OC)c(C[C@@H](C)N)cc1OC,,valid,CCc1cc(OC)c(C[C@@H](C)N)cc1OC,CCc1cc(OC)c(CC(C)N)cc1OC,c1ccccc1,0,,missing_label,M_f0009f7e8aa583aa,train
5991,TOX28812,COc1ccc(OC)c(CC(C)N)c1,0.0,valid,COc1ccc(OC)c(CC(C)N)c1,COc1ccc(OC)c(CC(C)N)c1,c1ccccc1,0,,included_representative,M_d0882325d5fa021c,train
5992,TOX28951,CC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,0.0,valid,CC1(C)C2CC[C@]3(C)C(C(=O)C=C4C5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[C@H]1OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,O=C1C=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C12,0,,consistent_duplicate_collapsed,M_846e0d7519012516,calibration
5993,TOX28810,COc1cc(C[C@@H](C)N)c(OC)cc1C,0.0,valid,COc1cc(C[C@@H](C)N)c(OC)cc1C,COc1cc(CC(C)N)c(OC)cc1C,c1ccccc1,0,,included_representative,M_90cfccacbae89aeb,train
5994,TOX21852,O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl,0.0,valid,O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl,O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl,__ACYCLIC__,0,,included_representative,M_62ea3fa24d5734f9,train
5995,TOX28818,CCNC(C)Cc1ccc2c(c1)OCO2,0.0,valid,CCNC(C)Cc1ccc2c(c1)OCO2,CCNC(C)Cc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,,included_representative,M_ff773757c5300dcd,test
5996,TOX28819,CNC(C)Cc1ccc2c(c1)OCO2,0.0,valid,CNC(C)Cc1ccc2c(c1)OCO2,CNC(C)Cc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,,included_representative,M_ca7bc3529cfaf9ce,test
5997,TOX86,CC=Cc1ccc(OC)cc1,0.0,valid,CC=Cc1ccc(OC)cc1,CC=Cc1ccc(OC)cc1,c1ccccc1,0,,included_representative,M_729ca7f04d90f9c7,train
5998,TOX87,C/C=C/c1ccc(OC)cc1,0.0,valid,C/C=C/c1ccc(OC)cc1,CC=Cc1ccc(OC)cc1,c1ccccc1,0,,consistent_duplicate_collapsed,M_729ca7f04d90f9c7,train
5999,TOX81,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,0.0,valid,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,O=C1CC(=O)NC(=O)N1,0,,included_representative,M_583ccfabc2a185cc,calibration
6000,TOX9275,CC[C@@H](N)CO,,valid,CC[C@@H](N)CO,CCC(N)CO,__ACYCLIC__,0,,missing_label,,
6001,TOX88,OC[C@@H](O)[C@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O,0.0,valid,OC[C@@H](O)[C@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O,OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O,C1CC2OCOC2O1,0,,consistent_duplicate_collapsed,M_258e419a5c090d8c,train
6002,TOX28950,CC=C(CC)C(=O)NC(N)=O,0.0,valid,CC=C(CC)C(=O)NC(N)=O,CC=C(CC)C(=O)NC(N)=O,__ACYCLIC__,0,,included_representative,M_3f3cb71e9f4b1412,train
6003,TOX31435,C[C@H]1C[C@H](O)c2ccsc2S1(=O)=O,,valid,C[C@H]1C[C@H](O)c2ccsc2S1(=O)=O,CC1CC(O)c2ccsc2S1(=O)=O,O=S1(=O)CCCc2ccsc21,0,,missing_label,,
6004,TOX1144,NNCCc1ccccc1,0.0,valid,NNCCc1ccccc1,NNCCc1ccccc1,c1ccccc1,0,,included_representative,M_86442096cf8bfafe,train
6005,TOX1145,c1ccc(OCC2CO2)cc1,,valid,c1ccc(OCC2CO2)cc1,c1ccc(OCC2CO2)cc1,c1ccc(OCC2CO2)cc1,0,,missing_label,,
6006,TOX1148,NNc1ccccc1,1.0,valid,NNc1ccccc1,NNc1ccccc1,c1ccccc1,0,,included_representative,M_e316fdd91f3b0b38,train
6007,TOX1142,CNC[C@H](O)c1cccc(O)c1,0.0,valid,CNC[C@H](O)c1cccc(O)c1,CNCC(O)c1cccc(O)c1,c1ccccc1,0,,included_representative,M_c88e6f8e2033949d,train
6008,TOX1415,CC(O)CN(CC(C)O)CC(C)O,0.0,valid,CC(O)CN(CC(C)O)CC(C)O,CC(O)CN(CC(C)O)CC(C)O,__ACYCLIC__,0,,included_representative,M_da5be4d51dd28d2d,train
6009,TOX1418,NC(Cc1c[nH]c2ccccc12)C(=O)O,0.0,valid,NC(Cc1c[nH]c2ccccc12)C(=O)O,NC(Cc1c[nH]c2ccccc12)C(=O)O,c1ccc2[nH]ccc2c1,0,,consistent_duplicate_collapsed,M_640e1867764f94ca,train
6010,TOX1419,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,0.0,valid,NC(Cc1c[nH]c2ccccc12)C(=O)O,NC(Cc1c[nH]c2ccccc12)C(=O)O,c1ccc2[nH]ccc2c1,0,,consistent_duplicate_collapsed,M_640e1867764f94ca,train
6011,TOX2143,C=CC(=O)OCC(C)O,0.0,valid,C=CC(=O)OCC(C)O,C=CC(=O)OCC(C)O,__ACYCLIC__,0,,included_representative,M_0d2cc5d7f0c4694c,train
6012,TOX13595,COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1,0.0,valid,COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1,COC1=CC(=O)OC(C=Cc2ccccc2)C1,O=C1C=CCC(C=Cc2ccccc2)O1,0,,included_representative,M_66a38e366253d497,train
6013,TOX24751,Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O,0.0,valid,Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O,Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O,c1ccccc1,0,,included_representative,M_762fafcc8e8c51b7,train
6014,TOX24750,COc1ccc(N)c([N+](=O)[O-])c1,0.0,valid,COc1ccc(N)c([N+](=O)[O-])c1,COc1ccc(N)c([N+](=O)[O-])c1,c1ccccc1,0,,included_representative,M_8c3055ab9dc2127c,train
6015,TOX24753,CC(C)=CCCC(C)C=O,,valid,CC(C)=CCCC(C)C=O,CC(C)=CCCC(C)C=O,__ACYCLIC__,0,,missing_label,,
6016,TOX3369,CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21,,valid,CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21,CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21,O=C1CN=C(c2ccccc2)c2ccccc2N1,0,,missing_label,,
6017,TOX24755,C=CCOC(=O)CCC1CCCCC1,0.0,valid,C=CCOC(=O)CCC1CCCCC1,C=CCOC(=O)CCC1CCCCC1,C1CCCCC1,0,,included_representative,M_a56f71ae91b51a84,calibration
6018,TOX3819,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,0.0,valid,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O,O=c1ccn(C2C=CCO2)c(=O)[nH]1,0,,included_representative,M_a514cf9bf89f1465,test
6019,TOX24757,CC(C)CCOC(=O)CC(C)C,0.0,valid,CC(C)CCOC(=O)CC(C)C,CC(C)CCOC(=O)CC(C)C,__ACYCLIC__,0,,included_representative,M_b841b7fda6b12f2c,train
6020,TOX24756,CC1=CC[C@H](CC=O)C1(C)C,0.0,valid,CC1=CC[C@H](CC=O)C1(C)C,CC1=CCC(CC=O)C1(C)C,C1=CCCC1,0,,included_representative,M_91aa9716f7859fe8,calibration
6021,TOX3362,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,0.0,valid,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,0,,included_representative,M_c4bfb1695aca1e08,test
6022,TOX3363,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,1.0,valid,COC(=O)C1=C(C)N=C(C)C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,COC(=O)C1=C(C)N=C(C)C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,O=C(OCCNCc1ccccc1)C1C=NC=CC1c1ccccc1,0,,included_representative,M_54262ebed4427d2f,train
6023,TOX3817,C(=NC1CCCCC1)=NC1CCCCC1,1.0,valid,C(=NC1CCCCC1)=NC1CCCCC1,C(=NC1CCCCC1)=NC1CCCCC1,C(=NC1CCCCC1)=NC1CCCCC1,0,,included_representative,M_be626b1ab104d2eb,test
6024,TOX3810,CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1,1.0,valid,CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1,CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1,c1ccc(C[NH2+]CCOCCOc2ccccc2)cc1,0,,included_representative,M_ac345419a8a5341a,train
6025,TOX3367,OCc1cccnc1,0.0,valid,OCc1cccnc1,OCc1cccnc1,c1ccncc1,0,,included_representative,M_f7de9fa06b692d5d,train
6026,TOX3364,O=C(OCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)c1cccnc1,0.0,valid,O=C(OCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)c1cccnc1,O=C(OCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)c1cccnc1,O=C(OCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)c1cccnc1,0,,included_representative,M_6343fe546feb83ed,test
6027,TOX23909,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1,,multiple_carbon_fragments,,,,0,,missing_label,,
6028,TOX23908,CC(C=O)Cc1ccc2c(c1)OCO2,0.0,valid,CC(C=O)Cc1ccc2c(c1)OCO2,CC(C=O)Cc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,,included_representative,M_83aadb3f462d0980,test
6029,TOX23902,CCCCN(CCCC)C(=O)N(CCCC)CCCC,,valid,CCCCN(CCCC)C(=O)N(CCCC)CCCC,CCCCN(CCCC)C(=O)N(CCCC)CCCC,__ACYCLIC__,0,,missing_label,,
6030,TOX18824,OC1OCCOC1O,0.0,valid,OC1OCCOC1O,OC1OCCOC1O,C1COCCO1,0,,included_representative,M_f5f4ff27805e4369,test
6031,TOX18822,CC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,0.0,valid,CC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,CC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,O=C(OCCCOC(=O)c1ccccc1)c1ccccc1,0,,included_representative,M_29d48ef1d635799d,calibration
6032,TOX31444,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@]1(C)[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21,,valid,CC(N)C(=O)NC(C)C(=O)N[C@@]1(C)[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21,CC(N)C(=O)NC(C)C(=O)NC1(C)C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC21,O=c1ccn(-c2ccccc2)c2nc(N3CC4CC4C3)ccc12,0,,missing_label,,
6033,TOX373,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1,1.0,valid,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_65fc41d07642e334,calibration
6034,TOX372,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,1.0,valid,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_54cd1c02669cc70b,calibration
6035,TOX371,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,0.0,valid,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,O=S(=O)(c1ccccc1)c1ccccc1,0,,included_representative,M_47d1046846e9a856,train
6036,TOX370,CN(C)NC(=O)CCC(=O)O,0.0,valid,CN(C)NC(=O)CCC(=O)O,CN(C)NC(=O)CCC(=O)O,__ACYCLIC__,0,,included_representative,M_c45ef401c6776d4d,train
6037,TOX375,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,1.0,valid,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_19aade61e32c9d66,calibration
6038,TOX374,ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,1.0,valid,ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,C=C(c1ccccc1)c1ccccc1,0,,included_representative,M_2df6c58e4dedfdcd,calibration
6039,TOX379,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O,0.0,valid,C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O,O=C1CCC2C1CCC1C3CCCCC3=CCC21,0,,included_representative,M_c6069f5750d9f450,calibration
6040,TOX378,CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,0.0,valid,CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CC=C4CC(=O)C=CC4(C)C3C(O)CC12C,O=C1C=CC2C(=CCC3C2CCC2C3CC3OC=NC32)C1,0,,included_representative,M_18c2e51d042717f3,calibration
6041,TOX21220,O=C1NC(=O)[C@@H]2CC=CC[C@H]12,0.0,valid,Oc1[nH]c(O)c2c1CC=CC2,Oc1[nH]c(O)c2c1CC=CC2,C1=CCc2c[nH]cc2C1,0,,consistent_duplicate_collapsed,M_96f7a1e14f4dea9d,calibration
6042,TOX21224,OCCCCC(O)CO,0.0,valid,OCCCCC(O)CO,OCCCCC(O)CO,__ACYCLIC__,0,,included_representative,M_7639271c1b3fa920,train
6043,TOX4506,Nc1ccc(O)c(C(=O)O)c1,0.0,valid,Nc1ccc(O)c(C(=O)O)c1,Nc1ccc(O)c(C(=O)O)c1,c1ccccc1,0,,included_representative,M_27088ee5952f8a12,train
6044,TOX16226,CCCCCCCCOS(=O)(=O)[O-],0.0,valid,CCCCCCCCOS(=O)(=O)O,CCCCCCCCOS(=O)(=O)O,__ACYCLIC__,0,,included_representative,M_8d58d88eccef7c98,train
6045,TOX21045,CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O,,valid,CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O,CNC1CC(N)C(O)C(OC2OC(CO)C(O)C3OC4(OC(C(N)CO)C(O)C(O)C4O)OC23)C1O,C1CCC(OC2OCCC3OC4(CCCCO4)OC32)CC1,0,,missing_label,,
6046,TOX16229,CCCCCCCCCCOS(=O)(=O)[O-],0.0,valid,CCCCCCCCCCOS(=O)(=O)O,CCCCCCCCCCOS(=O)(=O)O,__ACYCLIC__,0,,included_representative,M_8666b62de2749201,train
6047,TOX26623,Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12,,valid,Cc1cccn2c(=O)c(-c3nn[nH]n3)cnc12,Cc1cccn2c(=O)c(-c3nn[nH]n3)cnc12,O=c1c(-c2nn[nH]n2)cnc2ccccn12,0,,missing_label,,
6048,TOX26190,Nc1ncnc(Nc2ccccc2)n1,0.0,valid,Nc1ncnc(Nc2ccccc2)n1,Nc1ncnc(Nc2ccccc2)n1,c1ccc(Nc2ncncn2)cc1,0,,included_representative,M_18bb8281230163bf,test
6049,TOX26621,CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)[O-])C(C)C,0.0,valid,CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)CC1C(=O)O)C(C)C,CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1CC(C2CCCCC2)CC1C(=O)O)C(C)C,O=C(C[PH](=O)CCCCc1ccccc1)N1CCC(C2CCCCC2)C1,0,,included_representative,M_352be53975d83614,train
6050,TOX26192,C[C@]12CC[C@H]3[C@@H](CCC4=C(Cl)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,,valid,C[C@]12CC[C@H]3[C@@H](CC=C4C(Cl)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,CC12CCC(=O)C(Cl)C1=CCC1C2CCC2(C)C(O)CCC12,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,missing_label,,
6051,TOX26195,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC,0.0,valid,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC,S=C(c1ccccc1)N1CCOCC1,0,,included_representative,M_770d5bcfb67938e4,train
6052,TOX26626,CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C,0.0,valid,CC(=O)O[C@H]1CC[C@H]2C3=C(C=C[C@]12C)C1=C(CC3)CC(=O)CC1,CC(=O)OC1CCC2C3=C(C=CC12C)C1=C(CC3)CC(=O)CC1,O=C1CCC2=C(CCC3=C2C=CC2CCCC32)C1,0,,included_representative,M_f3e4c04de6746637,calibration
6053,TOX26197,CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1,1.0,valid,CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1,CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1,S=C(Nc1ccccc1)Nc1ccccc1,0,,included_representative,M_96ca4035af4e678e,test
6054,TOX26624,COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,,valid,COC(=O)C1=C(C#N)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,COC(=O)C1=C(C#N)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,C1=CC(c2ccccc2)CC=N1,0,,missing_label,,
6055,TOX26199,O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1,0.0,valid,O=C1CCC(C(=O)N2CSCC2C(=O)O)N1,O=C1CCC(C(=O)N2CSCC2C(=O)O)N1,O=C1CCC(C(=O)N2CCSC2)N1,0,,included_representative,M_23f9d3816bec662a,train
6056,TOX26198,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0,valid,CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,CCCCCCCCCC(=O)OC1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_4a45995c798b7c36,train
6057,TOX26628,CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1,1.0,valid,CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1,CCOc1ccccc1OCCNC(C)Cc1ccc(OC)c(S(N)(=O)=O)c1,c1ccc(CCNCCOc2ccccc2)cc1,0,,included_representative,M_9d48e303d774bd47,train
6058,TOX26999,COc1cccc(OC)c1C(=O)O,0.0,valid,COc1cccc(OC)c1C(=O)O,COc1cccc(OC)c1C(=O)O,c1ccccc1,0,,included_representative,M_57c26d0cd245bc49,train
6059,TOX26998,CCCCP(CCCC)CCCC,,valid,CCCCP(CCCC)CCCC,CCCCP(CCCC)CCCC,__ACYCLIC__,0,,missing_label,,
6060,TOX27351,COc1ccc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc3ccc(CN4[C@@H](C)CCC[C@H]4C)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1,1.0,valid,COc1ccc2cc(S(=O)(=O)N[C@H](CC(=O)NC(Cc3ccc(CN4[C@H](C)CCC[C@@H]4C)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1,COc1ccc2cc(S(=O)(=O)NC(CC(=O)NC(Cc3ccc(CN4C(C)CCCC4C)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1,O=C(CC(NS(=O)(=O)c1ccc2ccccc2c1)c1ccc2c(c1)OCO2)NCCc1ccc(CN2CCCCC2)cc1,0,,included_representative,M_4521b1ed42db8d6a,train
6061,TOX26991,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,0.0,valid,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,N=C(C(=O)NC1C(=O)N2C=CCSC12)c1cscn1,0,,included_representative,M_bc3c2287c9a6f7cc,calibration
6062,TOX26994,CCOC(=N)CC(=O)OCC,0.0,valid,CCOC(=N)CC(=O)OCC,CCOC(=N)CC(=O)OCC,__ACYCLIC__,0,,included_representative,M_d903847bf9617d92,train
6063,TOX26446,C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H](O)[C@H]1CO,0.0,valid,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21,C=C1C(CO)C(O)CC1n1cnc2c(=O)[nH]c(N)nc21,C=C1CCCC1n1cnc2c(=O)[nH]cnc21,0,,included_representative,M_2394eda79e1dce55,test
6064,TOX26445,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,,valid,CC1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,CC1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,O=C1CCC(c2ccccc2)=NN1,0,,missing_label,,
6065,TOX26444,Nc1nc(NC2CC2)c2ncn([C@@H]3C=C[C@@H](CO)C3)c2n1,0.0,valid,Nc1nc(NC2CC2)c2ncn([C@@H]3C=C[C@@H](CO)C3)c2n1,Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1,C1=CC(n2cnc3c(NC4CC4)ncnc32)CC1,0,,included_representative,M_a3538a43456b3ee2,calibration
6066,TOX26443,CNCC[C@H](Oc1cccc2ccccc12)c1cccs1,,valid,CNCC[C@H](Oc1cccc2ccccc12)c1cccs1,CNCCC(Oc1cccc2ccccc12)c1cccs1,c1csc(COc2cccc3ccccc23)c1,0,,missing_label,,
6067,TOX26442,C#CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1,0.0,valid,C#CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1,C#CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_c3842f61fc8defb9,calibration
6068,TOX26440,N[C@@H](CSCCCO)C(=O)O,,valid,NC(CSCCCO)C(=O)O,NC(CSCCCO)C(=O)O,__ACYCLIC__,0,,missing_label,,
6069,TOX22281,O=C(O)C(=O)Cc1ccccc1,0.0,valid,O=C(O)C(=O)Cc1ccccc1,O=C(O)C(=O)Cc1ccccc1,c1ccccc1,0,,included_representative,M_8e3e15981967edd9,train
6070,TOX22280,CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1,,valid,CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1,CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1,c1ccccc1,0,,missing_label,,
6071,TOX22285,CCOP(=O)(N=C1SCCS1)OCC,0.0,valid,CCOP(=O)(N=C1SCCS1)OCC,CCOP(=O)(N=C1SCCS1)OCC,N=C1SCCS1,0,,included_representative,M_020d82e8ce9e3a8f,train
6072,TOX26449,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,,valid,Oc1c2c(c(O)n1CCCCN1CCN(c3nsc4ccccc34)CC1)CCCC2,Oc1c2c(c(O)n1CCCCN1CCN(c3nsc4ccccc34)CC1)CCCC2,c1ccc2c(N3CCN(CCCCn4cc5c(c4)CCCC5)CC3)nsc2c1,0,,missing_label,,
6073,TOX26448,O=C([O-])C[C@H](O)CC(O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,,multiple_carbon_fragments,,,,0,,missing_label,,
6074,TOX27356,CC(=O)S[C@H](C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O)C(C)C,0.0,valid,CC(=O)SC(C(=O)NC1Cc2ccccc2[C@H]2CCCC(C(=O)O)N2C1=O)C(C)C,CC(=O)SC(C(=O)NC1Cc2ccccc2C2CCCC(C(=O)O)N2C1=O)C(C)C,O=C1CCc2ccccc2C2CCCCN12,0,,included_representative,M_a30db414e47dd871,calibration
6075,TOX27357,CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1,1.0,valid,CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1,CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1,O=C(NN1CCCCC1)c1cc(-c2ccccc2)n(-c2ccccc2)n1,0,,included_representative,M_5d8d4f329d389fe3,calibration
6076,TOX4639,Brc1cccc(-c2ccccc2)c1,,valid,Brc1cccc(-c2ccccc2)c1,Brc1cccc(-c2ccccc2)c1,c1ccc(-c2ccccc2)cc1,0,,missing_label,,
6077,TOX4638,Brc1ccccc1-c1ccccc1,0.0,valid,Brc1ccccc1-c1ccccc1,Brc1ccccc1-c1ccccc1,c1ccc(-c2ccccc2)cc1,0,,included_representative,M_f9aa2ce27ac7ca2c,train
6078,TOX31450,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,,valid,CCCC(=O)OCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl,CCCC(=O)OCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl,C1=CC(c2ccccc2)CC=N1,0,,missing_label,,
6079,TOX31452,Cc1onc(-c2ccccc2)c1C(=O)Cl,,valid,Cc1onc(-c2ccccc2)c1C(=O)Cl,Cc1onc(-c2ccccc2)c1C(=O)Cl,c1ccc(-c2ccon2)cc1,0,,missing_label,,
6080,TOX31453,COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1,,valid,COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1,COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1,c1ccc(C(COc2ncccn2)c2ccccc2)cc1,0,,missing_label,,
6081,TOX31454,CC(Cc1ccccc1)NCCCCl,,valid,CC(Cc1ccccc1)NCCCCl,CC(Cc1ccccc1)NCCCCl,c1ccccc1,0,,missing_label,,
6082,TOX31455,COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1,,valid,COCC(NC(C)=O)C(=O)NCc1ccccc1,COCC(NC(C)=O)C(=O)NCc1ccccc1,c1ccccc1,0,,missing_label,,
6083,TOX4637,Brc1ccccc1,0.0,valid,Brc1ccccc1,Brc1ccccc1,c1ccccc1,0,,included_representative,M_e16cf00bdc42a076,train
6084,TOX31457,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I,,valid,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,c1ccccc1,0,,missing_label,,
6085,TOX20668,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,,valid,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,c1nc(N2CCCCC2)c2ncnc(N3CCCCC3)c2n1,0,,missing_label,,
6086,TOX20661,CC(C)(Oc1ccc(Cl)cc1)C(=O)O,0.0,valid,CC(C)(Oc1ccc(Cl)cc1)C(=O)O,CC(C)(Oc1ccc(Cl)cc1)C(=O)O,c1ccccc1,0,,included_representative,M_4ca30cdc35eb80df,train
6087,TOX20662,Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O,1.0,valid,Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O,Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O,O=C(Nc1ccc(Cc2ccccc2)cc1)c1ccccc1,0,,included_representative,M_81abb09b39ca3c0a,train
6088,TOX20664,CC=CC(=O)N(CC)c1ccccc1C,0.0,valid,CC=CC(=O)N(CC)c1ccccc1C,CC=CC(=O)N(CC)c1ccccc1C,c1ccccc1,0,,included_representative,M_6e1ea3814f3cf3b2,train
6089,TOX20666,Cc1c(O)c(=O)ccn1C,0.0,valid,Cc1c(O)c(=O)ccn1C,Cc1c(O)c(=O)ccn1C,O=c1cc[nH]cc1,0,,included_representative,M_01227623634752c3,train
6090,TOX28485,COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C,,valid,COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C,COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C,O=C1CCN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCNCC4)cc3)ncc2N1,0,,missing_label,,
6091,TOX28484,O=C(O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1,,valid,O=C(O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1,O=C(O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1,c1ccc(N(Cc2cccnc2)c2ccccc2)cc1,0,,missing_label,,
6092,TOX28487,Cc1cc(F)ccc1-c1cc(N2CC[C@@H](O)[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,,valid,Cc1cc(F)ccc1-c1cc(N2CC[C@@H](O)[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,Cc1cc(F)ccc1-c1cc(N2CCC(O)C2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,O=C(Cc1ccccc1)Nc1cnc(N2CCCC2)cc1-c1ccccc1,0,,missing_label,,
6093,TOX28486,O=C(CCCCCCCCc1cccnc1)N1CCC(C=C(c2ccccc2)c2ccccc2)CC1,,valid,O=C(CCCCCCCCc1cccnc1)N1CCC(C=C(c2ccccc2)c2ccccc2)CC1,O=C(CCCCCCCCc1cccnc1)N1CCC(C=C(c2ccccc2)c2ccccc2)CC1,O=C(CCCCCCCCc1cccnc1)N1CCC(C=C(c2ccccc2)c2ccccc2)CC1,0,,missing_label,,
6094,TOX28481,Cn1c(=O)cc(Oc2ccc(F)cc2F)c2cnc(NCC(C)(C)O)nc21,,valid,Cn1c(=O)cc(Oc2ccc(F)cc2F)c2cnc(NCC(C)(C)O)nc21,Cn1c(=O)cc(Oc2ccc(F)cc2F)c2cnc(NCC(C)(C)O)nc21,O=c1cc(Oc2ccccc2)c2cncnc2[nH]1,0,,missing_label,,
6095,TOX28480,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnccn2)cc1Cl,,valid,CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2cnccn2)cc1Cl,CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2cnccn2)cc1Cl,O=C(Nc1cnccn1)C(CC1CCCC1)c1ccccc1,0,,missing_label,,
6096,TOX28483,CCCN(C1CCN(C(=O)C2CCNCC2)CC1)[C@@H]1CCc2ccc(OC)cc2C1,0.0,valid,CCCN(C1CCN(C(=O)C2CCNCC2)CC1)[C@@H]1CCc2ccc(OC)cc2C1,CCCN(C1CCN(C(=O)C2CCNCC2)CC1)C1CCc2ccc(OC)cc2C1,O=C(C1CCNCC1)N1CCC(NC2CCc3ccccc3C2)CC1,0,,included_representative,M_bf7c59a3ba9d471e,calibration
6097,TOX27710,CC(C)CC(O)Cc1ccccc1,0.0,valid,CC(C)CC(O)Cc1ccccc1,CC(C)CC(O)Cc1ccccc1,c1ccccc1,0,,included_representative,M_bdfbfc8bbe7ac321,train
6098,TOX27712,CC1(C)SC(C)(C)SC(C)(C)S1,0.0,valid,CC1(C)SC(C)(C)SC(C)(C)S1,CC1(C)SC(C)(C)SC(C)(C)S1,C1SCSCS1,0,,included_representative,M_0e14f1ff30521fe2,test
6099,TOX27714,CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl,1.0,valid,CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl,CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl,c1ccccc1,0,,included_representative,M_1dce5e47545252d8,train
6100,TOX27715,C/C=C\c1ccc(OCC)c(O)c1,,valid,CC=Cc1ccc(OCC)c(O)c1,CC=Cc1ccc(OCC)c(O)c1,c1ccccc1,0,,missing_label,,
6101,TOX20599,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C,1.0,valid,COC1C(=O)C(C)C[C@H](C)C=CC=CC=C(C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1O,COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OCCO)C(OC)C2)CC(=O)C(C)=CC(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C,O=C1C=CCCCC(=O)CCCC=CC=CC=CCCC2CCCC(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(CCC2CCCCC2)C1,0,,included_representative,M_697b079316ec80b8,train
6102,TOX28661,O=C(O)CSCC(=O)NC1CCSC1=O,0.0,valid,O=C(O)CSCC(=O)NC1CCSC1=O,O=C(O)CSCC(=O)NC1CCSC1=O,O=C1CCCS1,0,,included_representative,M_1b2804c70d5fe64f,test
6103,TOX28660,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC,0.0,valid,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)C2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC,CCCCCCCCCCCCCCCC(=O)OC1C(SC)OC(C(NC(=O)C2CC(CCC)CN2C)C(C)Cl)C(O)C1O,O=C(NCC1CCCCO1)C1CCCN1,0,,included_representative,M_be9febb6b576234f,test
6104,TOX28663,CC(C)=CCOc1c2occc2cc2ccc(=O)oc12,0.0,valid,CC(C)=CCOc1c2occc2cc2ccc(=O)oc12,CC(C)=CCOc1c2occc2cc2ccc(=O)oc12,O=c1ccc2cc3ccoc3cc2o1,0,,included_representative,M_77308b7fb45fba47,train
6105,TOX28662,CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,,valid,CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,O=c1cc(-c2ccccc2)oc2ccccc12,0,,missing_label,,
6106,TOX28665,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,,valid,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O,C1CCC(OC2CCCC(OC3CCCCO3)C2)OC1,0,,missing_label,,
6107,TOX28664,N=C(N)NCCCCNC(=N)N,0.0,valid,N=C(N)NCCCCN=C(N)N,N=C(N)NCCCCN=C(N)N,__ACYCLIC__,0,,included_representative,M_eebf29451120b51d,train
6108,TOX28667,CCN(CC)N(O)N=O.CCNCC,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
6109,TOX28666,O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O,0.0,valid,O=C(O)C(O)C(O)C(O)C(O)C(=O)O,O=C(O)C(O)C(O)C(O)C(O)C(=O)O,__ACYCLIC__,0,,included_representative,M_05e90bb786c9f1ca,train
6110,TOX28668,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,1.0,valid,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1O,COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O,O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4,0,,included_representative,M_da39a92221fb5a84,train
6111,TOX27905,C[n+]1ccn(Cc2ccccc2)c1,0.0,valid,C[n+]1ccn(Cc2ccccc2)c1,C[n+]1ccn(Cc2ccccc2)c1,c1ccc(Cn2cc[nH+]c2)cc1,0,,included_representative,M_ea20f45fc5dafe9b,calibration
6112,TOX27904,C=CCn1cc[n+](C)c1,0.0,valid,C=CCn1cc[n+](C)c1,C=CCn1cc[n+](C)c1,c1c[nH+]c[nH]1,0,,included_representative,M_7af7a992bcfe916e,test
6113,TOX27902,CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,,multiple_carbon_fragments,,,,0,,missing_label,,
6114,TOX2777,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,,valid,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,c1ccc(-c2ccnn2-c2ccccc2)cc1,0,,missing_label,,
6115,TOX2774,CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,0.0,valid,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1ccco1,N=C(C(=O)NC1C(=O)N2C=CCSC12)c1ccco1,0,,included_representative,M_70e0fac63ccef582,calibration
6116,TOX1607,CCCCCC(=O)O,0.0,valid,CCCCCC(=O)O,CCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_c0d22b5f44c4ee10,train
6117,TOX1605,O=C(O)CCCCC(=O)O,0.0,valid,O=C(O)CCCCC(=O)O,O=C(O)CCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_4ffef1424e5d54ab,train
6118,TOX1604,CCCCCC=O,0.0,valid,CCCCCC=O,CCCCCC=O,__ACYCLIC__,0,,included_representative,M_3ada493953f0f5a3,train
6119,TOX1603,CCCCCC/C=C/CCCCCCCC(=O)O,0.0,valid,CCCCCC/C=C/CCCCCCCC(=O)O,CCCCCCC=CCCCCCCCC(=O)O,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_70948e40acb84db1,train
6120,TOX1602,CCCCCCCCCCCCCCCC(=O)O,0.0,valid,CCCCCCCCCCCCCCCC(=O)O,CCCCCCCCCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_e2fda730cfbf8aa5,train
6121,TOX1601,O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,0.0,valid,O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,__ACYCLIC__,0,,included_representative,M_51cad4f58d0f1314,train
6122,TOX1600,CCCCCCC(=O)O,0.0,valid,CCCCCCC(=O)O,CCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_8f2d1ee68a8f7c85,train
6123,TOX1608,CCCC(=O)CC,0.0,valid,CCCC(=O)CC,CCCC(=O)CC,__ACYCLIC__,0,,included_representative,M_b9b654edfe23bb95,train
6124,TOX6461,CC(C)C#N,0.0,valid,CC(C)C#N,CC(C)C#N,__ACYCLIC__,0,,included_representative,M_f423187298b96eba,train
6125,TOX5272,CCOC(=O)c1ccccc1N,0.0,valid,CCOC(=O)c1ccccc1N,CCOC(=O)c1ccccc1N,c1ccccc1,0,,included_representative,M_0834a9c3057b0d7b,train
6126,TOX5271,CCNc1ccccc1,0.0,valid,CCNc1ccccc1,CCNc1ccccc1,c1ccccc1,0,,included_representative,M_db290bca77593690,train
6127,TOX2556,Nc1nc2c(ncn2COCCO)c(=O)[nH]1,0.0,valid,Nc1nc(=O)c2ncn(COCCO)c2[nH]1,Nc1nc(=O)c2ncn(COCCO)c2[nH]1,O=c1nc[nH]c2[nH]cnc12,0,,included_representative,M_828104b67bac32fe,test
6128,TOX2557,Nc1ncnc2[nH]cnc12,0.0,valid,Nc1ncnc2[nH]cnc12,Nc1ncnc2[nH]cnc12,c1ncc2nc[nH]c2n1,0,,included_representative,M_d8f992e92d3ca135,calibration
6129,TOX2555,Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1,,valid,Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1,Cc1ccc(C(=CCN2CCCC2)c2cccc(C=CC(=O)O)n2)cc1,C(CN1CCCC1)=C(c1ccccc1)c1ccccn1,0,,missing_label,,
6130,TOX2558,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.0,valid,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O,c1ncc2ncn(C3CCCO3)c2n1,0,,included_representative,M_0c970bb89d6a60e5,test
6131,TOX2559,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,,valid,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O,c1ncc2ncn(C3CCCO3)c2n1,0,,missing_label,,
6132,TOX618,N#Cc1ccc(C2CCCc3cncn32)cc1,,valid,N#Cc1ccc(C2CCCc3cncn32)cc1,N#Cc1ccc(C2CCCc3cncn32)cc1,c1ccc(C2CCCc3cncn32)cc1,0,,missing_label,,
6133,TOX619,CN(C)c1ccc(N=NS(=O)(=O)[O-])cc1,1.0,valid,CN(C)c1ccc(N=NS(=O)(=O)O)cc1,CN(C)c1ccc(N=NS(=O)(=O)O)cc1,c1ccccc1,0,,included_representative,M_dbd1ca04d9aeb451,train
6134,TOX969,CC[N+](=O)[O-],0.0,valid,CC[N+](=O)[O-],CC[N+](=O)[O-],__ACYCLIC__,0,,included_representative,M_49b98aa4a92c9f99,train
6135,TOX966,O=C(O)c1ccc([N+](=O)[O-])cc1,0.0,valid,O=C(O)c1ccc([N+](=O)[O-])cc1,O=C(O)c1ccc([N+](=O)[O-])cc1,c1ccccc1,0,,included_representative,M_9b9267a13d90e3e7,train
6136,TOX967,CCCC[N+](=O)[O-],0.0,valid,CCCC[N+](=O)[O-],CCCC[N+](=O)[O-],__ACYCLIC__,0,,included_representative,M_6cf1d0721ff0df4f,train
6137,TOX964,O=[N+]([O-])c1ccccc1,0.0,valid,O=[N+]([O-])c1ccccc1,O=[N+]([O-])c1ccccc1,c1ccccc1,0,,included_representative,M_de59df6341892aae,train
6138,TOX965,O=[N+]([O-])c1ccc2[nH]cnc2c1,1.0,valid,O=[N+]([O-])c1ccc2[nH]cnc2c1,O=[N+]([O-])c1ccc2[nH]cnc2c1,c1ccc2[nH]cnc2c1,0,,included_representative,M_ab423d178ef2b008,calibration
6139,TOX962,COc1ccccc1[N+](=O)[O-],0.0,valid,COc1ccccc1[N+](=O)[O-],COc1ccccc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_ce132f083ba44e1c,train
6140,TOX13161,CNC(=O)O/N=C/C(C)(C)S(C)=O,0.0,valid,CNC(=O)O/N=C/C(C)(C)[S+](C)[O-],CNC(=O)ON=CC(C)(C)[S+](C)[O-],__ACYCLIC__,0,,included_representative,M_56b3a40d15c653eb,train
6141,TOX960,O=[N+]([O-])c1ccc2c3c(cccc13)CC2,1.0,valid,O=[N+]([O-])c1ccc2c3c(cccc13)CC2,O=[N+]([O-])c1ccc2c3c(cccc13)CC2,c1cc2c3c(cccc3c1)CC2,0,,included_representative,M_9cf845fa56846537,calibration
6142,TOX961,Nc1ccc([N+](=O)[O-])cc1,0.0,valid,Nc1ccc([N+](=O)[O-])cc1,Nc1ccc([N+](=O)[O-])cc1,c1ccccc1,0,,included_representative,M_7e9b3047668bd8d4,train
6143,TOX12569,Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C,0.0,valid,Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C,Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C,c1cncnc1,0,,included_representative,M_f5f1eb0a0cefd9fa,test
6144,TOX25410,CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1,1.0,valid,CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1,CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1,c1ccc2[nH]cnc2c1,0,,included_representative,M_e3b70b4c3e756fa4,calibration
6145,TOX25413,Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1,,valid,Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1,Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1,c1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1,0,,missing_label,,
6146,TOX25412,NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,,valid,NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,c1ccccc1,0,,missing_label,,
6147,TOX25414,C=CC[N@@+]12CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(C=C([C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69,0.0,valid,C=CC[N@@+]12CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(C=C([C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69,C=CC[N+]12CCC34c5ccccc5N5C=C6C7CC8C9(CC[N+]8(CC=C)CC7=CCO)c7ccccc7N(C=C(C(CC31)C(=CCO)C2)C54)C69,C=C1C[NH+]2CCC34c5ccccc5N5C=C6C7CC8[NH+](CCC89c8ccccc8N(C=C(C1CC23)C54)C69)CC7=C,0,,included_representative,M_ef839de18b965159,test
6148,TOX25417,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,0.0,valid,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,O=C1c2cc[nH]c2CCC1CN1CCOCC1,0,,included_representative,M_171cc05affd407e2,test
6149,TOX25416,CCN(CC)c1cc(C)nc2ncnn12,0.0,valid,CCN(CC)c1cc(C)nc2ncnn12,CCN(CC)c1cc(C)nc2ncnn12,c1cnc2ncnn2c1,0,,included_representative,M_42d7a147cd34f5ab,calibration
6150,TOX25419,CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1,0.0,valid,CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1,CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1,c1ccc(CCNCCc2ccccc2)cc1,0,,included_representative,M_24c5909c9d987a85,calibration
6151,TOX14674,CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,,valid,CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,c1ccc(CC2CCCC2Cn2cncn2)cc1,0,,missing_label,,
6152,TOX14676,CCOP(=S)(OCC)Oc1nc(Cl)n(C(C)C)n1,0.0,valid,CCOP(=S)(OCC)Oc1nc(Cl)n(C(C)C)n1,CCOP(=S)(OCC)Oc1nc(Cl)n(C(C)C)n1,c1nc[nH]n1,0,,included_representative,M_ebc78f0795c71ec3,test
6153,TOX14673,COC(=O)c1ccc(I)cc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1,0.0,valid,COC(=O)c1ccc(I)cc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,COC(=O)c1ccc(I)cc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,O=C(Nc1ncncn1)NS(=O)(=O)c1ccccc1,0,,included_representative,M_4fed4e2b5ccd5c41,test
6154,TOX14672,II,,no_carbon_parent,,,,0,,missing_label,,
6155,TOX1959,Oc1c(Br)cc(Br)cc1Br,1.0,valid,Oc1c(Br)cc(Br)cc1Br,Oc1c(Br)cc(Br)cc1Br,c1ccccc1,0,,included_representative,M_b6bba8f3a91254b0,train
6156,TOX1958,CCOC(=O)c1ccccc1O,0.0,valid,CCOC(=O)c1ccccc1O,CCOC(=O)c1ccccc1O,c1ccccc1,0,,included_representative,M_5cf7e80d7368c4cb,train
6157,TOX1957,O=C(Oc1ccccc1)c1ccccc1O,0.0,valid,O=C(Oc1ccccc1)c1ccccc1O,O=C(Oc1ccccc1)c1ccccc1O,O=C(Oc1ccccc1)c1ccccc1,0,,included_representative,M_2af22d07c5286861,test
6158,TOX1956,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,0.0,valid,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,c1ccccc1,0,,included_representative,M_e20325838b912aad,train
6159,TOX1953,CCOP(=S)(OCC)Oc1ccc(S(C)=O)cc1,0.0,valid,CCOP(=S)(OCC)Oc1ccc([S+](C)[O-])cc1,CCOP(=S)(OCC)Oc1ccc([S+](C)[O-])cc1,c1ccccc1,0,,included_representative,M_868c81e3527c34f5,train
6160,TOX1952,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,1.0,valid,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,0,,included_representative,M_b6533a219393f112,test
6161,TOX7736,Cc1ccc(S(=O)(=O)[O-])cc1.[Na+],0.0,valid,Cc1ccc(S(=O)(=O)O)cc1,Cc1ccc(S(=O)(=O)O)cc1,c1ccccc1,1,,consistent_duplicate_collapsed,M_bd15fd0fff668c02,train
6162,TOX7738,CC1C=[C-]C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn+],0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
6163,TOX3600,O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,0.0,valid,O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46,O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46,0,,included_representative,M_563aa85b971810b9,train
6164,TOX3603,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,0.0,valid,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,__ACYCLIC__,0,,included_representative,M_168122ab36303795,train
6165,TOX3602,O=C(O)CCC(=O)O,0.0,valid,O=C(O)CCC(=O)O,O=C(O)CCC(=O)O,__ACYCLIC__,0,,included_representative,M_6fa84788ab22bbb5,train
6166,TOX3605,CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,0.0,valid,CC1(C)C(C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,CC1(C)C(C(=O)O)N2C(=O)CC2S1(=O)=O,O=C1CC2N1CCS2(=O)=O,0,,included_representative,M_eb9001a61578b0a2,train
6167,TOX3607,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,0.0,valid,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,O=S(=O)(Nc1ccncn1)c1ccccc1,0,,included_representative,M_579163e276d4bd7e,calibration
6168,TOX3606,CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O,,valid,CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O,CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O,O=c1nc(NS(=O)(=O)c2ccccc2)cc[nH]1,0,,missing_label,,
6169,TOX3609,N=C(N)NS(=O)(=O)c1ccc(N)cc1,0.0,valid,N=C(N)NS(=O)(=O)c1ccc(N)cc1,N=C(N)NS(=O)(=O)c1ccc(N)cc1,c1ccccc1,0,,included_representative,M_2accb86851c18226,train
6170,TOX3608,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,0.0,valid,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,O=S(=O)(Nc1ccncn1)c1ccccc1,0,,included_representative,M_046ec19d6564df71,calibration
6171,TOX7656,CCCCC(CC)COC(=O)CS,0.0,valid,CCCCC(CC)COC(=O)CS,CCCCC(CC)COC(=O)CS,__ACYCLIC__,0,,included_representative,M_d4a8a0ec1389b1ed,train
6172,TOX7652,C=CC(=O)[O-],,valid,C=CC(=O)O,C=CC(=O)O,__ACYCLIC__,0,,missing_label,,
6173,TOX7653,C=C(C)C(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C,0.0,valid,C=C(C)C(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C,C=C(C)C(=O)OC1CC2CCC1(C)C2(C)C,C1CC2CCC1C2,0,,included_representative,M_418ae17c508a1b08,calibration
6174,TOX7650,C=CC[N+](C)(C)CC=C,0.0,valid,C=CC[N+](C)(C)CC=C,C=CC[N+](C)(C)CC=C,__ACYCLIC__,0,,included_representative,M_56fb15888b297e28,train
6175,TOX15784,CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)C,,valid,CCOC(=O)C=C(C)C=CC[C@@H](C)CCCC(C)C,CCOC(=O)C=C(C)C=CCC(C)CCCC(C)C,__ACYCLIC__,0,,missing_label,,
6176,TOX15783,COC(C)(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)OC(C)C,,valid,COC(C)(C)CCC[C@H](C)C=CC=C(C)CC(=O)OC(C)C,COC(C)(C)CCCC(C)C=CC=C(C)CC(=O)OC(C)C,__ACYCLIC__,0,,missing_label,M_b5c94a63369bf832,train
6177,TOX7658,CCCCCCCCS(=O)(=O)Cl,0.0,valid,CCCCCCCCS(=O)(=O)Cl,CCCCCCCCS(=O)(=O)Cl,__ACYCLIC__,0,,included_representative,M_2f78b33bbd3558bc,train
6178,TOX23714,Cn1nnc2c(C(N)=O)ncn2c1=O,0.0,valid,Cn1nnc2c(C(N)=O)ncn2c1=O,Cn1nnc2c(C(N)=O)ncn2c1=O,O=c1[nH]nnc2cncn12,0,,included_representative,M_c285d17579b0442a,calibration
6179,TOX14924,O=C([O-])C(Cl)(Cl)Cl,0.0,valid,O=C(O)C(Cl)(Cl)Cl,O=C(O)C(Cl)(Cl)Cl,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_caafd6ba967acba7,train
6180,TOX14929,Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1,,valid,Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1,Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1,O=C1OC2(C=C1c1ccccc1)CCCC2,0,,missing_label,,
6181,TOX14928,CCC(C)(C)C(=O)OC1=C(c2cc(Cl)cc(Cl)c2)C(=O)OC12CCCCC2,1.0,valid,CCC(C)(C)C(=O)OC1=C(c2cc(Cl)cc(Cl)c2)C(=O)OC12CCCCC2,CCC(C)(C)C(=O)OC1=C(c2cc(Cl)cc(Cl)c2)C(=O)OC12CCCCC2,O=C1OC2(C=C1c1ccccc1)CCCCC2,0,,included_representative,M_c7c5eaff27daecef,train
6182,TOX5243,CCCCCCCCCCC1CO1,0.0,valid,CCCCCCCCCCC1CO1,CCCCCCCCCCC1CO1,C1CO1,0,,included_representative,M_f1fd61598411d4ea,test
6183,TOX21418,CCC(CC)C(=O)O,0.0,valid,CCC(CC)C(=O)O,CCC(CC)C(=O)O,__ACYCLIC__,0,,included_representative,M_2ba0a4db4c3a1d8c,train
6184,TOX21417,CCC(CO)(CO)[N+](=O)[O-],0.0,valid,CCC(CO)(CO)[N+](=O)[O-],CCC(CO)(CO)[N+](=O)[O-],__ACYCLIC__,0,,included_representative,M_9647662795ca0477,train
6185,TOX21416,CCC(CC)CO,0.0,valid,CCC(CC)CO,CCC(CC)CO,__ACYCLIC__,0,,included_representative,M_fa5cd23902a3ab2b,train
6186,TOX21411,Cc1cc(Br)ccc1NC(=O)CCl,,valid,Cc1cc(Br)ccc1NC(=O)CCl,Cc1cc(Br)ccc1NC(=O)CCl,c1ccccc1,0,,missing_label,,
6187,TOX21413,C=C(C)[C@@H]1CC=C(C)C(=O)C1,0.0,valid,C=C(C)[C@@H]1C=CC(C)C(=O)C1,C=C(C)C1C=CC(C)C(=O)C1,O=C1CC=CCC1,0,,consistent_duplicate_collapsed,M_b6448bb14fdfaf1e,train
6188,TOX21412,O=C(CCl)NCO,0.0,valid,O=C(CCl)NCO,O=C(CCl)NCO,__ACYCLIC__,0,,included_representative,M_5308fc20c1de73d7,train
6189,TOX26292,O=C(O)COc1ccccc1/C=N/NC(=O)c1ccncc1,0.0,valid,O=C(O)COc1ccccc1/C=N/NC(=O)c1ccncc1,O=C(O)COc1ccccc1C=NNC(=O)c1ccncc1,O=C(NN=Cc1ccccc1)c1ccncc1,0,,included_representative,M_8093a67292238993,calibration
6190,TOX26290,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)N=C(N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,0.0,valid,NCCC[C@H](N)CC(=O)NC1CNC(=O)C([C@H]2C[C@H](O)N=C(N)N2)NC(=O)C(=CNC(N)=O)NC(=O)C(CO)NC(=O)C(CO)NC1=O,NCCCC(N)CC(=O)NC1CNC(=O)C(C2CC(O)N=C(N)N2)NC(=O)C(=CNC(N)=O)NC(=O)C(CO)NC(=O)C(CO)NC1=O,C=C1NC(=O)CNC(=O)CNC(=O)CCNC(=O)C(C2CCN=CN2)NC1=O,0,,included_representative,M_5f331b9386e1d87d,calibration
6191,TOX26296,O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2Sc2ccccc21,0.0,valid,O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2Sc2ccccc21,O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2Sc2ccccc21,O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2Sc2ccccc21,0,,included_representative,M_d346c422d3daee0d,train
6192,TOX26297,O=[N+]([O-])c1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1,,valid,O=[N+]([O-])c1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1,O=[N+]([O-])c1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1,O=S(=O)(NCCNS(=O)(=O)c1ccccc1)c1ccccc1,0,,missing_label,,
6193,TOX26294,CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1,,valid,CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1,CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,,missing_label,,
6194,TOX26295,OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1,,valid,OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1,OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1,C(#CC(c1ccccc1)c1ccccc1)CN1CCCC1,0,,missing_label,,
6195,TOX26298,O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1,0.0,valid,Oc1[nH]c(O)c2c1[C@@H]1C=C[C@H]2C1,Oc1[nH]c(O)c2c1C1C=CC2C1,C1=CC2CC1c1c[nH]cc12,0,,included_representative,M_4e66e0087b6f9522,test
6196,TOX26299,CCCOC(=O)c1ccc(N)cc1,0.0,valid,CCCOC(=O)c1ccc(N)cc1,CCCOC(=O)c1ccc(N)cc1,c1ccccc1,0,,included_representative,M_9cb4a244bd197762,train
6197,TOX31599,CCCOC(=O)c1cncn1C(C)c1ccccc1,,valid,CCCOC(=O)c1cncn1C(C)c1ccccc1,CCCOC(=O)c1cncn1C(C)c1ccccc1,c1ccc(Cn2ccnc2)cc1,0,,missing_label,,
6198,TOX27474,SCCCCCCCCS,0.0,valid,SCCCCCCCCS,SCCCCCCCCS,__ACYCLIC__,0,,included_representative,M_d0037ce9ee258aac,train
6199,TOX27477,C#CC1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,,valid,C#CC1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3CC[C@@]21CC,C#CC1(O)CCC2C3CC=C4CC(=O)CCC4C3CCC21CC,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,missing_label,M_96915a23bc810ace,train
6200,TOX27476,c1csc(SSc2cccs2)c1,0.0,valid,c1csc(SSc2cccs2)c1,c1csc(SSc2cccs2)c1,c1csc(SSc2cccs2)c1,0,,included_representative,M_e647f2356b4e41e8,train
6201,TOX31591,Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2,,valid,Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2,Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2,O=C1c2ccccc2C2=Nc3ccccc3CN12,0,,missing_label,,
6202,TOX31590,COc1cc(S(N)(=O)=O)cc(C(=O)O)c1OC,,valid,COc1cc(S(N)(=O)=O)cc(C(=O)O)c1OC,COc1cc(S(N)(=O)=O)cc(C(=O)O)c1OC,c1ccccc1,0,,missing_label,,
6203,TOX31593,CC(=O)N1CCN(c2ccc(O)cc2)CC1,,valid,CC(=O)N1CCN(c2ccc(O)cc2)CC1,CC(=O)N1CCN(c2ccc(O)cc2)CC1,c1ccc(N2CCNCC2)cc1,0,,missing_label,,
6204,TOX31592,CCc1ccc(C2CCNCC2)cc1,,valid,CCc1ccc(C2CCNCC2)cc1,CCc1ccc(C2CCNCC2)cc1,c1ccc(C2CCNCC2)cc1,0,,missing_label,,
6205,TOX31595,COc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1,,valid,COc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1,COc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1,c1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1,0,,missing_label,,
6206,TOX31594,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1,,valid,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)O)ccc2S(=O)(=O)[O-])cc1,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)O)ccc2S(=O)(=O)[O-])cc1,[N+]=C1C=CC(=C(c2ccccc2)c2ccccc2)C=C1,0,,missing_label,,
6207,TOX31597,CN1CCN(N)CC1,,valid,CN1CCN(N)CC1,CN1CCN(N)CC1,C1CNCCN1,0,,missing_label,,
6208,TOX31596,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I,,valid,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I,Nc1nc(=O)n(C2OC(CO)C(O)C2F)cc1I,O=c1ncccn1C1CCCO1,0,,missing_label,,
6209,TOX5478,CC(=O)OC(C)C,0.0,valid,CC(=O)OC(C)C,CC(=O)OC(C)C,__ACYCLIC__,0,,included_representative,M_f086e9ab41896c5b,train
6210,TOX5474,C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C,0.0,valid,C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C,C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C,__ACYCLIC__,0,,included_representative,M_022e5a54c4853dca,train
6211,TOX6927,CCCCCCCCCCCCCCN(C)C,0.0,valid,CCCCCCCCCCCCCCN(C)C,CCCCCCCCCCCCCCN(C)C,__ACYCLIC__,0,,included_representative,M_c784b3b88dad3f81,train
6212,TOX6926,CCCCCCCCCCCCCCO,0.0,valid,CCCCCCCCCCCCCCO,CCCCCCCCCCCCCCO,__ACYCLIC__,0,,included_representative,M_2235dfdcf60a4a9c,train
6213,TOX6924,CCCCCCCCCCCCCCCCN(C)C,0.0,valid,CCCCCCCCCCCCCCCCN(C)C,CCCCCCCCCCCCCCCCN(C)C,__ACYCLIC__,0,,included_representative,M_ea7a30395bbbe2aa,train
6214,TOX6922,OCCOCCOCCOCCO,0.0,valid,OCCOCCOCCOCCO,OCCOCCOCCOCCO,__ACYCLIC__,0,,included_representative,M_159488fd3a0edba3,train
6215,TOX6921,CCCCCCOCCOCCO,0.0,valid,CCCCCCOCCOCCO,CCCCCCOCCOCCO,__ACYCLIC__,0,,included_representative,M_0207bcc9f4cdbc00,train
6216,TOX9159,CC(C)CC(C)CC(O)CC(C)C,0.0,valid,CC(C)CC(C)CC(O)CC(C)C,CC(C)CC(C)CC(O)CC(C)C,__ACYCLIC__,0,,included_representative,M_419faead7a7aaa5f,train
6217,TOX9158,OCCN1CCN(CCO)CC1,0.0,valid,OCCN1CCN(CCO)CC1,OCCN1CCN(CCO)CC1,C1CNCCN1,0,,included_representative,M_75cd1df7d0072540,calibration
6218,TOX9157,CCCCCC(C=O)=Cc1ccccc1,0.0,valid,CCCCCC(C=O)=Cc1ccccc1,CCCCCC(C=O)=Cc1ccccc1,c1ccccc1,0,,included_representative,M_e9fd3a3250dc2e0b,train
6219,TOX9154,O=C1CCCC1,0.0,valid,O=C1CCCC1,O=C1CCCC1,O=C1CCCC1,0,,included_representative,M_25ef9bca067efdf8,test
6220,TOX9153,O=C(OCc1ccccc1)c1ccccc1,0.0,valid,O=C(OCc1ccccc1)c1ccccc1,O=C(OCc1ccccc1)c1ccccc1,O=C(OCc1ccccc1)c1ccccc1,0,,included_representative,M_10ed63108da7fff9,calibration
6221,TOX9152,COc1ccc(C)cc1[N+](=O)[O-],0.0,valid,COc1ccc(C)cc1[N+](=O)[O-],COc1ccc(C)cc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_571fdc0d7006de83,train
6222,TOX9150,CCC(N)(CO)CO,0.0,valid,CCC(N)(CO)CO,CCC(N)(CO)CO,__ACYCLIC__,0,,included_representative,M_95be970f9f4f3483,train
6223,TOX5715,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],0.0,valid,COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],C1=CC(c2ccccc2)CC=N1,0,,included_representative,M_61a17c80177eff98,calibration
6224,TOX5716,O=C1c2ccccc2C(=O)C1(O)O,1.0,valid,O=C1c2ccccc2C(=O)C1(O)O,O=C1c2ccccc2C(=O)C1(O)O,O=C1CC(=O)c2ccccc21,0,,included_representative,M_28377e38ecbd6438,train
6225,TOX14070,O=C(Cl)C(Cl)(Cl)Cl,0.0,valid,O=C(Cl)C(Cl)(Cl)Cl,O=C(Cl)C(Cl)(Cl)Cl,__ACYCLIC__,0,,included_representative,M_ee00d62d78c294ee,train
6226,TOX26876,CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](C=CC(C)(C)[C@]1(O)O2)O4)O3,1.0,valid,CCC=CC=CCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](C=CC(C)(C)[C@]1(O)O2)O4)O3,CCC=CC=CCC(=O)OC1C(=CC(=O)OC)CC2CC(C(C)O)OC(=O)CC(O)CC3CC(OC(C)=O)C(C)(C)C(O)(CC4CC(=CC(=O)OC)CC(C=CC(C)(C)C1(O)O2)O4)O3,C=C1CC2C=CCC3CC(=C)CC(CCOC(=O)CCCC4CCCC(CC(C1)O2)O4)O3,0,,included_representative,M_ae4e52aceaffdcfc,train
6227,TOX26872,Oc1ccc([Hg]Cl)cc1,,unsupported_parent_element,,,,0,,missing_label,,
6228,TOX26870,COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O,0.0,valid,COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O,COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O,O=C1C=C(N2CC2)C(=O)C=C1N1CC1,0,,included_representative,M_68a091b59764fab0,calibration
6229,TOX26871,CC1C(=O)CC2C3(C)CCC2(C(C)C(=O)O)C(=O)C13,0.0,valid,CC1C(=O)CC2C3(C)CCC2(C(C)C(=O)O)C(=O)C13,CC1C(=O)CC2C3(C)CCC2(C(C)C(=O)O)C(=O)C13,O=C1CC2C(=O)C3CCC2C3C1,0,,included_representative,M_726ea02fbd803ff8,calibration
6230,TOX22149,COC(=O)CC(=O)C(C)(C)C,0.0,valid,COC(=O)CC(=O)C(C)(C)C,COC(=O)CC(=O)C(C)(C)C,__ACYCLIC__,0,,included_representative,M_7491bdc8992c2bfe,train
6231,TOX22146,COC(=O)c1cc(Cl)cc(Cl)c1,0.0,valid,COC(=O)c1cc(Cl)cc(Cl)c1,COC(=O)c1cc(Cl)cc(Cl)c1,c1ccccc1,0,,included_representative,M_1d104346aaf14726,train
6232,TOX22145,COC(=O)C(Br)CBr,0.0,valid,COC(=O)C(Br)CBr,COC(=O)C(Br)CBr,__ACYCLIC__,0,,included_representative,M_0afc574374284852,train
6233,TOX22143,COC(=O)Cc1cccc2ccccc12,0.0,valid,COC(=O)Cc1cccc2ccccc12,COC(=O)Cc1cccc2ccccc12,c1ccc2ccccc2c1,0,,included_representative,M_dd8d6c92c954c70a,test
6234,TOX22140,Cc1cccc(NC(=S)N(C)C)c1,,valid,Cc1cccc(NC(=S)N(C)C)c1,Cc1cccc(NC(=S)N(C)C)c1,c1ccccc1,0,,missing_label,,
6235,TOX20127,Nc1cccc(N)n1,1.0,valid,Nc1cccc(N)n1,Nc1cccc(N)n1,c1ccncc1,0,,included_representative,M_64bbe7a957d5e373,train
6236,TOX20436,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,0.0,valid,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC2C1O,O=[PH]1OCC2OC(n3cnc4cncnc43)CC2O1,0,,included_representative,M_0c8c3b14e963c517,train
6237,TOX28624,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,1.0,valid,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,c1ccccc1,0,,included_representative,M_27a9a4f2ae6fd084,train
6238,TOX20438,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-],0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
6239,TOX20129,Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F,0.0,valid,Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F,Nc1nc(=O)n(C2CSC(CO)O2)cc1F,O=c1ncccn1C1CSCO1,0,,included_representative,M_c03c07f0bc7035e5,train
6240,TOX28878,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,0.0,valid,NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(NC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(NC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,O=C1CNC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)CCSSCC(C(=O)N2CCCC2)NC(=O)CN1,0,,included_representative,M_f023e3f9ec037999,calibration
6241,TOX28879,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-],0.0,valid,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O,CC12CCC3c4ccc(OC(=O)N(CCCl)CCCl)cc4CCC3C1CCC2OP(=O)(O)O,c1ccc2c(c1)CCC1C2CCC2CCCC21,0,,consistent_duplicate_collapsed,M_0936831db000e5aa,calibration
6242,TOX28874,NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1,1.0,valid,NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1,NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1,O=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(C5CCC5)cc4)nc3ccn12,0,,included_representative,M_eea01f44a6dfd851,test
6243,TOX28875,Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,0.0,valid,Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1,O=C(NC(CCN1C2CCC1CC(n1cnnc1)C2)c1ccccc1)C1CCCCC1,0,,included_representative,M_a8b7fa5920b11b45,train
6244,TOX28876,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@@H](C)[C@](C)(O)C2,0.0,valid,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@@H](C)[C@](C)(O)C2,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)(O)C2,c1ccc2c(c1)CCCCc1cc3c(cc1-2)OCO3,0,,included_representative,M_99e5abb905954996,train
6245,TOX28870,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21,0.0,valid,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21,c1ccc(Nc2ccc3[nH]cnc3c2)cc1,0,,included_representative,M_39a2d9f0b845c954,train
6246,TOX28871,O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl,1.0,valid,O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl,O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl,O=C(NOCC1CC1)c1ccccc1Nc1ccccc1,0,,included_representative,M_a98a87e836dad929,train
6247,TOX28872,CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1,0.0,valid,CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1,CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1,C1CC[NH2+]CC1,0,,included_representative,M_517f996248978d4c,calibration
6248,TOX28873,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1,,valid,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1,O=C(Nc1ccccc1)N1CCN(c2ncnc3cc(OCCCN4CCCCC4)ccc23)CC1,0,,missing_label,,
6249,TOX1382,ClC=C(Cl)Cl,,valid,ClC=C(Cl)Cl,ClC=C(Cl)Cl,__ACYCLIC__,0,,missing_label,,
6250,TOX1380,ClCC(Cl)Cl,0.0,valid,ClCC(Cl)Cl,ClCC(Cl)Cl,__ACYCLIC__,0,,included_representative,M_7de06586755516d0,train
6251,TOX1381,CC(Cl)(Cl)Cl,0.0,valid,CC(Cl)(Cl)Cl,CC(Cl)(Cl)Cl,__ACYCLIC__,0,,included_representative,M_be849a7e4890e5fe,train
6252,TOX1386,Oc1c(Cl)cc(Cl)cc1Cl,1.0,valid,Oc1c(Cl)cc(Cl)cc1Cl,Oc1c(Cl)cc(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_a1dfd6ffac4fa674,train
6253,TOX1387,CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O,,valid,CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O,CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O,c1ccccc1,0,,missing_label,,
6254,TOX1384,FC(Cl)(Cl)Cl,,valid,FC(Cl)(Cl)Cl,FC(Cl)(Cl)Cl,__ACYCLIC__,0,,missing_label,,
6255,TOX1385,O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl,1.0,valid,O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl,O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl,O=C1NC(=O)c2ccccc21,0,,included_representative,M_3b503cdb54d9d79d,test
6256,TOX1388,O=C(O)COc1cc(Cl)c(Cl)cc1Cl,,valid,O=C(O)COc1cc(Cl)c(Cl)cc1Cl,O=C(O)COc1cc(Cl)c(Cl)cc1Cl,c1ccccc1,0,,missing_label,,
6257,TOX1389,COP(=O)(OC)C(O)C(Cl)(Cl)Cl,0.0,valid,COP(=O)(OC)C(O)C(Cl)(Cl)Cl,COP(=O)(OC)C(O)C(Cl)(Cl)Cl,__ACYCLIC__,0,,included_representative,M_5862bfbe4584e587,train
6258,TOX25646,CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1.0,valid,CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,CC(=O)OCC(=O)C1(OC(C)=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,0,,included_representative,M_fa2201ce778dd4c9,test
6259,TOX6633,CN(C)C1CCCCC1,,valid,CN(C)C1CCCCC1,CN(C)C1CCCCC1,C1CCCCC1,0,,missing_label,,
6260,TOX6631,O=C(Cl)c1ccccc1,0.0,valid,O=C(Cl)c1ccccc1,O=C(Cl)c1ccccc1,c1ccccc1,0,,included_representative,M_83dfdb4fc675bd56,train
6261,TOX25649,C[C@@H](N)C(=O)O,,valid,CC(N)C(=O)O,CC(N)C(=O)O,__ACYCLIC__,0,,missing_label,,
6262,TOX17522,CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,,valid,CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,O=C1NC(=O)c2ccccc21,0,,missing_label,,
6263,TOX17523,CCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1,0.0,valid,CCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1,CCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1,c1cncnc1,0,,included_representative,M_4f0d4dc396d89e2a,test
6264,TOX17527,CCOc1ccc(NC(=O)OC(C)C)cc1OCC,0.0,valid,CCOc1ccc(NC(=O)OC(C)C)cc1OCC,CCOc1ccc(NC(=O)OC(C)C)cc1OCC,c1ccccc1,0,,included_representative,M_760bf163086334f1,train
6265,TOX1168,CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2,0.0,valid,CCCCCCCC[S+]([O-])C(C)Cc1ccc2c(c1)OCO2,CCCCCCCC[S+]([O-])C(C)Cc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,,included_representative,M_fef6949a29879647,test
6266,TOX4409,CC(=O)c1ccccn1,0.0,valid,CC(=O)c1ccccn1,CC(=O)c1ccccn1,c1ccncc1,0,,included_representative,M_3177d4030c8a1cf8,train
6267,TOX1166,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,,valid,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,c1ccc2c(c1)OCO2,0,,missing_label,,
6268,TOX1165,C1CCNCC1,0.0,valid,C1CCNCC1,C1CCNCC1,C1CCNCC1,0,,included_representative,M_daa04a326d407f10,test
6269,TOX1162,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,0.0,valid,CCC1C(=O)OC[C@@H]1Cc1cncn1C,CCC1C(=O)OCC1Cc1cncn1C,O=C1CC(Cc2cnc[nH]2)CO1,0,,included_representative,M_aa7374c011f55db8,calibration
6270,TOX1163,C[C@@H]1CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3C=CC(=O)O1)C[C@H](O)[C@H]2C(=O)O,0.0,valid,C[C@@H]1CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3C=CC(=O)O1)C[C@H](O)C2C(=O)O,CC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC3OC3C=CC(=O)O1)CC(O)C2C(=O)O,O=C1C=CC2OC2CCCC2CCCC(CC(OC3CCCCO3)C=CC=CC=CC=CCCO1)O2,0,,included_representative,M_5799b5f103f5996b,calibration
6271,TOX1160,Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl,0.0,valid,Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl,Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl,c1ccncc1,0,,included_representative,M_4e12c2773ddda5ad,train
6272,TOX2128,C=C(C)C(=O)OCCO,0.0,valid,C=C(C)C(=O)OCCO,C=C(C)C(=O)OCCO,__ACYCLIC__,0,,included_representative,M_a2b6b1172db3266a,train
6273,TOX2123,C=CC(=O)OCCO,0.0,valid,C=CC(=O)OCCO,C=CC(=O)OCCO,__ACYCLIC__,0,,included_representative,M_ae29e7c31b56198a,train
6274,TOX2121,O=P(c1ccccc1)(c1ccccc1)c1ccccc1,0.0,valid,O=P(c1ccccc1)(c1ccccc1)c1ccccc1,O=P(c1ccccc1)(c1ccccc1)c1ccccc1,O=P(c1ccccc1)(c1ccccc1)c1ccccc1,0,,included_representative,M_1f310d04b3eab3c7,calibration
6275,TOX2120,CCOP(=S)(OCC)SCSc1ccc(Cl)cc1,0.0,valid,CCOP(=S)(OCC)SCSc1ccc(Cl)cc1,CCOP(=S)(OCC)SCSc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_9aa6ed6fc7b5795c,train
6276,TOX2127,Oc1ccc(Oc2ccccc2)cc1,1.0,valid,Oc1ccc(Oc2ccccc2)cc1,Oc1ccc(Oc2ccccc2)cc1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_0d37fad7c14f4836,train
6277,TOX2124,C#CC(O)CCCCC,,valid,C#CC(O)CCCCC,C#CC(O)CCCCC,__ACYCLIC__,0,,missing_label,,
6278,TOX3835,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,1.0,valid,CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,O=C(CNC(=O)c1ccc2ccccc2n1)NC(CCN1CCC2CCCCC2C1)Cc1ccccc1,0,,included_representative,M_588b26199138c685,train
6279,TOX3833,C[Si](C)=O,,valid,C[Si](C)=O,C[Si](C)=O,__ACYCLIC__,0,,missing_label,,
6280,TOX24737,CCOc1cc([N+](=O)[O-])c(OCC)cc1N1CCOCC1,,valid,CCOc1cc([N+](=O)[O-])c(OCC)cc1N1CCOCC1,CCOc1cc([N+](=O)[O-])c(OCC)cc1N1CCOCC1,c1ccc(N2CCOCC2)cc1,0,,missing_label,,
6281,TOX24735,O=S(=O)([O-])c1cccc(S(=O)(=O)[O-])c1,0.0,valid,O=S(=O)(O)c1cccc(S(=O)(=O)O)c1,O=S(=O)(O)c1cccc(S(=O)(=O)O)c1,c1ccccc1,0,,included_representative,M_a22740e1c242c373,train
6282,TOX24734,CN(C)CCOCCN(C)CCO,0.0,valid,CN(C)CCOCCN(C)CCO,CN(C)CCOCCN(C)CCO,__ACYCLIC__,0,,included_representative,M_85fe95dbabc9e689,train
6283,TOX24733,O=C([O-])c1cccc([N+](=O)[O-])c1,0.0,valid,O=C(O)c1cccc([N+](=O)[O-])c1,O=C(O)c1cccc([N+](=O)[O-])c1,c1ccccc1,0,,consistent_duplicate_collapsed,M_e288032c12eb3149,train
6284,TOX24731,O=C1NC(=O)c2cccc3cccc1c23,1.0,valid,O=C1NC(=O)c2cccc3cccc1c23,O=C1NC(=O)c2cccc3cccc1c23,O=C1NC(=O)c2cccc3cccc1c23,0,,included_representative,M_b5610395d195521b,train
6285,TOX24738,CCOC(=O)C1=NN(c2ccccc2)C(=O)C1,,valid,CCOC(=O)c1cc(=O)n(-c2ccccc2)[nH]1,CCOC(=O)c1cc(=O)n(-c2ccccc2)[nH]1,O=c1cc[nH]n1-c1ccccc1,0,,missing_label,,
6286,TOX18808,C=C[Si]1(C)O[Si](C)(C=C)O[Si](C)(C=C)O[Si](C)(C=C)O1,0.0,valid,C=C[Si]1(C)O[Si](C)(C=C)O[Si](C)(C=C)O[Si](C)(C=C)O1,C=C[Si]1(C)O[Si](C)(C=C)O[Si](C)(C=C)O[Si](C)(C=C)O1,O1[SiH2]O[SiH2]O[SiH2]O[SiH2]1,0,,included_representative,M_165ff3171701892a,test
6287,TOX18800,CCCCOC(=O)CCC(C)=O,0.0,valid,CCCCOC(=O)CCC(C)=O,CCCCOC(=O)CCC(C)=O,__ACYCLIC__,0,,included_representative,M_b7a0d732130b3e1b,train
6288,TOX18801,c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1,0.0,valid,c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1,c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1,c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1,0,,included_representative,M_768703ced44753d2,train
6289,TOX5632,Cc1ccc(N)c([N+](=O)[O-])c1,0.0,valid,Cc1ccc(N)c([N+](=O)[O-])c1,Cc1ccc(N)c([N+](=O)[O-])c1,c1ccccc1,0,,included_representative,M_01f4860b66e6fe03,train
6290,TOX28123,ClCC=CCCl,0.0,valid,ClCC=CCCl,ClCC=CCCl,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_56176ff3048ab327,train
6291,TOX5634,Cc1ccc([N+](=O)[O-])c(N)c1,0.0,valid,Cc1ccc([N+](=O)[O-])c(N)c1,Cc1ccc([N+](=O)[O-])c(N)c1,c1ccccc1,0,,included_representative,M_9b803d2dfc1a60cd,train
6292,TOX5635,CNc1ccc([N+](=O)[O-])cc1,0.0,valid,CNc1ccc([N+](=O)[O-])cc1,CNc1ccc([N+](=O)[O-])cc1,c1ccccc1,0,,included_representative,M_4381ee0c6073ecac,train
6293,TOX399,Nc1ccc(/N=N/c2ccc(N)cc2)cc1,1.0,valid,Nc1ccc(N=Nc2ccc(N)cc2)cc1,Nc1ccc(N=Nc2ccc(N)cc2)cc1,c1ccc(N=Nc2ccccc2)cc1,0,,included_representative,M_97b6c48f2869cc24,test
6294,TOX6501,CC1=CCC2CC1C2(C)C,0.0,valid,CC1=CCC2CC1C2(C)C,CC1=CCC2CC1C2(C)C,C1=CC2CC(C1)C2,0,,consistent_duplicate_collapsed,M_52efc7a5fff94e44,test
6295,TOX390,CC(=O)NNC(C)=O,,valid,CC(=O)NNC(C)=O,CC(=O)NNC(C)=O,__ACYCLIC__,0,,missing_label,,
6296,TOX392,C=CCOC(=O)c1ccccc1C(=O)OCC=C,0.0,valid,C=CCOC(=O)c1ccccc1C(=O)OCC=C,C=CCOC(=O)c1ccccc1C(=O)OCC=C,c1ccccc1,0,,included_representative,M_0419eee655c0be9c,train
6297,TOX5983,Oc1cccc(O)c1O,1.0,valid,Oc1cccc(O)c1O,Oc1cccc(O)c1O,c1ccccc1,0,,included_representative,M_ba0648fb02396ce7,train
6298,TOX601,S=C1NCCN1,0.0,valid,S=C1NCCN1,S=C1NCCN1,S=C1NCCN1,0,,included_representative,M_18e530cf5e70ed7d,train
6299,TOX971,O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2,1.0,valid,O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2,O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2,c1ccc2c(c1)Cc1ccccc1-2,0,,included_representative,M_9616dceee5373672,test
6300,TOX31509,COC(=O)c1cc(Cl)ccc1OC,,valid,COC(=O)c1cc(Cl)ccc1OC,COC(=O)c1cc(Cl)ccc1OC,c1ccccc1,0,,missing_label,,
6301,TOX606,CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,,valid,CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,__ACYCLIC__,0,,missing_label,,
6302,TOX26545,O=c1c(-c2ccccc2)c1-c1ccccc1,1.0,valid,O=c1c(-c2ccccc2)c1-c1ccccc1,O=c1c(-c2ccccc2)c1-c1ccccc1,O=c1c(-c2ccccc2)c1-c1ccccc1,0,,included_representative,M_f28cfb56cbf2376c,test
6303,TOX26542,O=C(OCc1ccccc1)c1cccnc1,,valid,O=C(OCc1ccccc1)c1cccnc1,O=C(OCc1ccccc1)c1cccnc1,O=C(OCc1ccccc1)c1cccnc1,0,,missing_label,,
6304,TOX972,O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1,1.0,valid,O=c1[nH]c(O)cn1N=Cc1ccc([N+](=O)[O-])o1,O=c1[nH]c(O)cn1N=Cc1ccc([N+](=O)[O-])o1,O=c1[nH]ccn1N=Cc1ccco1,0,,included_representative,M_ae6114fb4b69a4db,test
6305,TOX26543,O=C(O)c1ccc[n+]([O-])c1,,valid,O=C(O)c1ccc[n+]([O-])c1,O=C(O)c1ccc[n+]([O-])c1,c1cc[nH+]cc1,0,,missing_label,,
6306,TOX26540,OC1OC[C@@H](O)[C@H](O)[C@@H]1O,0.0,valid,OC1OC[C@@H](O)[C@H](O)[C@@H]1O,OC1COC(O)C(O)C1O,C1CCOCC1,0,,included_representative,M_2d3c4bc9229ec237,calibration
6307,TOX26541,NC(=O)CCCCC1CCSS1,0.0,valid,NC(=O)CCCCC1CCSS1,NC(=O)CCCCC1CCSS1,C1CSSC1,0,,included_representative,M_e3f1cc27055df37e,test
6308,TOX6718,CCOC(=O)CC#N,0.0,valid,CCOC(=O)CC#N,CCOC(=O)CC#N,__ACYCLIC__,0,,included_representative,M_558da0ec1cced918,train
6309,TOX6714,CCCC(C)CO,0.0,valid,CCCC(C)CO,CCCC(C)CO,__ACYCLIC__,0,,included_representative,M_9021ef69faffdceb,train
6310,TOX6715,CCOC(=O)CCl,0.0,valid,CCOC(=O)CCl,CCOC(=O)CCl,__ACYCLIC__,0,,included_representative,M_0934dc7e9fe6746d,train
6311,TOX6716,COC(=O)CC(C)=O,0.0,valid,COC(=O)CC(C)=O,COC(=O)CC(C)=O,__ACYCLIC__,0,,included_representative,M_5a20271167aa3cfd,train
6312,TOX6710,COc1ccc(C)cc1,,valid,COc1ccc(C)cc1,COc1ccc(C)cc1,c1ccccc1,0,,missing_label,,
6313,TOX6711,CCc1ccc(CC)cc1,0.0,valid,CCc1ccc(CC)cc1,CCc1ccc(CC)cc1,c1ccccc1,0,,included_representative,M_64f5e1299b87dcde,train
6314,TOX6712,OCC1CCC(CO)CC1,0.0,valid,OCC1CCC(CO)CC1,OCC1CCC(CO)CC1,C1CCCCC1,0,,included_representative,M_6051cafab0dbb53c,calibration
6315,TOX6713,C=C(C)C(=O)OCCN(CC)CC,0.0,valid,C=C(C)C(=O)OCCN(CC)CC,C=C(C)C(=O)OCCN(CC)CC,__ACYCLIC__,0,,included_representative,M_54daaaf72fdf038f,train
6316,TOX26608,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,,multiple_carbon_fragments,,,,0,,missing_label,,
6317,TOX26601,O=P([O-])([O-])OC[C@@]1(O)O[C@H](COP(=O)([O-])O)[C@@H](O)[C@@H]1O,0.0,valid,O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,O=P(O)(O)OCC1OC(O)(COP(=O)(O)O)C(O)C1O,C1CCOC1,0,,included_representative,M_40159e6db0e3244c,calibration
6318,TOX26600,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1,,valid,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1,O=c1ccn2c3c(c(N4CCNCC4)ccc13)OCN2,0,,missing_label,,
6319,TOX26603,NC1CCCCC1.NC1CCCCC1.O=P(O)(O)OC[C@H](O)CO,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
6320,TOX26602,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F,0.0,valid,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,,included_representative,M_fd20d1375a3676ce,test
6321,TOX26604,CCC(=O)O.CCC(=O)O.O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
6322,TOX26607,O=S(=O)([O-])CC(S)CS,0.0,valid,O=S(=O)(O)CC(S)CS,O=S(=O)(O)CC(S)CS,__ACYCLIC__,0,,included_representative,M_0d8a4b80851549de,train
6323,TOX26606,CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,1.0,valid,CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,c1ccccc1,0,,included_representative,M_a9dcb804276ff418,train
6324,TOX4245,CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-],1.0,valid,CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-],CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_ab8f09fbaae8ac5a,train
6325,TOX4246,Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1,1.0,valid,Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1,Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_b851dba1c19f570b,train
6326,TOX4247,Clc1cc(Cl)c(Cl)c(Cl)c1Cl,0.0,valid,Clc1cc(Cl)c(Cl)c(Cl)c1Cl,Clc1cc(Cl)c(Cl)c(Cl)c1Cl,c1ccccc1,0,,included_representative,M_629c7410c9977c9f,train
6327,TOX4241,CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],,valid,CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],c1ccc(Oc2ccccc2)cc1,0,,missing_label,,
6328,TOX4242,CC(C)(C)C(O)C(Cc1ccc(Cl)cc1)n1cncn1,0.0,valid,CC(C)(C)C(O)C(Cc1ccc(Cl)cc1)n1cncn1,CC(C)(C)C(O)C(Cc1ccc(Cl)cc1)n1cncn1,c1ccc(CCn2cncn2)cc1,0,,included_representative,M_ffa807475444f0d7,test
6329,TOX25394,O=C(O)c1ccccc1OP(=O)(O)O,0.0,valid,O=C(O)c1ccccc1OP(=O)(O)O,O=C(O)c1ccccc1OP(=O)(O)O,c1ccccc1,0,,included_representative,M_7adc0e4497edf01c,train
6330,TOX25392,COc1c2c(cc3c1OCO3)CCN(C)C2,,valid,COc1c2c(cc3c1OCO3)CCN(C)C2,COc1c2c(cc3c1OCO3)CCN(C)C2,c1c2c(cc3c1OCO3)CNCC2,0,,missing_label,,
6331,TOX25393,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N,0.0,valid,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N,c1ccccc1,0,,included_representative,M_9961407734489a28,train
6332,TOX25390,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,0.0,valid,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,c1ccc(CC2CCCC2)cc1,0,,included_representative,M_8fd114637cd28cac,test
6333,TOX28880,CC(C)CC(NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCC(=O)N1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O,0.0,valid,CC(C)CC(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O,CC(C)CC(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O,O=C(CNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)NCC(=O)N1CCCC1,0,,included_representative,M_7c3e197c2795c95a,calibration
6334,TOX26465,C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1)[C@H]1C[C@H]1C1=CC(=O)CC[C@@]13C,,valid,C[C@]12CCC(=O)C=C1C1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12,CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1C1CC1C21CCC(=O)O1,O=C1C=C2C(CC1)C1CCC3C(C4CC4C34CCC(=O)O4)C1C1CC21,0,,missing_label,,
6335,TOX26464,NC(=O)OCCCc1ccccc1,0.0,valid,NC(=O)OCCCc1ccccc1,NC(=O)OCCCc1ccccc1,c1ccccc1,0,,included_representative,M_f6e4d9aafee52859,train
6336,TOX26467,C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1,,valid,C[C@@H]1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c2NC[C@H](C)C3)C(C(=O)O)C1,CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(C)CC2C(=O)O)C1,O=C(CNS(=O)(=O)c1cccc2c1NCCC2)N1CCCCC1,0,,missing_label,,
6337,TOX25391,CC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c1cc(O)cc(O)c1,,multiple_carbon_fragments,,,,0,,missing_label,,
6338,TOX26461,COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1,0.0,valid,COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1,COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1,O=C(c1ccccc1)c1ccc(OCCN2CCCCC2)cc1,0,,included_representative,M_fe9953861bd4250f,test
6339,TOX26460,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,,valid,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,CC1CC2C3CC(F)C4=CC(=O)C(Cl)=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,0,,missing_label,,
6340,TOX26463,CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1,1.0,valid,CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1,CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1,C=C1SC=CS1,0,,included_representative,M_2ecf25c672e510a0,train
6341,TOX26462,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2NC(=O)C(O)CN)OC[C@]1(C)O,0.0,valid,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2NC(=O)C(O)CN)OC[C@]1(C)O,CNC1C(O)C(OC2C(NC(=O)C(O)CN)CC(N)C(OC3OC(CN)C(O)C(O)C3O)C2O)OCC1(C)O,C1CCC(OC2CCCC(OC3CCCCO3)C2)OC1,0,,included_representative,M_e1465b6be6bbb3f8,calibration
6342,TOX10787,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,0.0,valid,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,O=C1Nc2cccnc2N(C2CC2)c2ncccc21,0,,included_representative,M_e2f95e0a6707cca1,calibration
6343,TOX28884,Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(S(=O)(=O)C(F)(F)F)cc1,0.0,valid,Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(S(=O)(=O)C(F)(F)F)cc1,Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(S(=O)(=O)C(F)(F)F)cc1,O=c1[nH]c(=O)n(-c2ccc(Oc3ccccc3)cc2)c(=O)[nH]1,0,,included_representative,M_1bedcab6ea8ae031,train
6344,TOX28555,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,0.0,valid,CCOC(=O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)O)N2C1=O,CCOC(=O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)O)N2C1=O,O=C1C(NCCCc2ccccc2)CCCN2CCCCN12,0,,included_representative,M_121c8947daf31735,calibration
6345,TOX28886,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,0.0,valid,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,c1ccccc1,0,,consistent_duplicate_collapsed,M_9b966b43664a57b3,train
6346,TOX24856,CCOC(=O)NCCC[Si](OCC)(OCC)OCC,0.0,valid,CCOC(=O)NCCC[Si](OCC)(OCC)OCC,CCOC(=O)NCCC[Si](OCC)(OCC)OCC,__ACYCLIC__,0,,included_representative,M_69f76be6033d1ceb,train
6347,TOX24857,CCO[Si](CC(C)C)(OCC)OCC,1.0,valid,CCO[Si](CC(C)C)(OCC)OCC,CCO[Si](CC(C)C)(OCC)OCC,__ACYCLIC__,0,,included_representative,M_997a2aee9687aa7a,train
6348,TOX24678,Cc1ccccc1C(OCCN(C)C)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,,multiple_carbon_fragments,,,,0,,missing_label,,
6349,TOX28558,COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1,0.0,valid,COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1,COc1cccc(C(=O)CCNC(C)C(O)c2ccccc2)c1,O=C(CCNCCc1ccccc1)c1ccccc1,0,,included_representative,M_715f55aa99f4acf3,train
6350,TOX4652,O=[N+]([O-])C(Br)(CO)CO,0.0,valid,O=[N+]([O-])C(Br)(CO)CO,O=[N+]([O-])C(Br)(CO)CO,__ACYCLIC__,0,,included_representative,M_1d1637111995fd01,train
6351,TOX4657,OCCCBr,0.0,valid,OCCCBr,OCCCBr,__ACYCLIC__,0,,included_representative,M_da6baac14f5df51f,train
6352,TOX4659,Cc1cccc(Br)c1,0.0,valid,Cc1cccc(Br)c1,Cc1cccc(Br)c1,c1ccccc1,0,,included_representative,M_8ad60727aecdbfeb,train
6353,TOX4658,BrCc1ccccc1,0.0,valid,BrCc1ccccc1,BrCc1ccccc1,c1ccccc1,0,,included_representative,M_ab5754b604fa4110,train
6354,TOX31478,CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](OC(=O)CC)[C@@H]2OC(=O)CC,,valid,CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](OC(=O)CC)[C@@H]2OC(=O)CC,CCC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C1CC(OC(=O)CC)C2OC(=O)CC,c1ccc2c(c1)CCC1C2CCC2CCCC21,0,,missing_label,,
6355,TOX31479,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1ccncc1,,valid,C[C@@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1ccncc1,CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)c1ccncc1,O=C1C=CC2C(=CCC3C2CCC2C(C(=O)COC(=O)c4ccncc4)CCC23)C1,0,,missing_label,,
6356,TOX31476,CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1,,valid,CC1=C(C(=O)O)N2C(=O)C(N)C2SC1,CC1=C(C(=O)O)N2C(=O)C(N)C2SC1,O=C1CC2SCC=CN12,0,,missing_label,,
6357,TOX31477,CC(=O)/C=C/C=C1/C2CCC(C2)C1(C)C,,valid,CC(=O)C=CC=C1C2CCC(C2)C1(C)C,CC(=O)C=CC=C1C2CCC(C2)C1(C)C,C=C1CC2CCC1C2,0,,missing_label,,
6358,TOX31474,CC1(C)OC(=O)Nc2ccc(Br)cc21,,valid,CC1(C)OC(=O)Nc2ccc(Br)cc21,CC1(C)OC(=O)Nc2ccc(Br)cc21,O=C1Nc2ccccc2CO1,0,,missing_label,,
6359,TOX31475,O=C(O)Cn1cnnn1,,valid,O=C(O)Cn1cnnn1,O=C(O)Cn1cnnn1,c1nnn[nH]1,0,,missing_label,,
6360,TOX31472,NS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCCCC1)C2=O,,valid,NS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCCCC1)C2=O,NS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCCCC1)C2=O,O=C1c2ccccc2CN1C1CCCCC1,0,,missing_label,,
6361,TOX31473,O=Cc1ccc(O)c(O)c1O,,valid,O=Cc1ccc(O)c(O)c1O,O=Cc1ccc(O)c(O)c1O,c1ccccc1,0,,missing_label,,
6362,TOX31470,CCCCCCOC(=O)/N=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1,,valid,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1,O=C(Nc1ccccn1)c1ccc2[nH]c(CNc3ccccc3)nc2c1,0,,missing_label,,
6363,TOX31471,Cc1ccc(CCn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cn1,,valid,Cc1ccc(CCn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cn1,Cc1ccc(CCn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cn1,c1cncc(CCn2c3c(c4ccccc42)CNCC3)c1,0,,missing_label,,
6364,TOX20608,C[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21,0.0,valid,C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,C[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,O=C(Cc1ccccc1)OC1CC2[NH2+]C(C1)C1OC21,0,,included_representative,M_56e17b9a5b12df48,calibration
6365,TOX21600,COP(=S)(NC(C)C)Oc1ccc(C)cc1[N+](=O)[O-],,valid,COP(=S)(NC(C)C)Oc1ccc(C)cc1[N+](=O)[O-],COP(=S)(NC(C)C)Oc1ccc(C)cc1[N+](=O)[O-],c1ccccc1,0,,missing_label,,
6366,TOX21604,CCCCCOC(=O)CCC,,valid,CCCCCOC(=O)CCC,CCCCCOC(=O)CCC,__ACYCLIC__,0,,missing_label,,
6367,TOX21607,c1cncc([C@@H]2CCCCN2)c1,0.0,valid,c1cncc([C@@H]2CCCCN2)c1,c1cncc(C2CCCCN2)c1,c1cncc(C2CCCCN2)c1,0,,included_representative,M_be21777290c41b8a,calibration
6368,TOX21951,CCOC(=O)C(Br)c1ccccc1,0.0,valid,CCOC(=O)C(Br)c1ccccc1,CCOC(=O)C(Br)c1ccccc1,c1ccccc1,0,,included_representative,M_dbefc2d9d69d9f3a,train
6369,TOX21954,CCCCCC(=O)CC,0.0,valid,CCCCCC(=O)CC,CCCCCC(=O)CC,__ACYCLIC__,0,,included_representative,M_32b21ddf78eaabb1,train
6370,TOX21955,CCN(CCO)CCO,,valid,CCN(CCO)CCO,CCN(CCO)CCO,__ACYCLIC__,0,,missing_label,,
6371,TOX24124,COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,0.0,valid,COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,O=C1CC(c2cccc(OC3CCCC3)c2)CN1,0,,included_representative,M_16b36b2a038547f7,train
6372,TOX21957,CCOC(OCC)OCC,0.0,valid,CCOC(OCC)OCC,CCOC(OCC)OCC,__ACYCLIC__,0,,included_representative,M_86b09f2d9f31a6f8,train
6373,TOX21959,CCOC(=O)C(F)(F)F,0.0,valid,CCOC(=O)C(F)(F)F,CCOC(=O)C(F)(F)F,__ACYCLIC__,0,,included_representative,M_228c2214af113303,train
6374,TOX27236,C=C[C@@H](C)CCC=C(C)C,0.0,valid,C=C[C@@H](C)CCC=C(C)C,C=CC(C)CCC=C(C)C,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_4751f4ad5e979621,train
6375,TOX26895,NC1=NC(=O)N2CC12,0.0,valid,N=C1NC(=O)N2CC12,N=C1NC(=O)N2CC12,N=C1NC(=O)N2CC12,0,,included_representative,M_6f51cd1f88a056f6,test
6376,TOX24660,SCCSCCS,0.0,valid,SCCSCCS,SCCSCCS,__ACYCLIC__,0,,included_representative,M_6c15fb53b84b7216,train
6377,TOX31271,Cc1cccc(C)c1NC(=O)c1ccc(N)cc1,,valid,Cc1cccc(C)c1NC(=O)c1ccc(N)cc1,Cc1cccc(C)c1NC(=O)c1ccc(N)cc1,O=C(Nc1ccccc1)c1ccccc1,0,,missing_label,,
6378,TOX28607,CCCCNC(C)(C)[PH](=O)O,0.0,valid,CCCCNC(C)(C)[PH](=O)O,CCCCNC(C)(C)[PH](=O)O,__ACYCLIC__,0,,included_representative,M_31a7e8df444b1448,train
6379,TOX28606,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,0.0,valid,NC(Cc1cc(I)c(O)c(I)c1)C(=O)O,NC(Cc1cc(I)c(O)c(I)c1)C(=O)O,c1ccccc1,0,,included_representative,M_a7cc6e9ec41653f1,train
6380,TOX28605,CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1,0.0,valid,CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1,CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCC2(CCCO2)CC1N1CCCC1,O=C(Cc1ccccc1)NC1CCC2(CCCO2)CC1N1CCCC1,0,,included_representative,M_9d58f5024f11f1db,calibration
6381,TOX28603,CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1,0.0,valid,CCC[C@@H]1CC(C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1,CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(OP(=O)(O)O)C(O)C2O)N(C)C1,O=C(NCC1CCCCO1)C1CCCN1,0,,included_representative,M_0aa5e0d40e0e5847,test
6382,TOX28602,O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1,0.0,valid,O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1,O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1,O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1,0,,included_representative,M_73a46b7a17b38e8b,calibration
6383,TOX24380,O=C(C(=O)c1ccccc1)c1ccccc1,,valid,O=C(C(=O)c1ccccc1)c1ccccc1,O=C(C(=O)c1ccccc1)c1ccccc1,O=C(C(=O)c1ccccc1)c1ccccc1,0,,missing_label,,
6384,TOX28600,N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1,0.0,valid,N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1,N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1,c1ccc(OCCCOc2ccccc2)cc1,0,,included_representative,M_f7b93c359de1fd25,calibration
6385,TOX26890,CC(=C(CCO)SSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,0.0,valid,CC(=C(CCO)SSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,CC(=C(CCO)SSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,C(=CSSC=CNCc1cncnc1)NCc1cncnc1,0,,included_representative,M_55521108f34bde84,calibration
6386,TOX1599,CCCCCCC#N,0.0,valid,CCCCCCC#N,CCCCCCC#N,__ACYCLIC__,0,,included_representative,M_2a7a540945215c47,train
6387,TOX1598,O=C(O)CCCCCC(=O)O,0.0,valid,O=C(O)CCCCCC(=O)O,O=C(O)CCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_8914e5cd3b3d9f95,train
6388,TOX9364,COc1ccc(Nc2ccccc2)c(C)c1,1.0,valid,COc1ccc(Nc2ccccc2)c(C)c1,COc1ccc(Nc2ccccc2)c(C)c1,c1ccc(Nc2ccccc2)cc1,0,,included_representative,M_5a8e0694b8f904a6,calibration
6389,TOX26892,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,1.0,valid,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,CCCC(=O)OCC(OC(=O)CCC)C(OC(=O)CCC)C(Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,O=c1nc2[nH]c3ccccc3nc-2c(=O)[nH]1,0,,included_representative,M_d28e74b30ca5da9d,train
6390,TOX9362,CCO[Si](CCCSSSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC,,valid,CCO[Si](CCCSSSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC,CCO[Si](CCCSSSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC,__ACYCLIC__,0,,missing_label,,
6391,TOX9369,C=COC(=O)C(C)(CC)CCC(C)C,0.0,valid,C=COC(=O)C(C)(CC)CCC(C)C,C=COC(=O)C(C)(CC)CCC(C)C,__ACYCLIC__,0,,included_representative,M_243c711dbe491331,train
6392,TOX2715,CC(CC1c2ccccc2CCc2ccccc21)CN(C)C,,valid,CC(CC1c2ccccc2CCc2ccccc21)CN(C)C,CC(CC1c2ccccc2CCc2ccccc21)CN(C)C,c1ccc2c(c1)CCc1ccccc1C2,0,,missing_label,,
6393,TOX2718,CCCC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21,0.0,valid,CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,CCCC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,O=C(Cc1ccccc1)OC1CC2[NH2+]C(C1)C1OC21,0,,included_representative,M_c4fc505810e5b2aa,calibration
6394,TOX2719,C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,,valid,C=CCN1CC(C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,C=CCN1CC(C(=O)N(CCCN(C)C)C(=O)NCC)CC2c3cccc4[nH]cc(c34)CC21,c1cc2c3c(c[nH]c3c1)CC1NCCCC21,0,,missing_label,,
6395,TOX24662,CCCCCCCCSCC,0.0,valid,CCCCCCCCSCC,CCCCCCCCSCC,__ACYCLIC__,0,,included_representative,M_1f7179bff6567374,train
6396,TOX28956,O=S(O)CO[Na],0.0,valid,O=S(O)CO,O=S(O)CO,__ACYCLIC__,1,,consistent_duplicate_collapsed,M_cd59874f292973b7,train
6397,TOX24986,C=COCCOCCOCCOC=C,0.0,valid,C=COCCOCCOCCOC=C,C=COCCOCCOCCOC=C,__ACYCLIC__,0,,included_representative,M_9194e1ad6831ebe3,train
6398,TOX1621,CCC(C)C(=O)O,0.0,valid,CCC(C)C(=O)O,CCC(C)C(=O)O,__ACYCLIC__,0,,included_representative,M_f0ed37ede5e707d5,train
6399,TOX1620,CC(C)CC#N,0.0,valid,CC(C)CC#N,CC(C)CC#N,__ACYCLIC__,0,,included_representative,M_9a30d357ec65e8c4,train
6400,TOX1627,Cc1ccc(C(=O)O)o1,0.0,valid,Cc1ccc(C(=O)O)o1,Cc1ccc(C(=O)O)o1,c1ccoc1,0,,included_representative,M_26a1a02ae8a13b36,calibration
6401,TOX1626,CC(C)c1ccc(CO)cc1,0.0,valid,CC(C)c1ccc(CO)cc1,CC(C)c1ccc(CO)cc1,c1ccccc1,0,,included_representative,M_a3a7614d95e272e5,train
6402,TOX1629,CC(=O)CCC=C(C)C,0.0,valid,CC(=O)CCC=C(C)C,CC(=O)CCC=C(C)C,__ACYCLIC__,0,,included_representative,M_6090a68e3825d129,train
6403,TOX28953,CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1,0.0,valid,CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1,CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1,c1ccccc1,0,,included_representative,M_f47f7740868eb234,train
6404,TOX28952,Nc1ncnc(Nc2ccc(Cl)cc2)n1,0.0,valid,Nc1ncnc(Nc2ccc(Cl)cc2)n1,Nc1ncnc(Nc2ccc(Cl)cc2)n1,c1ccc(Nc2ncncn2)cc1,0,,included_representative,M_aba07cebf5a3ac67,test
6405,TOX25653,CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1,0.0,valid,CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1,CN(C)CCCSc1ccccc1NC(=O)C=Cc1ccccc1,O=C(C=Cc1ccccc1)Nc1ccccc1,0,,included_representative,M_28c4a6fd8dd5b41d,calibration
6406,TOX25652,CC(C)NCC(O)c1ccc(N)c(C#N)c1,0.0,valid,CC(C)NCC(O)c1ccc(N)c(C#N)c1,CC(C)NCC(O)c1ccc(N)c(C#N)c1,c1ccccc1,0,,included_representative,M_911e48552750e5c9,train
6407,TOX25651,CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21,0.0,valid,CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21,CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21,O=C1COc2c(cccc2C(=O)NC2CN3CCC2CC3)N1,0,,included_representative,M_4ee1fe374b710c8d,train
6408,TOX6488,C=C1C2CCC(C2)C1(C)C,0.0,valid,C=C1C2CCC(C2)C1(C)C,C=C1C2CCC(C2)C1(C)C,C=C1CC2CCC1C2,0,,included_representative,M_1148a0939d018589,train
6409,TOX25656,CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,,valid,CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,c1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1,0,,missing_label,,
6410,TOX25655,O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O,0.0,valid,O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O,O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O,O=C1NC(=O)c2cccc3cccc1c23,0,,included_representative,M_70d8d7cb0a3f009e,train
6411,TOX25654,NP(N)(=O)NC(=O)c1ccc(F)cc1,0.0,valid,NP(N)(=O)NC(=O)c1ccc(F)cc1,NP(N)(=O)NC(=O)c1ccc(F)cc1,c1ccccc1,0,,included_representative,M_2e777941f0ee0b59,train
6412,TOX25659,Clc1cccc(SC2CCNCC2)n1,0.0,valid,Clc1cccc(SC2CCNCC2)n1,Clc1cccc(SC2CCNCC2)n1,c1ccc(SC2CCNCC2)nc1,0,,included_representative,M_c727a86de97c8788,calibration
6413,TOX25658,CC(=O)OC1CN2CCC1CC2,,valid,CC(=O)OC1CN2CCC1CC2,CC(=O)OC1CN2CCC1CC2,C1CN2CCC1CC2,0,,missing_label,,
6414,TOX5299,CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,,valid,CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,C=C(c1ccccc1)c1ccccc1,0,,missing_label,,
6415,TOX5295,CCCC=C(C=O)CC,0.0,valid,CCCC=C(C=O)CC,CCCC=C(C=O)CC,__ACYCLIC__,0,,included_representative,M_f098e5c0da3fe925,train
6416,TOX5297,C=CC(=O)OCC(CC)CCCC,0.0,valid,C=CC(=O)OCC(CC)CCCC,C=CC(=O)OCC(CC)CCCC,__ACYCLIC__,0,,included_representative,M_3432a36211fe29df,train
6417,TOX5291,CCCCC(C=O)CC,0.0,valid,CCCCC(C=O)CC,CCCCC(C=O)CC,__ACYCLIC__,0,,included_representative,M_da751c8ddc983902,train
6418,TOX5292,CCCC(O)C(CC)CO,0.0,valid,CCCC(O)C(CC)CO,CCCC(O)C(CC)CO,__ACYCLIC__,0,,included_representative,M_ef3ae2d5fc4c0b97,train
6419,TOX5293,CCCCC(CC)C(=O)O,0.0,valid,CCCCC(CC)C(=O)O,CCCCC(CC)C(=O)O,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_a5d999932529d58e,train
6420,TOX948,O=[N+]([O-])c1ccc(-c2nnc(O)o2)o1,,valid,O=c1[nH]nc(-c2ccc([N+](=O)[O-])o2)o1,O=c1[nH]nc(-c2ccc([N+](=O)[O-])o2)o1,O=c1[nH]nc(-c2ccco2)o1,0,,missing_label,,
6421,TOX18321,O=C(O)c1cccc(Oc2ccccc2)c1,0.0,valid,O=C(O)c1cccc(Oc2ccccc2)c1,O=C(O)c1cccc(Oc2ccccc2)c1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_d756ed7df9f0c30b,train
6422,TOX943,COc1ccc([N+](=O)[O-])cc1N,0.0,valid,COc1ccc([N+](=O)[O-])cc1N,COc1ccc([N+](=O)[O-])cc1N,c1ccccc1,0,,included_representative,M_7326abd763669047,train
6423,TOX944,NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,1.0,valid,NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,NC(=O)NN=Cc1ccc([N+](=O)[O-])o1,c1ccoc1,0,,included_representative,M_42d6375e12a68115,calibration
6424,TOX946,CC(=O)OC(OC(C)=O)c1ccc([N+](=O)[O-])o1,,valid,CC(=O)OC(OC(C)=O)c1ccc([N+](=O)[O-])o1,CC(=O)OC(OC(C)=O)c1ccc([N+](=O)[O-])o1,c1ccoc1,0,,missing_label,,
6425,TOX25389,O=C(O)Cc1ccc(-c2ccccc2)cc1,0.0,valid,O=C(O)Cc1ccc(-c2ccccc2)cc1,O=C(O)Cc1ccc(-c2ccccc2)cc1,c1ccc(-c2ccccc2)cc1,0,,included_representative,M_c505a924ac111973,train
6426,TOX25388,NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)cc1,0.0,valid,NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)C(NC(=O)Cc4cccs4)[C@H]3SC2)cc1,NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)C(NC(=O)Cc4cccs4)C3SC2)cc1,O=C(Cc1cccs1)NC1C(=O)N2C=C(C[n+]3ccccc3)CSC12,0,,included_representative,M_c032c570a3384f10,train
6427,TOX12547,CCOc1nc(C(Cl)(Cl)Cl)ns1,0.0,valid,CCOc1nc(C(Cl)(Cl)Cl)ns1,CCOc1nc(C(Cl)(Cl)Cl)ns1,c1ncsn1,0,,included_representative,M_af4bad4640428512,test
6428,TOX25380,O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1,0.0,valid,O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1,O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1,O=C1OC(CN2CCOCC2)CN1N=Cc1ccco1,0,,included_representative,M_d7a50fc5c118718c,train
6429,TOX25383,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,0.0,valid,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,c1ccccc1,0,,included_representative,M_0d6ce1a2b32890af,train
6430,TOX25382,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,0.0,valid,C=C1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12,C=C1c2ccccc2C(=O)C2C(=O)C3C(=O)CC(=O)CC3CC12,0,,included_representative,M_9fc03f90818d0c21,calibration
6431,TOX25385,CC(=O)N[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O,0.0,valid,CC(=O)NC(CC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O,CC(=O)NC(CC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O,__ACYCLIC__,0,,included_representative,M_6a51ae81e08146ad,train
6432,TOX25384,C[N+]1([O-])[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2,0.0,valid,C[N+]1([O-])[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2,C[N+]1([O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,O=C(Cc1ccccc1)OC1CC2CCC(C1)[NH2+]2,0,,included_representative,M_36c5701f15b74992,test
6433,TOX25386,C[C@H]1CCC[C@@H](C)N1,0.0,valid,C[C@@H]1CCC[C@H](C)N1,CC1CCCC(C)N1,C1CCNCC1,0,,included_representative,M_8f082f453671e413,test
6434,TOX16435,CCCCCCCCN1CCCC1=O,0.0,valid,CCCCCCCCN1CCCC1=O,CCCCCCCCN1CCCC1=O,O=C1CCCN1,0,,included_representative,M_de524d3432b37a39,test
6435,TOX25474,COC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0.0,valid,COC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,COC(=O)C1(C)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3C(O)CC21C,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_3102ab320ef3a99f,train
6436,TOX25472,COc1ccc2cc(CCC(C)=O)ccc2c1,0.0,valid,COc1ccc2cc(CCC(C)=O)ccc2c1,COc1ccc2cc(CCC(C)=O)ccc2c1,c1ccc2ccccc2c1,0,,included_representative,M_d659260a56b713ce,test
6437,TOX16438,Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1,0.0,valid,Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1,Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1,c1ccc(-n2nc3ccccc3n2)cc1,0,,included_representative,M_5da5f84cdc69d82b,calibration
6438,TOX25479,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](OC3OC(CN)=CCC3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](OC3OC(CN)=CCC3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
6439,TOX25478,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2,0.0,valid,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2,O=C1CCc2ccccc2N1,0,,included_representative,M_d75bac1024d88c90,test
6440,TOX7281,O=C(O)c1cc2ccccc2nc1C(=O)O,,valid,O=C(O)c1cc2ccccc2nc1C(=O)O,O=C(O)c1cc2ccccc2nc1C(=O)O,c1ccc2ncccc2c1,0,,missing_label,,
6441,TOX7280,CCCCCCCCCCCCCCCCCC#N,0.0,valid,CCCCCCCCCCCCCCCCCC#N,CCCCCCCCCCCCCCCCCC#N,__ACYCLIC__,0,,included_representative,M_11c300896ee150fb,train
6442,TOX491,CN(C)c1ccc(N=Nc2ccccc2)cc1,,valid,CN(C)c1ccc(N=Nc2ccccc2)cc1,CN(C)c1ccc(N=Nc2ccccc2)cc1,c1ccc(N=Nc2ccccc2)cc1,0,,missing_label,,
6443,TOX497,Cc1ncc([N+](=O)[O-])n1C,0.0,valid,Cc1ncc([N+](=O)[O-])n1C,Cc1ncc([N+](=O)[O-])n1C,c1c[nH]cn1,0,,included_representative,M_604222919e639010,test
6444,TOX494,COP(C)(=O)OC,0.0,valid,COP(C)(=O)OC,COP(C)(=O)OC,__ACYCLIC__,0,,included_representative,M_f81dce1660e68589,train
6445,TOX7288,C/C=C(C)/C=C/C=C(C)C,0.0,valid,C/C=C(C)/C=C/C=C(C)C,CC=C(C)C=CC=C(C)C,__ACYCLIC__,0,,included_representative,M_1ef3d2d99da64b95,train
6446,TOX498,COC(=O)c1ccc(C(=O)OC)cc1,0.0,valid,COC(=O)c1ccc(C(=O)OC)cc1,COC(=O)c1ccc(C(=O)OC)cc1,c1ccccc1,0,,included_representative,M_62e4b59640266b1b,train
6447,TOX499,CC(=O)N(C)C,0.0,valid,CC(=O)N(C)C,CC(=O)N(C)C,__ACYCLIC__,0,,included_representative,M_c67b7b2d299cd279,train
6448,TOX3990,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,0.0,valid,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,c1ncncn1,0,,included_representative,M_42d675b06e0f7818,train
6449,TOX3997,CC1(C)[C@H](/C=C(\Cl)C(F)(F)F)[C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1,1.0,valid,CC1(C)C(C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@H]1/C=C(\Cl)C(F)(F)F,CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1,0,,consistent_duplicate_collapsed,M_8c6ec5f1da4ce648,train
6450,TOX3999,Nc1nc(N)nc(NC2CC2)n1,0.0,valid,Nc1nc(N)nc(NC2CC2)n1,Nc1nc(N)nc(NC2CC2)n1,c1ncnc(NC2CC2)n1,0,,included_representative,M_50c46df7dd427a73,calibration
6451,TOX3998,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,0.0,valid,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1,0,,included_representative,M_863ed85558a58226,train
6452,TOX3442,NC(=O)NC(=O)Cc1ccccc1,0.0,valid,NC(=O)NC(=O)Cc1ccccc1,NC(=O)NC(=O)Cc1ccccc1,c1ccccc1,0,,included_representative,M_568f8cbac7607fcb,train
6453,TOX3441,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,,valid,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1,0,,missing_label,,
6454,TOX3440,CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC,0.0,valid,CCCC(NC(C)C(=O)N1C(C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC,CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC,C1CCC2NCCC2C1,0,,included_representative,M_e83e2c0fb9bba16a,calibration
6455,TOX21698,CNC(=O)O/N=C(\C)C(C)S(C)(=O)=O,,valid,CNC(=O)O/N=C(\C)C(C)S(C)(=O)=O,CNC(=O)ON=C(C)C(C)S(C)(=O)=O,__ACYCLIC__,0,,missing_label,,
6456,TOX1979,CC(=O)CC(C)=O,0.0,valid,CC(=O)CC(C)=O,CC(=O)CC(C)=O,__ACYCLIC__,0,,included_representative,M_f992fc62b91bfd6c,train
6457,TOX1464,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2],1.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
6458,TOX1971,O=[N+]([O-])c1cccc(Cl)c1,0.0,valid,O=[N+]([O-])c1cccc(Cl)c1,O=[N+]([O-])c1cccc(Cl)c1,c1ccccc1,0,,included_representative,M_259cfaddc711e271,train
6459,TOX1975,c1ccc(Nc2ccccc2)cc1,1.0,valid,c1ccc(Nc2ccccc2)cc1,c1ccc(Nc2ccccc2)cc1,c1ccc(Nc2ccccc2)cc1,0,,included_representative,M_66594b79d38dcf0e,calibration
6460,TOX1974,CC(C)c1ccc(C=O)cc1,0.0,valid,CC(C)c1ccc(C=O)cc1,CC(C)c1ccc(C=O)cc1,c1ccccc1,0,,included_representative,M_0ce5e36dc18913fa,train
6461,TOX1977,CCc1ccc(O)cc1,0.0,valid,CCc1ccc(O)cc1,CCc1ccc(O)cc1,c1ccccc1,0,,included_representative,M_d35cce149b356219,train
6462,TOX1462,CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2],1.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
6463,TOX7759,CC(C)C(C)(N)C#N,,valid,CC(C)C(C)(N)C#N,CC(C)C(C)(N)C#N,__ACYCLIC__,0,,missing_label,,
6464,TOX1460,C[C@H]1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1,1.0,valid,C[C@H]1CCCC(=O)CCC=CCc2cc(O)cc(O)c2C(=O)O1,CC1CCCC(=O)CCC=CCc2cc(O)cc(O)c2C(=O)O1,O=C1CCC=CCc2ccccc2C(=O)OCCCC1,0,,included_representative,M_1f4b9c0d4d914b52,train
6465,TOX7756,OCc1cccc(Oc2ccccc2)c1,1.0,valid,OCc1cccc(Oc2ccccc2)c1,OCc1cccc(Oc2ccccc2)c1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_4f25fc6d47a54c50,train
6466,TOX3198,CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,1.0,valid,CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O,O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1,0,,included_representative,M_b40ea5c5ad243d80,train
6467,TOX3669,Clc1ccccc1CN1CCc2sccc2C1,,valid,Clc1ccccc1CN1CCc2sccc2C1,Clc1ccccc1CN1CCc2sccc2C1,c1ccc(CN2CCc3sccc3C2)cc1,0,,missing_label,,
6468,TOX25859,CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1,,valid,CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1,CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1,c1ccc(CC2CCCCC2)cc1,0,,missing_label,,
6469,TOX3190,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,0.0,valid,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,O=C1Cc2ccccc2C(=C2CCNCC2)c2ccsc21,0,,included_representative,M_12a220cc064a52ab,train
6470,TOX3661,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,0.0,valid,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,,included_representative,M_26a5efe82d9377b2,test
6471,TOX3660,CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1,,valid,CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1,CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,,missing_label,,
6472,TOX3667,C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)C1=C(CC(=O)CC1)C[C@H]3C,0.0,valid,C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)C=C4CC(=O)CCC4[C@H]3CC[C@@]21C,C#CC1(O)CCC2C3C(C)C=C4CC(=O)CCC4C3CCC21C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_5175acd0758038c5,train
6473,TOX3194,Nc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1,0.0,valid,Nc1ccn([C@H]2CS[C@@H](CO)O2)c(=O)n1,Nc1ccn(C2CSC(CO)O2)c(=O)n1,O=c1ncccn1C1CSCO1,0,,included_representative,M_37930f5d2eb63359,train
6474,TOX3665,CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1,,valid,CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1,CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1,O=C(c1ccccc1)c1cccs1,0,,missing_label,,
6475,TOX3196,CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](OC4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,1.0,valid,CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](OC4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O,O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1,0,,included_representative,M_d25ad7343308c234,train
6476,TOX236,CC(O)C(=O)[O-].CC(O)C(=O)[O-],0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
6477,TOX235,[Ca+2].[Cl-].[Cl-],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
6478,TOX232,Cn1c(=O)c2c(ncn2C)n(C)c1=O,0.0,valid,Cn1c(=O)c2c(ncn2C)n(C)c1=O,Cn1c(=O)c2c(ncn2C)n(C)c1=O,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,0,,included_representative,M_693364cb16a9ea2d,train
6479,TOX233,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C,0.0,valid,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C,C=C1CCCCC1=CC=C1CCCC2CCCC12,0,,included_representative,M_e73255393340ee62,calibration
6480,TOX7636,CCC(C)OC(C)CC,0.0,valid,CCC(C)OC(C)CC,CCC(C)OC(C)CC,__ACYCLIC__,0,,included_representative,M_19c9cdbf9707fd3c,train
6481,TOX231,O=C(O)C=Cc1ccc(O)c(O)c1,0.0,valid,O=C(O)C=Cc1ccc(O)c(O)c1,O=C(O)C=Cc1ccc(O)c(O)c1,c1ccccc1,0,,included_representative,M_25f875e0bc8d5ff1,train
6482,TOX7639,CCCOCCOCCO,0.0,valid,CCCOCCOCCO,CCCOCCOCCO,__ACYCLIC__,0,,included_representative,M_57c7553b3cf38bc8,train
6483,TOX238,CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1,0.0,valid,CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1,CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1,O=C(Oc1ccccc1)c1ccccc1,0,,included_representative,M_3d489acbc0acf6e2,test
6484,TOX239,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,1.0,valid,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,O=C(OCOC(=O)c1cccc2ncn(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12)OC1CCCCC1,0,,included_representative,M_85fe8ad0b21fc17b,test
6485,TOX9254,CC(CC(=O)O)CC(C)(C)C,,valid,CC(CC(=O)O)CC(C)(C)C,CC(CC(=O)O)CC(C)(C)C,__ACYCLIC__,0,,missing_label,,
6486,TOX7585,c1cc(N(CC2CO2)CC2CO2)ccc1OCC1CO1,0.0,valid,c1cc(N(CC2CO2)CC2CO2)ccc1OCC1CO1,c1cc(N(CC2CO2)CC2CO2)ccc1OCC1CO1,c1cc(N(CC2CO2)CC2CO2)ccc1OCC1CO1,0,,included_representative,M_ea5640862740f8cf,test
6487,TOX21389,CC(=O)c1ccc2ccccc2c1,0.0,valid,CC(=O)c1ccc2ccccc2c1,CC(=O)c1ccc2ccccc2c1,c1ccc2ccccc2c1,0,,included_representative,M_53c3af7e6a3e6e8e,test
6488,TOX21388,C=C(C)C(=O)OCCOC(=O)CC(C)=O,0.0,valid,C=C(C)C(=O)OCCOC(=O)CC(C)=O,C=C(C)C(=O)OCCOC(=O)CC(C)=O,__ACYCLIC__,0,,included_representative,M_159e130898ae0592,train
6489,TOX9255,COC(=O)[C@H]1CC[C@H](C(=O)OC)CC1,0.0,valid,COC(=O)C1CCC(C(=O)OC)CC1,COC(=O)C1CCC(C(=O)OC)CC1,C1CCCCC1,0,,consistent_duplicate_collapsed,M_08c538d69176a05a,calibration
6490,TOX29150,CCOC(=O)C(C)(C)C,0.0,valid,CCOC(=O)C(C)(C)C,CCOC(=O)C(C)(C)C,__ACYCLIC__,0,,included_representative,M_af4601e3cc14c7af,train
6491,TOX29151,O=C/C=C/c1ccco1,0.0,valid,O=C/C=C/c1ccco1,O=CC=Cc1ccco1,c1ccoc1,0,,included_representative,M_6cb1856ca8a529b5,calibration
6492,TOX29153,CCCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,,multiple_carbon_fragments,,,,0,,missing_label,,
6493,TOX29154,CCCCCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,,multiple_carbon_fragments,,,,0,,missing_label,,
6494,TOX7580,CCCCCCCCCCCCCCCCCl,0.0,valid,CCCCCCCCCCCCCCCCCl,CCCCCCCCCCCCCCCCCl,__ACYCLIC__,0,,included_representative,M_d053f17a422370b6,train
6495,TOX29157,CCCCCCCCCI,0.0,valid,CCCCCCCCCI,CCCCCCCCCI,__ACYCLIC__,0,,included_representative,M_9299eb0161fc3683,train
6496,TOX29158,CCCCCCCCCCCCI,0.0,valid,CCCCCCCCCCCCI,CCCCCCCCCCCCI,__ACYCLIC__,0,,included_representative,M_f1244a62e080d0f2,train
6497,TOX29159,CN(C)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1,0.0,valid,CN(C)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1,CN(C)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1,C(=Cc1ccccc1)c1ccccc1,0,,included_representative,M_e2943ea916c3f7bf,train
6498,TOX9251,COC(=O)/C=C\C(=O)O,0.0,valid,COC(=O)/C=C\C(=O)O,COC(=O)C=CC(=O)O,__ACYCLIC__,0,,included_representative,M_cdea77d5b5b39d1b,train
6499,TOX15272,CC(C)c1ccc2cc(C(C)C)ccc2c1,0.0,valid,CC(C)c1ccc2cc(C(C)C)ccc2c1,CC(C)c1ccc2cc(C(C)C)ccc2c1,c1ccc2ccccc2c1,0,,included_representative,M_e09df78773d47ba5,test
6500,TOX18696,CCOC(=O)c1ccccc1,0.0,valid,CCOC(=O)c1ccccc1,CCOC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_e1010efe413a2631,train
6501,TOX5453,CC(=O)OCCC(C)C,0.0,valid,CC(=O)OCCC(C)C,CC(=O)OCCC(C)C,__ACYCLIC__,0,,included_representative,M_f88f7d9fa3a03a04,train
6502,TOX5454,CC(C)CCOC(=O)C=Cc1ccccc1,0.0,valid,CC(C)CCOC(=O)C=Cc1ccccc1,CC(C)CCOC(=O)C=Cc1ccccc1,c1ccccc1,0,,included_representative,M_d9465fc9ed360215,train
6503,TOX5903,O=c1[nH]ncc2ccccc12,0.0,valid,O=c1[nH]ncc2ccccc12,O=c1[nH]ncc2ccccc12,O=c1[nH]ncc2ccccc12,0,,included_representative,M_7f2ea77efd3ee6b1,test
6504,TOX6902,CCCCCCCCCCCCCCCCCC[N+](C)(C)C,,valid,CCCCCCCCCCCCCCCCCC[N+](C)(C)C,CCCCCCCCCCCCCCCCCC[N+](C)(C)C,__ACYCLIC__,0,,missing_label,,
6505,TOX6905,CCOCCOCCOC(C)=O,0.0,valid,CCOCCOCCOC(C)=O,CCOCCOCCOC(C)=O,__ACYCLIC__,0,,included_representative,M_a0c94dafb5acf9de,train
6506,TOX6904,CCCCOCCOC(C)=O,0.0,valid,CCCCOCCOC(C)=O,CCCCOCCOC(C)=O,__ACYCLIC__,0,,included_representative,M_2d4115dea9f2bc86,train
6507,TOX6906,CCCCCCCCCCCCN(C)C,0.0,valid,CCCCCCCCCCCCN(C)C,CCCCCCCCCCCCN(C)C,__ACYCLIC__,0,,included_representative,M_ca7b1160fe94b4dd,train
6508,TOX6908,CCCCCCOCCO,0.0,valid,CCCCCCOCCO,CCCCCCOCCO,__ACYCLIC__,0,,included_representative,M_76d70a82b0a2c41a,train
6509,TOX9170,CC(=O)C=C(C)C,0.0,valid,CC(=O)C=C(C)C,CC(=O)C=C(C)C,__ACYCLIC__,0,,included_representative,M_72a186dd058b1f78,train
6510,TOX26814,CN1c2c(O)nc(N)nc2NCC1CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1,,valid,CN1c2c([nH]c(N)nc2=O)NCC1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,CN1c2c([nH]c(N)nc2=O)NCC1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,O=c1nc[nH]c2c1NC(CNc1ccccc1)CN2,0,,missing_label,,
6511,TOX26815,CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO,0.0,valid,CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO,CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO,__ACYCLIC__,0,,included_representative,M_f9d23da6ff7e7349,train
6512,TOX26816,CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,0.0,valid,CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,__ACYCLIC__,0,,included_representative,M_691e7de8d6216c8d,train
6513,TOX26817,Clc1cccc(C(c2ccc3nc[nH]c3c2)n2ccnc2)c1,,valid,Clc1cccc(C(c2ccc3[nH]cnc3c2)n2ccnc2)c1,Clc1cccc(C(c2ccc3[nH]cnc3c2)n2ccnc2)c1,c1ccc(C(c2ccc3[nH]cnc3c2)n2ccnc2)cc1,0,,missing_label,,
6514,TOX26810,Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1,0.0,valid,Cc1ccc2[nH]c(N)nc(=O)c2c1Sc1ccncc1,Cc1ccc2[nH]c(N)nc(=O)c2c1Sc1ccncc1,O=c1nc[nH]c2cccc(Sc3ccncc3)c12,0,,included_representative,M_eb28edbb8c5da4ff,calibration
6515,TOX26812,CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1c(F)c(F)cc(F)c1F,1.0,valid,CC1(C)C(C(=O)OCc2c(F)c(F)cc(F)c2F)[C@H]1C=C(Cl)Cl,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1c(F)c(F)cc(F)c1F,O=C(OCc1ccccc1)C1CC1,0,,included_representative,M_53ea7fa12e9c3724,test
6516,TOX26813,N=C(NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1,0.0,valid,N=C(NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1,N=C(NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1,N=C(NN=Cc1ccccc1)NN=Cc1ccccc1,0,,included_representative,M_209775b5ce424948,test
6517,TOX26818,CCCCC(O)c1ccccc1,0.0,valid,CCCCC(O)c1ccccc1,CCCCC(O)c1ccccc1,c1ccccc1,0,,included_representative,M_8a9e9390e58c1c1d,train
6518,TOX26819,CCN(CC)CCOC[C@H]1O[C@@H](O)[C@H](OCCN(CC)CC)[C@@H](O)[C@@H]1O,0.0,valid,CCN(CC)CCOC[C@H]1O[C@@H](O)[C@H](OCCN(CC)CC)[C@@H](O)[C@@H]1O,CCN(CC)CCOCC1OC(O)C(OCCN(CC)CC)C(O)C1O,C1CCOCC1,0,,included_representative,M_73c95f384d9b1d6e,calibration
6519,TOX22121,CC#Cc1cc(C)nc(Nc2ccccc2)n1,,valid,CC#Cc1cc(C)nc(Nc2ccccc2)n1,CC#Cc1cc(C)nc(Nc2ccccc2)n1,c1ccc(Nc2ncccn2)cc1,0,,missing_label,,
6520,TOX22129,Cl[Hg]c1ccccc1,,unsupported_parent_element,,,,0,,missing_label,,
6521,TOX25850,C[N+](C)(C)CC(O)CC(=O)[O-],0.0,valid,C[N+](C)(C)CC(O)CC(=O)[O-],C[N+](C)(C)CC(O)CC(=O)[O-],__ACYCLIC__,0,,included_representative,M_370f32550b57b0e4,train
6522,TOX20413,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,,valid,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,CC1CCC2(NC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6CCC(OC7OCCC(OC8CCCCO8)C7OC7CCCCO7)CO6)CC5CCC34)O2)NC1,0,,missing_label,,
6523,TOX1062,O=NN1CCCC1,0.0,valid,O=NN1CCCC1,O=NN1CCCC1,C1CCNC1,0,,included_representative,M_cbf5aa0e7ba45740,calibration
6524,TOX28852,C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1,0.0,valid,C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1,CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1,c1ccc(CCN2CCC3CC2Cc2ccccc23)cc1,0,,consistent_duplicate_collapsed,M_f3cb118cf1832ca8,calibration
6525,TOX28853,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1,0.0,valid,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1,O=c1[nH]nnn1CCN1CCC(Nc2ccccc2)CC1,0,,included_representative,M_addcda8c929bf016,train
6526,TOX28850,CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C.O=C(O)CCC(=O)O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
6527,TOX1792,O=Cc1ccccc1O,0.0,valid,O=Cc1ccccc1O,O=Cc1ccccc1O,c1ccccc1,0,,included_representative,M_53b2af5aa04d893f,train
6528,TOX28856,CCC(=O)N(c1ccccc1)[C@@H]1CCN(CCc2ccccc2)C[C@@H]1C,0.0,valid,CCC(=O)N(c1ccccc1)[C@@H]1CCN(CCc2ccccc2)C[C@@H]1C,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1C,c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1,0,,included_representative,M_000eadf68360cd95,train
6529,TOX28857,CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2ccccc2)C[C@@H]1C,0.0,valid,CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2ccccc2)C[C@@H]1C,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1C,c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1,0,,consistent_duplicate_collapsed,M_000eadf68360cd95,train
6530,TOX28854,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O,,multiple_carbon_fragments,,,,0,,missing_label,,
6531,TOX28855,CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1,0.0,valid,CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1,CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1,c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1,0,,included_representative,M_bb4a09122773b897,train
6532,TOX25855,CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,0.0,valid,CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)NC1C(O)OC(CO)C(O)C1O,C1CCOCC1,0,,included_representative,M_c4f9c800c708b6e4,calibration
6533,TOX28858,CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2ccccc2)CC1,,valid,CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2ccccc2)CC1,CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2ccccc2)CC1,c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1,0,,missing_label,,
6534,TOX28859,CCC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1,0.0,valid,CCC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1,CCC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1,c1ccc(CN2CCC(Nc3ccccc3)CC2)cc1,0,,included_representative,M_42a32ad62c1e6665,calibration
6535,TOX10197,CC(C)Br,0.0,valid,CC(C)Br,CC(C)Br,__ACYCLIC__,0,,included_representative,M_4ffae2ebed8eb810,train
6536,TOX1368,C=C1C(CCl)(CCl)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl,1.0,valid,C=C1C(CCl)(CCl)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl,C=C1C(CCl)(CCl)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl,C=C1CC2CCC1C2,0,,included_representative,M_c521c0d67302f8db,train
6537,TOX25857,C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,0.0,valid,C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,O=S1(=O)NCNc2ccccc21,0,,included_representative,M_ce8fd91f3c0f52df,calibration
6538,TOX1366,Cc1ccc(NC(N)=O)cc1,0.0,valid,Cc1ccc(NC(N)=O)cc1,Cc1ccc(NC(N)=O)cc1,c1ccccc1,0,,included_representative,M_1a8141c9216dd47b,train
6539,TOX1367,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,,multiple_carbon_fragments,,,,0,,missing_label,,
6540,TOX1360,Cc1ccccc1,0.0,valid,Cc1ccccc1,Cc1ccccc1,c1ccccc1,0,,included_representative,M_5da1ba726f547074,train
6541,TOX1361,Cc1ccc(N=C=O)cc1N=C=O,1.0,valid,Cc1ccc(N=C=O)cc1N=C=O,Cc1ccc(N=C=O)cc1N=C=O,c1ccccc1,0,,included_representative,M_f0b33f48e991838d,train
6542,TOX1362,Cc1ccccc1S(N)(=O)=O,,valid,Cc1ccccc1S(N)(=O)=O,Cc1ccccc1S(N)(=O)=O,c1ccccc1,0,,missing_label,,
6543,TOX18795,C[SiH](O[Si](C)(C)C)O[Si](C)(C)C,0.0,valid,C[SiH](O[Si](C)(C)C)O[Si](C)(C)C,C[SiH](O[Si](C)(C)C)O[Si](C)(C)C,__ACYCLIC__,0,,included_representative,M_a0156c4d05f29875,train
6544,TOX18798,CCOc1ccccc1OCC,0.0,valid,CCOc1ccccc1OCC,CCOc1ccccc1OCC,c1ccccc1,0,,included_representative,M_c9e0abcf015674d6,train
6545,TOX692,C1N2CN3CN1CN(C2)C3,0.0,valid,C1N2CN3CN1CN(C2)C3,C1N2CN3CN1CN(C2)C3,C1N2CN3CN1CN(C2)C3,0,,included_representative,M_64611f0e6cfe92fe,calibration
6546,TOX17508,Cc1cc(Cl)ccc1N=CN(C)C,,valid,Cc1cc(Cl)ccc1N=CN(C)C,Cc1cc(Cl)ccc1N=CN(C)C,c1ccccc1,0,,missing_label,M_51f6249f44c20ae8,train
6547,TOX9283,[SbH6+3],,no_carbon_parent,,,,0,,missing_label,,
6548,TOX1109,O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],0.0,valid,O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],__ACYCLIC__,0,,included_representative,M_4e2e21785c56241a,train
6549,TOX9281,CCCCCCCCCCCc1ccccc1,0.0,valid,CCCCCCCCCCCc1ccccc1,CCCCCCCCCCCc1ccccc1,c1ccccc1,0,,included_representative,M_a2bc692128239f0d,train
6550,TOX9280,Cn1c(N)c(N=O)c(=O)n(C)c1=O,0.0,valid,Cn1c(N)c(N=O)c(=O)n(C)c1=O,Cn1c(N)c(N=O)c(=O)n(C)c1=O,O=c1cc[nH]c(=O)[nH]1,0,,included_representative,M_e5c671a7712a7a1d,calibration
6551,TOX9287,C[N+]1([O-])CCOCC1,0.0,valid,C[N+]1([O-])CCOCC1,C[N+]1([O-])CCOCC1,C1COCC[NH2+]1,0,,included_representative,M_3da60ba780d7b1a3,test
6552,TOX1100,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1,1.0,valid,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1,c1ccccc1,0,,included_representative,M_08312ff41db90d36,train
6553,TOX25854,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1,,valid,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1,O=C(OCCNCCc1ccccc1)c1ccccc1,0,,missing_label,,
6554,TOX1102,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-],0.0,valid,CC1(C)S[C@@H]2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O,CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O,O=C(COc1ccccc1)NC1C(=O)N2CCSC12,0,,included_representative,M_b43af419a855c3bd,calibration
6555,TOX1103,COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,,valid,COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,c1ccccc1,0,,missing_label,,
6556,TOX1104,ClC(Cl)C(Cl)(Cl)Cl,0.0,valid,ClC(Cl)C(Cl)(Cl)Cl,ClC(Cl)C(Cl)(Cl)Cl,__ACYCLIC__,0,,included_representative,M_8b6949160d91bf78,train
6557,TOX1105,O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,,valid,O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,c1ccccc1,0,,missing_label,,
6558,TOX4466,Nc1ccc(C(=O)O)cc1,0.0,valid,Nc1ccc(C(=O)O)cc1,Nc1ccc(C(=O)O)cc1,c1ccccc1,0,,included_representative,M_8729a1ec63890e92,train
6559,TOX4467,Nc1nc2ccccc2s1,0.0,valid,Nc1nc2ccccc2s1,Nc1nc2ccccc2s1,c1ccc2scnc2c1,0,,included_representative,M_edbc73372d2cd7f9,test
6560,TOX28813,COc1ccc(OC)c(C[C@H](C)N)c1,0.0,valid,COc1ccc(OC)c(C[C@H](C)N)c1,COc1ccc(OC)c(CC(C)N)c1,c1ccccc1,0,,consistent_duplicate_collapsed,M_d0882325d5fa021c,train
6561,TOX699,CCCCCCc1ccc(O)cc1O,1.0,valid,CCCCCCc1ccc(O)cc1O,CCCCCCc1ccc(O)cc1O,c1ccccc1,0,,included_representative,M_19abbfe29be80878,train
6562,TOX17649,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,0.0,valid,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,__ACYCLIC__,0,,included_representative,M_d046a859721ff024,train
6563,TOX3853,O=C([O-])c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],0.0,valid,O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],c1ccc(Oc2ccccc2)cc1,0,,consistent_duplicate_collapsed,M_9ba2f246b2153c47,train
6564,TOX24719,CCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OCCC,,valid,CCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OCCC,CCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OCCC,c1ccccc1,0,,missing_label,,
6565,TOX24718,COc1ccc(/N=N/c2cc(C)c(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2OC)cc1,,valid,COc1ccc(/N=N/c2cc(C)c(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2OC)cc1,COc1ccc(N=Nc2cc(C)c(N=Nc3ccc(S(=O)(=O)O)cc3)cc2OC)cc1,c1ccc(N=Nc2ccc(N=Nc3ccccc3)cc2)cc1,0,,missing_label,,
6566,TOX24715,CC1(C)Cc2cccc(N)c2O1,0.0,valid,CC1(C)Cc2cccc(N)c2O1,CC1(C)Cc2cccc(N)c2O1,c1ccc2c(c1)CCO2,0,,included_representative,M_4248465908d8d008,train
6567,TOX24714,NC(=O)CC[C@H](Nc1ccc([N+](=O)[O-])cc1)C(=O)O,0.0,valid,NC(=O)CCC(Nc1ccc([N+](=O)[O-])cc1)C(=O)O,NC(=O)CCC(Nc1ccc([N+](=O)[O-])cc1)C(=O)O,c1ccccc1,0,,included_representative,M_f2de5be3eaadc792,train
6568,TOX24241,CCCCC(C)C(=O)O,0.0,valid,CCCCC(C)C(=O)O,CCCCC(C)C(=O)O,__ACYCLIC__,0,,included_representative,M_6ad66ccf634b578a,train
6569,TOX24716,O=C1CCCN1C1CCCCC1,,valid,O=C1CCCN1C1CCCCC1,O=C1CCCN1C1CCCCC1,O=C1CCCN1C1CCCCC1,0,,missing_label,,
6570,TOX24710,Cc1ccc(Cl)c(N)c1Cl,0.0,valid,Cc1ccc(Cl)c(N)c1Cl,Cc1ccc(Cl)c(N)c1Cl,c1ccccc1,0,,included_representative,M_4882004acacb6703,train
6571,TOX24713,Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1/N=N/c1ccccc1C(F)(F)F,0.0,valid,Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1N=Nc1ccccc1C(F)(F)F,Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1N=Nc1ccccc1C(F)(F)F,c1ccc(N=Nc2cccc3ccccc23)cc1,0,,included_representative,M_99de7f1074eca614,calibration
6572,TOX24712,COCc1ccc(COC)cc1,0.0,valid,COCc1ccc(COC)cc1,COCc1ccc(COC)cc1,c1ccccc1,0,,included_representative,M_25afcdfb5b3e163e,train
6573,TOX4507,Nc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1,0.0,valid,Nc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1,Nc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1,c1ccccc1,0,,included_representative,M_f331efde01eaeda3,train
6574,TOX27591,C=CCCC(=O)/C=C/C1C(C)=CCCC1(C)C,1.0,valid,C=CCCC(=O)C=CC1=C(C)CCCC1(C)C,C=CCCC(=O)C=CC1=C(C)CCCC1(C)C,C1=CCCCC1,0,,included_representative,M_4a9e27a77c3d1c52,calibration
6575,TOX23941,O=CN1CCCCC1,0.0,valid,O=CN1CCCCC1,O=CN1CCCCC1,C1CCNCC1,0,,included_representative,M_f0eb85ab90ea74ca,test
6576,TOX13334,C[C@@H]1CC2(OC3C[C@@]4(C)C5=CC[C@H]6C(C)(C)C(O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)C31)OC(O)C1(C)OC21,1.0,valid,C[C@@H]1CC2(OC3C[C@@]4(C)C5=CC[C@H]6C(C)(C)C(O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)C31)OC(O)C1(C)OC21,CC1CC2(OC3CC4(C)C5=CCC6C(C)(C)C(OC7OCC(O)C(O)C7O)CCC67CC57CCC4(C)C13)OC(O)C1(C)OC21,C1=C2C3CC4OC5(CCC4C3CCC23CC32CCC(OC3CCCCO3)CC2C1)OCC1OC15,0,,included_representative,M_6bba8b2af844c67e,train
6577,TOX13332,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O,0.0,valid,O=C(C=Cc1ccc(O)c(O)c1)OC(C(=O)O)C(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O,O=C(C=Cc1ccc(O)c(O)c1)OC(C(=O)O)C(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O,O=C(C=Cc1ccccc1)OCCOC(=O)C=Cc1ccccc1,0,,included_representative,M_ea30603c8314a34e,calibration
6578,TOX28144,CC(C)(C)c1csc(-c2cc3cc(OCc4ccccc4CC(=O)O)ccc3o2)n1,1.0,valid,CC(C)(C)c1csc(-c2cc3cc(OCc4ccccc4CC(=O)O)ccc3o2)n1,CC(C)(C)c1csc(-c2cc3cc(OCc4ccccc4CC(=O)O)ccc3o2)n1,c1ccc(COc2ccc3oc(-c4nccs4)cc3c2)cc1,0,,included_representative,M_97cf97ff9dd99657,train
6579,TOX28145,Cc1ccc2oc(CN(Cc3ccccc3)C(=O)Nc3c(F)cc(F)cc3F)c(-c3ccc(Cl)cc3)c2c1,1.0,valid,Cc1ccc2oc(CN(Cc3ccccc3)C(=O)Nc3c(F)cc(F)cc3F)c(-c3ccc(Cl)cc3)c2c1,Cc1ccc2oc(CN(Cc3ccccc3)C(=O)Nc3c(F)cc(F)cc3F)c(-c3ccc(Cl)cc3)c2c1,O=C(Nc1ccccc1)N(Cc1ccccc1)Cc1oc2ccccc2c1-c1ccccc1,0,,included_representative,M_d17ae2b6d371ee0a,test
6580,TOX28146,O=C1c2ccccc2C(=O)N1CCc1noc(-c2ccc(CN3CCCCCC3)s2)n1,,valid,O=C1c2ccccc2C(=O)N1CCc1noc(-c2ccc(CN3CCCCCC3)s2)n1,O=C1c2ccccc2C(=O)N1CCc1noc(-c2ccc(CN3CCCCCC3)s2)n1,O=C1c2ccccc2C(=O)N1CCc1noc(-c2ccc(CN3CCCCCC3)s2)n1,0,,missing_label,,
6581,TOX28140,COc1cc(C=O)cc2c1[C@H](COC(N)=O)[C@]1(OC(C)=O)ON2C[C@H]2[C@@H]1N2C(C)=O,0.0,valid,COc1cc(C=O)cc2c1C(COC(N)=O)[C@]1(OC(C)=O)ON2C[C@H]2[C@@H]1N2C(C)=O,COc1cc(C=O)cc2c1C(COC(N)=O)C1(OC(C)=O)ON2CC2C1N2C(C)=O,c1ccc2c(c1)CC1ON2CC2NC21,0,,included_representative,M_1ccf97a10a7fba29,calibration
6582,TOX28143,Cc1[nH]cnc1C[C@H]1CCc2c(C)c3ccccc3n2C1=O,,valid,Cc1[nH]cnc1CC1CCc2c(C)c3ccccc3n2C1=O,Cc1[nH]cnc1CC1CCc2c(C)c3ccccc3n2C1=O,O=C1C(Cc2c[nH]cn2)CCc2cc3ccccc3n21,0,,missing_label,,
6583,TOX28148,Cc1oc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2c1C(C)(C)O,1.0,valid,Cc1oc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2c1C(C)(C)O,Cc1oc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2c1C(C)(C)O,O=C(Nc1cccc2ccoc12)c1ccccc1,0,,included_representative,M_dc8165373cb94496,test
6584,TOX28149,COc1ccc(-n2nc(C(F)F)cc2-c2ccc(S(C)=O)cc2)cc1,0.0,valid,COc1ccc(-n2nc(C(F)F)cc2-c2ccc([S+](C)[O-])cc2)cc1,COc1ccc(-n2nc(C(F)F)cc2-c2ccc([S+](C)[O-])cc2)cc1,c1ccc(-c2ccnn2-c2ccccc2)cc1,0,,included_representative,M_f1e32167b1a5334d,calibration
6585,TOX6342,OCCc1ccccc1,0.0,valid,OCCc1ccccc1,OCCc1ccccc1,c1ccccc1,0,,included_representative,M_00afbb87cc755a4b,train
6586,TOX5337,NC=O,0.0,valid,NC=O,NC=O,__ACYCLIC__,0,,included_representative,M_833e296c31bc2a44,train
6587,TOX2455,COC(=O)c1ccccc1C(=O)OC,0.0,valid,COC(=O)c1ccccc1C(=O)OC,COC(=O)c1ccccc1C(=O)OC,c1ccccc1,0,,included_representative,M_5436efd2c32d3c39,train
6588,TOX5332,NC(Cc1ccc(F)cc1)C(=O)O,0.0,valid,NC(Cc1ccc(F)cc1)C(=O)O,NC(Cc1ccc(F)cc1)C(=O)O,c1ccccc1,0,,included_representative,M_26d5d10cb2f0cf42,train
6589,TOX5331,O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1,1.0,valid,O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1,c1ccccc1,0,,included_representative,M_ee01eb0892d10098,train
6590,TOX5330,O=C(Cl)c1ccccc1F,0.0,valid,O=C(Cl)c1ccccc1F,O=C(Cl)c1ccccc1F,c1ccccc1,0,,included_representative,M_0d71fdf5b277ad84,train
6591,TOX2109,CCCCCCC1CCC(=O)O1,0.0,valid,CCCCCCC1CCC(=O)O1,CCCCCCC1CCC(=O)O1,O=C1CCCO1,0,,included_representative,M_ba6bfba081ee4dfe,train
6592,TOX5338,O=CNc1ccccc1,0.0,valid,O=CNc1ccccc1,O=CNc1ccccc1,c1ccccc1,0,,included_representative,M_1e900045c537de8c,train
6593,TOX3276,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,0.0,valid,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,0,,included_representative,M_b5a755ff9eabbc69,test
6594,TOX3277,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21,0.0,valid,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21,c1ccc2c(c1)Cc1ccccc1O2,0,,included_representative,M_201878cc0285a053,calibration
6595,TOX3271,CC(=O)OC(C)C[N+](C)(C)C,0.0,valid,CC(=O)OC(C)C[N+](C)(C)C,CC(=O)OC(C)C[N+](C)(C)C,__ACYCLIC__,0,,included_representative,M_754b66ebadcb4ef3,train
6596,TOX3279,Cc1ccccc1-n1c(C)nc2ccccc2c1=O,0.0,valid,Cc1ccccc1-n1c(C)nc2ccccc2c1=O,Cc1ccccc1-n1c(C)nc2ccccc2c1=O,O=c1c2ccccc2ncn1-c1ccccc1,0,,included_representative,M_33ec8dbe54791f6f,calibration
6597,TOX12688,CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C,0.0,valid,CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C,CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1,0,,included_representative,M_11120ddd9bb0ff81,train
6598,TOX12683,COC(=O)/C=C(\C)OP(=O)(OC)OC,0.0,valid,COC(=O)/C=C(\C)OP(=O)(OC)OC,COC(=O)C=C(C)OP(=O)(OC)OC,__ACYCLIC__,0,,included_representative,M_7b333b3c11a64e0c,train
6599,TOX27059,CCCC(=O)c1ccccc1,,valid,CCCC(=O)c1ccccc1,CCCC(=O)c1ccccc1,c1ccccc1,0,,missing_label,,
6600,TOX4888,O=P1(N(CCCl)CCCl)NCCCO1,0.0,valid,O=P1(N(CCCl)CCCl)NCCCO1,O=P1(N(CCCl)CCCl)NCCCO1,O=[PH]1NCCCO1,0,,included_representative,M_c1febe65424a8d1e,train
6601,TOX4882,C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1,,valid,CC1C[C@H](C)CC([C@H](O)CC2CC(=O)NC(=O)C2)C1=O,CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1,O=C1CC(CCC2CCCCC2=O)CC(=O)N1,0,,missing_label,,
6602,TOX17582,CCS(=O)(=O)CCSP(=O)(OC)OC,0.0,valid,CCS(=O)(=O)CCSP(=O)(OC)OC,CCS(=O)(=O)CCSP(=O)(OC)OC,__ACYCLIC__,0,,included_representative,M_a98c2bb7af79ea37,train
6603,TOX4880,C1CCC2OC2C1,0.0,valid,C1CCC2OC2C1,C1CCC2OC2C1,C1CCC2OC2C1,0,,included_representative,M_78d4812342a7f885,test
6604,TOX4881,O=C1C=CCCC1,0.0,valid,O=C1C=CCCC1,O=C1C=CCCC1,O=C1C=CCCC1,0,,included_representative,M_9e258000d96cef27,calibration
6605,TOX4886,C1CCCC1,0.0,valid,C1CCCC1,C1CCCC1,C1CCCC1,0,,included_representative,M_8c2e3ed84f9272bb,test
6606,TOX4887,c1cc2c3c(c1)ccc1cccc(c13)C2,,valid,c1cc2c3c(c1)ccc1cccc(c13)C2,c1cc2c3c(c1)ccc1cccc(c13)C2,c1cc2c3c(c1)ccc1cccc(c13)C2,0,,missing_label,,
6607,TOX4885,Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1,1.0,valid,Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1,Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1,O=S(=O)(NC1CCCCC1)c1ccccc1,0,,included_representative,M_38942f2b41ff29e6,train
6608,TOX9604,N#Cc1ccccc1C#N,0.0,valid,N#Cc1ccccc1C#N,N#Cc1ccccc1C#N,c1ccccc1,0,,included_representative,M_89f23a6b8a428a15,train
6609,TOX27053,CC1=CC[C@H](C(C)C)C=C1,0.0,valid,CC1=CC[C@H](C(C)C)C=C1,CC1=CCC(C(C)C)C=C1,C1=CCCC=C1,0,,consistent_duplicate_collapsed,M_5ac4ac1f42fe186a,test
6610,TOX6739,O=C(Cl)OCCOCCOC(=O)Cl,0.0,valid,O=C(Cl)OCCOCCOC(=O)Cl,O=C(Cl)OCCOCCOC(=O)Cl,__ACYCLIC__,0,,included_representative,M_12b6a456d6e84078,train
6611,TOX15481,CC(=O)CCc1ccc(OC(C)=O)cc1,0.0,valid,CC(=O)CCc1ccc(OC(C)=O)cc1,CC(=O)CCc1ccc(OC(C)=O)cc1,c1ccccc1,0,,included_representative,M_9b0c75e4f1a6d851,train
6612,TOX29369,O=c1c(O)c(O)c1=O,0.0,valid,O=c1c(O)c(O)c1=O,O=c1c(O)c(O)c1=O,O=c1ccc1=O,0,,included_representative,M_3cbf85009f9b66d4,train
6613,TOX11903,O=C(O)c1ccccn1,0.0,valid,O=C(O)c1ccccn1,O=C(O)c1ccccn1,c1ccncc1,0,,included_representative,M_838a971f0ef6facf,train
6614,TOX29363,CC1=Nc2ccccc2C1(C)C,0.0,valid,CC1=Nc2ccccc2C1(C)C,CC1=Nc2ccccc2C1(C)C,C1=Nc2ccccc2C1,0,,included_representative,M_5f8923542b60fe16,calibration
6615,TOX26665,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1,1.0,valid,COC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1,COC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1,O=C(OCCNCCC(c1ccccc1)c1ccccc1)C1C=NC=CC1c1ccccc1,0,,included_representative,M_67203b0018d396a2,test
6616,TOX26664,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,0.0,valid,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,O=C1CCC(N2Cc3ccccc3C2=O)C(=O)N1,0,,included_representative,M_55e5b8a492256dcf,train
6617,TOX26663,CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,,valid,CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1C2=Cc1ccc(Cl)cc1,C(=C1c2ccccc2-c2ccccc21)c1ccccc1,0,,missing_label,,
6618,TOX26662,COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1,,valid,COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1,COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1,c1ccc(CCc2ccccc2)cc1,0,,missing_label,,
6619,TOX29365,COc1nc(N)nc2nc[nH]c12,0.0,valid,COc1nc(N)nc2[nH]cnc12,COc1nc(N)nc2[nH]cnc12,c1ncc2nc[nH]c2n1,0,,included_representative,M_11a606a0c6b41695,calibration
6620,TOX26660,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH]c2[nH]1,0.0,valid,Nc1nc(=O)c2c(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1,Nc1nc(=O)c2c(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1,O=c1nc[nH]c2[nH]cc(CCc3ccccc3)c12,0,,included_representative,M_cc9fa9ac8bfbf8e1,test
6621,TOX20979,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,,valid,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,O=C(Nc1ccccc1)c1cnc(Nc2cc(N3CCNCC3)ncn2)s1,0,,missing_label,,
6622,TOX4266,CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,,valid,CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,c1cncnc1,0,,missing_label,,
6623,TOX4263,O=P(O)(O)O,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
6624,TOX4261,COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O,0.0,valid,COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O,COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O,O=C1NC(=O)c2ccccc21,0,,included_representative,M_6fa65d7c25e5a8a0,test
6625,TOX9600,C=C(C)C(N)=O,0.0,valid,C=C(C)C(N)=O,C=C(C)C(N)=O,__ACYCLIC__,0,,included_representative,M_668f7506e24d5b46,train
6626,TOX26483,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,,valid,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,O=c1ccn2c3c(c(N4CCCCC4)ccc13)CCC2,0,,missing_label,,
6627,TOX26482,Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1,0.0,valid,Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)ccc2[nH]1,Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)ccc2[nH]1,O=c1nc[nH]c2ccc(CNc3cccs3)cc12,0,,included_representative,M_379cdc2b5773bd55,calibration
6628,TOX26481,COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2,0.0,valid,COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2,COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2,c1cc(-c2ccc3ccccc3c2)cc(C23CC4CC(CC(C4)C2)C3)c1,0,,included_representative,M_fe103d0e228ee718,test
6629,TOX26480,Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1,,valid,Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1,Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1,O=c1occ(CN2CCN(c3ccc4c(=O)cc5n(c4c3)CS5)CC2)o1,0,,missing_label,,
6630,TOX26487,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C,,valid,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C,c1ncc2nc[nH]c2n1,0,,missing_label,,
6631,TOX26486,CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21,,valid,CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21,CN(C)CCC=C1c2ccccc2COc2ccc(CC(=O)O)cc21,C=C1c2ccccc2COc2ccccc21,0,,missing_label,,
6632,TOX26485,C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,0.0,valid,CC(c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,CC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F,c1ccc(C(Cc2ccncn2)Cn2cncn2)cc1,0,,included_representative,M_f835cb3574352803,test
6633,TOX26484,C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCC1,0.0,valid,C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCC1,C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCC1,c1ccc(C(CC[NH+]2CCCCC2)c2ccccc2)cc1,0,,included_representative,M_58ddee955bd6b163,calibration
6634,TOX26489,CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,0.0,valid,CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,CC(=O)NCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,O=C1OCCN1c1ccc(N2CCOCC2)cc1,0,,included_representative,M_c58b2052b4a432a3,calibration
6635,TOX26488,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1,,valid,COCc1c(-c2ccc(F)cc2)c(=CC[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1=C(C)C,COCc1c(-c2ccc(F)cc2)c(=CCC(O)CC(O)CC(=O)O)c(C(C)C)nc1=C(C)C,C=c1cc(-c2ccccc2)c(=C)cn1,0,,missing_label,,
6636,TOX10760,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,0.0,valid,CC[C@H]1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O,O=C1CC(OC2CCCCO2)CC(OC2CCCCO2)CCCCNCCCCO1,0,,included_representative,M_96f7b49c55ab1a05,calibration
6637,TOX3137,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,,valid,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,c1ccc(C(c2ccccc2)N2CCNCC2)cc1,0,,missing_label,,
6638,TOX27533,CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)c1,0.0,valid,CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)c1,CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)c1,c1ccccc1,0,,included_representative,M_b2d2932aa3f5565b,train
6639,TOX27535,CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(OC(=O)CCC)C(=O)OCCCCCC,0.0,valid,CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(OC(=O)CCC)C(=O)OCCCCCC,CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(OC(=O)CCC)C(=O)OCCCCCC,__ACYCLIC__,0,,included_representative,M_123c68d87e885b61,train
6640,TOX27288,CN(C[C@@H](CC[N+]12CCC(C3CCCCC3)(CC1)CC2)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0.0,valid,CN(C[C@@H](CC[N+]12CCC(C3CCCCC3)(CC1)CC2)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,CN(CC(CC[N+]12CCC(C3CCCCC3)(CC1)CC2)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,O=C(NCC(CC[N+]12CCC(C3CCCCC3)(CC1)CC2)c1ccccc1)c1ccccc1,0,,included_representative,M_7ddec0aefad78fac,calibration
6641,TOX27289,CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(Cc3ccccn3)nc2c(=O)[nH]1,,valid,CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc(=O)c2nn(Cc3ccccn3)c(CC)c2[nH]1,CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc(=O)c2nn(Cc3ccccn3)c(CC)c2[nH]1,O=c1nc(-c2cccc(S(=O)(=O)N3CCNCC3)c2)[nH]c2cn(Cc3ccccn3)nc12,0,,missing_label,,
6642,TOX27286,COCCOC[C@H](CC1(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2,0.0,valid,COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2,COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2,O=C(CCC1(C(=O)NC2CCCCC2)CCCC1)Oc1ccc2c(c1)CCC2,0,,included_representative,M_397cb4ec790a327f,calibration
6643,TOX27287,COCc1nnc(-c2ccc[n+]([O-])c2)n1-c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12,0.0,valid,COCc1nnc(-c2ccc[n+]([O-])c2)n1-c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12,COCc1nnc(-c2ccc[n+]([O-])c2)n1-c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12,O=c1[nH]c2cccc(-n3cnnc3-c3ccc[nH+]c3)c2[nH]c1=O,0,,included_representative,M_18b1a4c2e55c3012,test
6644,TOX27284,O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1,,valid,O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1,O=C(NC1CN2CCC1CC2)c1cc2ccoc2cn1,O=C(NC1CN2CCC1CC2)c1cc2ccoc2cn1,0,,missing_label,,
6645,TOX4676,C=CC(=O)OCCCC,0.0,valid,C=CC(=O)OCCCC,C=CC(=O)OCCCC,__ACYCLIC__,0,,included_representative,M_005378c4bb6e9230,train
6646,TOX27282,C[C@@H](Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O,0.0,valid,CC(Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O,CC(Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O,O=C(NCc1ccccc1)c1cccnc1Oc1ccc2c(c1)OCO2,0,,included_representative,M_db314b0547f0b0de,train
6647,TOX4670,O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O,0.0,valid,O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O,O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O,__ACYCLIC__,0,,included_representative,M_50f03e9c95721309,train
6648,TOX27280,CNCc1cc(F)ccc1Oc1ccc(Cl)c(Cl)c1,,valid,CNCc1cc(F)ccc1Oc1ccc(Cl)c(Cl)c1,CNCc1cc(F)ccc1Oc1ccc(Cl)c(Cl)c1,c1ccc(Oc2ccccc2)cc1,0,,missing_label,,
6649,TOX27281,CC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)cc1,0.0,valid,CC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)cc1,CC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)cc1,O=C(NCc1ccccc1)c1cccnc1Oc1ccc2nonc2c1,0,,included_representative,M_e29a52a8e8e19edc,calibration
6650,TOX31414,CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,,valid,CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,CC(C)=CCCC(C)=CCCC(C)=CC(=O)OCC(=O)C1(O)CCC2C3CC=C4CC(=O)C=CC4(C)C3C(O)CC21C,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,,missing_label,,
6651,TOX31415,CC(C)C[C@@H]1[C@H](c2ccccc2)OC(=O)N1CCCN1CCCCCC1,,valid,CC(C)C[C@@H]1[C@H](c2ccccc2)OC(=O)N1CCCN1CCCCCC1,CC(C)CC1C(c2ccccc2)OC(=O)N1CCCN1CCCCCC1,O=C1OC(c2ccccc2)CN1CCCN1CCCCCC1,0,,missing_label,,
6652,TOX31416,CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1,,valid,CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1,CN(C)C(CCOc1cccc2ccccc12)c1ccccc1,c1ccc(CCCOc2cccc3ccccc23)cc1,0,,missing_label,,
6653,TOX31417,CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N1CCOCC1,,valid,CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N1CCOCC1,CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N1CCOCC1,O=C(NCCNC(=O)N1CCOCC1)N1CCOCC1,0,,missing_label,,
6654,TOX31410,CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc3n21,,valid,CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc3n21,CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc3n21,O=c1cc2n(c3cc(N4CCNCC4)ccc13)CS2,0,,missing_label,,
6655,TOX31411,CCC(CN)=C(c1ccccc1)c1ccccc1,,valid,CCC(CN)=C(c1ccccc1)c1ccccc1,CCC(CN)=C(c1ccccc1)c1ccccc1,C=C(c1ccccc1)c1ccccc1,0,,missing_label,,
6656,TOX31412,Cc1ccc(-c2ccccc2C#N)cc1,,valid,Cc1ccc(-c2ccccc2C#N)cc1,Cc1ccc(-c2ccccc2C#N)cc1,c1ccc(-c2ccccc2)cc1,0,,missing_label,,
6657,TOX31413,COCCc1ccccn1,,valid,COCCc1ccccn1,COCCc1ccccn1,c1ccncc1,0,,missing_label,,
6658,TOX31418,CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O,,valid,CC(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)O,CC(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)O,C1CCNC1,0,,missing_label,,
6659,TOX31419,CS(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1,,valid,CS(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1,CS(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1,c1ccc(-c2cn3ccccc3n2)cc1,0,,missing_label,,
6660,TOX20625,C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)/C(=C\C)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)NC2C=Cc3c(C(C)O)cc(nc3C2O)C(=O)OC4C)n1)C(N)=O,,valid,C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)C(=CC)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(C)=NC(=O)C(C)NC(=O)C(C(C)CC)NC2C=Cc3c(C(C)O)cc(nc3C2O)C(=O)OC4C)n1)C(N)=O,C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4NC(=O)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)C(=CC)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(C)=NC(=O)C(C)NC(=O)C(C(C)CC)NC2C=Cc3c(C(C)O)cc(nc3C2O)C(=O)OC4C)n1)C(N)=O,C=C1NC(=O)CNC(=O)c2csc(n2)C23CCC(c4nccs4)=NC2c2csc(n2)C(COC(=O)c2ccc4c(n2)CC(C=C4)NCC(=O)NCC(=O)N=CC(=O)NCC(=O)N3)NC(=O)c2csc(n2)CNC(=O)C2CSC1=N2,0,,missing_label,,
6661,TOX21626,Cc1ccc(C=O)cc1C,0.0,valid,Cc1ccc(C=O)cc1C,Cc1ccc(C=O)cc1C,c1ccccc1,0,,included_representative,M_98fb69fe02daaafc,train
6662,TOX21627,CC(C)NC(=O)c1ccccc1N,0.0,valid,CC(C)NC(=O)c1ccccc1N,CC(C)NC(=O)c1ccccc1N,c1ccccc1,0,,included_representative,M_c9901107617731f9,train
6663,TOX21625,O=C(O)CONC(=O)c1ccccc1,0.0,valid,O=C(O)CONC(=O)c1ccccc1,O=C(O)CONC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_ced1b284c3f22cab,train
6664,TOX21622,CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(C)C,,valid,CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(C)C,CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(C)C,c1ccc2c(c1)CCO2,0,,missing_label,,
6665,TOX21623,O=C(Nc1ccccc1)c1ccccc1I,,valid,O=C(Nc1ccccc1)c1ccccc1I,O=C(Nc1ccccc1)c1ccccc1I,O=C(Nc1ccccc1)c1ccccc1,0,,missing_label,,
6666,TOX21621,CCOC(=O)Cn1c(=O)sc2cccc(Cl)c21,0.0,valid,CCOC(=O)Cn1c(=O)sc2cccc(Cl)c21,CCOC(=O)Cn1c(=O)sc2cccc(Cl)c21,O=c1[nH]c2ccccc2s1,0,,included_representative,M_13749732008b1685,train
6667,TOX21977,CC(C)OC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1,,valid,CC(C)OC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1,CC(C)OC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1,O=C(Nc1ccccc1)c1ccccc1,0,,missing_label,,
6668,TOX21973,O=S(=O)(Oc1ccc(Cl)cc1)c1ccccc1,,valid,O=S(=O)(Oc1ccc(Cl)cc1)c1ccccc1,O=S(=O)(Oc1ccc(Cl)cc1)c1ccccc1,O=S(=O)(Oc1ccccc1)c1ccccc1,0,,missing_label,,
6669,TOX21970,CC12CCC(C1)C(C)(C)C2O,0.0,valid,CC12CCC(C1)C(C)(C)C2O,CC12CCC(C1)C(C)(C)C2O,C1CC2CCC1C2,0,,consistent_duplicate_collapsed,M_a74b6d4934d453e8,calibration
6670,TOX24973,CCCCC(CC)C(=O)OC(C)C,,valid,CCCCC(CC)C(=O)OC(C)C,CCCCC(CC)C(=O)OC(C)C,__ACYCLIC__,0,,missing_label,,
6671,TOX21978,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,,valid,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,O=C(NC(=O)c1ccccc1)Nc1ccc(Oc2ccccc2)cc1,0,,missing_label,,
6672,TOX27754,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,0.0,valid,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,O=C(NCc1ccccc1)c1ccccc1,0,,included_representative,M_2779d5efae3a9ec3,calibration
6673,TOX27755,N=C(N)N1CCc2ccccc2C1.N=C(N)N1CCc2ccccc2C1,,multiple_carbon_fragments,,,,0,,missing_label,,
6674,TOX27756,CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1,0.0,valid,CC(C)N=C(N)N=C(N)Nc1ccc(Cl)cc1,CC(C)N=C(N)N=C(N)Nc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_bb58dc3159309d33,train
6675,TOX27757,CCCCOc1ccc(OCCCN2CCOCC2)cc1,,valid,CCCCOc1ccc(OCCCN2CCOCC2)cc1,CCCCOc1ccc(OCCCN2CCOCC2)cc1,c1ccc(OCCCN2CCOCC2)cc1,0,,missing_label,,
6676,TOX27752,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1,,valid,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1,c1ccc(C(OC2CCNCC2)c2ccccc2)cc1,0,,missing_label,,
6677,TOX27753,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0.0,valid,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,c1ccc(C(c2ccccc2)N2CCNCC2)cc1,0,,included_representative,M_0b178e7f7b1e84fd,calibration
6678,TOX24975,CC(O)CN(CCCN(C)C)CCCN(C)C,0.0,valid,CC(O)CN(CCCN(C)C)CCCN(C)C,CC(O)CN(CCCN(C)C)CCCN(C)C,__ACYCLIC__,0,,included_representative,M_0f17ec491a5544c3,train
6679,TOX27758,CN(C)CC/C=C1/c2ccccc2CSc2ccccc21,,valid,CN(C)CC/C=C1/c2ccccc2CSc2ccccc21,CN(C)CCC=C1c2ccccc2CSc2ccccc21,C=C1c2ccccc2CSc2ccccc21,0,,missing_label,,
6680,TOX27759,CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC,,valid,CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC,CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC,c1ccc(Cc2nccc3ccccc23)cc1,0,,missing_label,,
6681,TOX24974,CN(C)CCCNCCCN(C)C,0.0,valid,CN(C)CCCNCCCN(C)C,CN(C)CCCNCCCN(C)C,__ACYCLIC__,0,,included_representative,M_d1f99e0d6a300441,train
6682,TOX7153,Fc1ccc(Br)cc1,0.0,valid,Fc1ccc(Br)cc1,Fc1ccc(Br)cc1,c1ccccc1,0,,included_representative,M_291d7e39454d0b5b,train
6683,TOX9616,c1c[nH]cn1,0.0,valid,c1c[nH]cn1,c1c[nH]cn1,c1c[nH]cn1,0,,included_representative,M_5c2d4306fe1e3da2,test
6684,TOX9617,O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.0,valid,O=C(O)C(O)C(O)C(O)C(O)CO,O=C(O)C(O)C(O)C(O)C(O)CO,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_c9fee5b862e51458,train
6685,TOX6130,CCC[N+](CCC)(CCC)CCC,0.0,valid,CCC[N+](CCC)(CCC)CCC,CCC[N+](CCC)(CCC)CCC,__ACYCLIC__,0,,included_representative,M_92af5d931b6097a4,train
6686,TOX9611,O=C(OCCOCCOCCOC(=O)c1ccccc1)c1ccccc1,0.0,valid,O=C(OCCOCCOCCOC(=O)c1ccccc1)c1ccccc1,O=C(OCCOCCOCCOC(=O)c1ccccc1)c1ccccc1,O=C(OCCOCCOCCOC(=O)c1ccccc1)c1ccccc1,0,,included_representative,M_0af5a0be488e02a8,calibration
6687,TOX9612,C=C(C)C1CC=C(C)CC1,0.0,valid,C=C(C)C1CC=C(C)CC1,C=C(C)C1CC=C(C)CC1,C1=CCCCC1,0,,consistent_duplicate_collapsed,M_2366461d4b7d229f,calibration
6688,TOX2738,NC(CSCC(=O)O)C(=O)O,,valid,NC(CSCC(=O)O)C(=O)O,NC(CSCC(=O)O)C(=O)O,__ACYCLIC__,0,,missing_label,,
6689,TOX2732,CN1C2=CC(=O)C(=NNC(N)=O)C=C2CC1S(=O)(=O)[O-],0.0,valid,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,c1ccc2c(c1)CCN2,0,,included_representative,M_2bc014234d31a5d4,calibration
6690,TOX2730,C[N+](C)(C)CCOC(N)=O,0.0,valid,C[N+](C)(C)CCOC(N)=O,C[N+](C)(C)CCOC(N)=O,__ACYCLIC__,0,,included_representative,M_953419ff59925c74,train
6691,TOX2731,NC(=O)N1c2ccccc2C=Cc2ccccc21,0.0,valid,NC(=O)N1c2ccccc2C=Cc2ccccc21,NC(=O)N1c2ccccc2C=Cc2ccccc21,C1=Cc2ccccc2Nc2ccccc21,0,,included_representative,M_2cc00a666d40a304,test
6692,TOX2736,CCOC(=O)n1ccn(C)c1=S,0.0,valid,CCOC(=O)n1ccn(C)c1=S,CCOC(=O)n1ccn(C)c1=S,S=c1[nH]cc[nH]1,0,,included_representative,M_f6b776d7812e2e40,train
6693,TOX5101,CN(C)c1cccc(O)c1,1.0,valid,CN(C)c1cccc(O)c1,CN(C)c1cccc(O)c1,c1ccccc1,0,,included_representative,M_5f552271021ec69d,train
6694,TOX2734,CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1,,valid,CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1,CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1,c1ccc(C2CCCC2)cc1,0,,missing_label,,
6695,TOX25679,COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
6696,TOX25678,COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=CC23CCCN2CCc2cc4c(cc2[C@H]13)OCO4,,valid,COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=CC23CCCN2CCc2cc4c(cc2[C@H]13)OCO4,COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4,C1=CC23CCCN2CCc2cc4c(cc2C3C1)OCO4,0,,missing_label,,
6697,TOX1648,CC(=O)CCC(=O)O,0.0,valid,CC(=O)CCC(=O)O,CC(=O)CCC(=O)O,__ACYCLIC__,0,,included_representative,M_147b5117943d59a6,train
6698,TOX1182,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,0.0,valid,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,0,,included_representative,M_90d8db8563b8dacd,calibration
6699,TOX1643,CCCCCCCC=O,0.0,valid,CCCCCCCC=O,CCCCCCCC=O,__ACYCLIC__,0,,included_representative,M_4683152e3e559c0a,train
6700,TOX1642,CCCCCCCCCCCCCCCCCC(=O)O,0.0,valid,CCCCCCCCCCCCCCCCCC(=O)O,CCCCCCCCCCCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_49fd924b6c4d2c81,train
6701,TOX1641,CCCCCCCCC(=O)O,0.0,valid,CCCCCCCCC(=O)O,CCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_43fe0e80bb5f1172,train
6702,TOX1640,O=C(O)CCCCCCCC(=O)O,0.0,valid,O=C(O)CCCCCCCC(=O)O,O=C(O)CCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_6bea15c4dcd2feda,train
6703,TOX1647,CCCC(=O)C(=O)O,0.0,valid,CCCC(=O)C(=O)O,CCCC(=O)C(=O)O,__ACYCLIC__,0,,included_representative,M_8717c9ab515da860,train
6704,TOX1646,O=C(O)CC(=O)C(=O)O,0.0,valid,O=C(O)CC(=O)C(=O)O,O=C(O)CC(=O)C(=O)O,__ACYCLIC__,0,,included_representative,M_e8d1d9a839f61e1e,train
6705,TOX1645,CCCCCCCC(=O)O,0.0,valid,CCCCCCCC(=O)O,CCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_650a76d642912c07,train
6706,TOX25676,Cl/C(=C\n1cncn1)c1ccc(Cl)cc1Cl,0.0,valid,Cl/C(=C\n1cncn1)c1ccc(Cl)cc1Cl,ClC(=Cn1cncn1)c1ccc(Cl)cc1Cl,C(=Cn1cncn1)c1ccccc1,0,,included_representative,M_929715c2ea7352ab,calibration
6707,TOX2595,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,,valid,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,O=c1c2ccccc2oc2ncccc12,0,,missing_label,,
6708,TOX2593,CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1,0.0,valid,CC(=O)Nc1ccc(C=NNC(N)=S)cc1,CC(=O)Nc1ccc(C=NNC(N)=S)cc1,c1ccccc1,0,,included_representative,M_41b9f5830a4a7dad,train
6709,TOX2590,Nc1ccc(C(=O)NCC(=O)O)cc1,0.0,valid,Nc1ccc(C(=O)NCC(=O)O)cc1,Nc1ccc(C(=O)NCC(=O)O)cc1,c1ccccc1,0,,included_representative,M_7fec7258657a3b2d,train
6710,TOX2598,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,,valid,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1O2,0,,missing_label,,
6711,TOX26468,CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,,valid,CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,CCOC(=O)OC1(C(=O)OCCl)CCC2C3CC=C4CC(=O)C=CC4(C)C3C(O)CC21C,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,,missing_label,,
6712,TOX14503,CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1,0.0,valid,CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1,CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_010fdd2b4bc686e1,train
6713,TOX923,Cc1cccc(C)c1NC(=O)CN1CCCC1=O,0.0,valid,Cc1cccc(C)c1NC(=O)CN1CCCC1=O,Cc1cccc(C)c1NC(=O)CN1CCCC1=O,O=C(CN1CCCC1=O)Nc1ccccc1,0,,included_representative,M_d92cd1c8285e32b7,test
6714,TOX920,Nc1cccc2ccccc12,0.0,valid,Nc1cccc2ccccc12,Nc1cccc2ccccc12,c1ccc2ccccc2c1,0,,included_representative,M_b2a989a03b5c3751,test
6715,TOX921,Nc1ccc2ccccc2c1,0.0,valid,Nc1ccc2ccccc2c1,Nc1ccc2ccccc2c1,c1ccc2ccccc2c1,0,,included_representative,M_62f67169d942b64a,test
6716,TOX927,CCCCN(CCCC)C(=S)S[Ni]SC(=S)N(CCCC)CCCC,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
6717,TOX928,[Ni+2],,no_carbon_parent,,,,0,,missing_label,,
6718,TOX929,NC(=O)c1cccnc1,0.0,valid,NC(=O)c1cccnc1,NC(=O)c1cccnc1,c1ccncc1,0,,included_representative,M_99bec20b4efd1c5f,train
6719,TOX28629,CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,0.0,valid,CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_45cb767b6ccfd6d3,train
6720,TOX28626,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1,1.0,valid,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1,[N+]=C1C=CC(=C(c2ccccc2)c2ccccc2)C=C1,0,,included_representative,M_7ac0b19da1fc9989,train
6721,TOX28621,c1ccc(CCNc2nc(-c3ccccc3)cs2)cc1,,valid,c1ccc(CCNc2nc(-c3ccccc3)cs2)cc1,c1ccc(CCNc2nc(-c3ccccc3)cs2)cc1,c1ccc(CCNc2nc(-c3ccccc3)cs2)cc1,0,,missing_label,,
6722,TOX28620,Nc1nnnn1-c1ccccc1,0.0,valid,Nc1nnnn1-c1ccccc1,Nc1nnnn1-c1ccccc1,c1ccc(-n2cnnn2)cc1,0,,included_representative,M_9ec8127abe9530df,train
6723,TOX28623,CCCCCCCCCCCCCCCCCC(=O)O[AlH3](O)O,0.0,invalid_smiles,,,,0,,invalid_smiles,,
6724,TOX28622,CCOc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,0.0,valid,CCOc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,CCOc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,O=S(=O)(Nc1cccnn1)c1ccccc1,0,,included_representative,M_6f2631351ee8e604,test
6725,TOX25909,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1,,valid,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1,O=C(OCC1=NCCCN1)C(c1ccccc1)C1CCCCC1,0,,missing_label,,
6726,TOX25459,CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,0.0,valid,CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)[C@H]2SC1(C)C,CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C,O=C(Cc1ccccc1)NC1C(=O)N2CCSC12,0,,included_representative,M_529879060cfcbcae,calibration
6727,TOX2984,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,0.0,valid,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,O=c1cc[nH]c2nc(N3CCNCC3)ccc12,0,,included_representative,M_7ae642f9310a8d9e,test
6728,TOX25903,CO[C@H]1C[C@H](O[C@@H]2C(C)=CC[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OCC(=CC=C[C@@H]2C)[C@@]34O)O[C@@H](C)[C@@H]1O,,valid,CO[C@H]1C[C@H](O[C@@H]2C(C)=CC[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)C3C=C(C)C(=NO)[C@H]4OCC(=CC=C[C@@H]2C)[C@@]34O)O[C@@H](C)[C@@H]1O,COC1CC(OC2C(C)=CCC3CC(CC4(CCC(C)C(C5CCCCC5)O4)O3)OC(=O)C3C=C(C)C(=NO)C4OCC(=CC=CC2C)C34O)OC(C)C1O,N=C1C=CC2C(=O)OC3CC(CC=CC(OC4CCCCO4)CC=CC=C4COC1C42)OC1(CCCC(C2CCCCC2)O1)C3,0,,missing_label,,
6729,TOX25902,CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C,,valid,CCC(C(=O)C(C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H](C(CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C,CCC(C(=O)O)C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)O1,O=C(CCCC1CCCCO1)CC1CCCC2(C=CCC3(CCC(C4CCCCO4)O3)O2)O1,0,,missing_label,,
6730,TOX25901,CC(=O)Oc1cccc(O)c1,0.0,valid,CC(=O)Oc1cccc(O)c1,CC(=O)Oc1cccc(O)c1,c1ccccc1,0,,included_representative,M_011d2d551d47f2d6,train
6731,TOX25900,CNc1ccc(C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(=O)OC)C(CC(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)C=CC=CC=CC=CC=CC=CC=CC2C)O3)cc1,1.0,valid,CNc1ccc(C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(=O)OC)C(CC(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)C=CC=CC=CC=CC=CC=CC=CC2C)O3)cc1,CNc1ccc(C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(=O)OC)C(CC(OC4OC(C)C(O)C(N)C4O)C=CC=CC=CC=CC=CC=CC=CC2C)O3)cc1,O=C1CCCCCCCCCC2CCCC(CC(OC3CCCCO3)C=CC=CC=CC=CC=CC=CC=CCC(CCCCCC(=O)c3ccccc3)OC(=O)CCC1)O2,0,,included_representative,M_360254b90aa462fb,calibration
6732,TOX25907,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1.0,valid,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC21C,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_5fb14f01e77e0a77,train
6733,TOX25906,Cc1c(NC(C)C)c(=O)n(-c2ccccc2)n1C,0.0,valid,Cc1c(NC(C)C)c(=O)n(-c2ccccc2)n1C,Cc1c(NC(C)C)c(=O)n(-c2ccccc2)n1C,O=c1cc[nH]n1-c1ccccc1,0,,included_representative,M_8e92d8e291f12d9d,train
6734,TOX25453,CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C,0.0,valid,CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(N=CN3CCCCCC3)[C@H]2SC1(C)C,CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(N=CN3CCCCCC3)C2SC1(C)C,O=C1C(N=CN2CCCCCC2)C2SCCN12,0,,included_representative,M_a7c816524025c865,calibration
6735,TOX25904,COc1ccc2cc([C@H](C)CO)ccc2c1,0.0,valid,COc1ccc2cc([C@H](C)CO)ccc2c1,COc1ccc2cc(C(C)CO)ccc2c1,c1ccc2ccccc2c1,0,,included_representative,M_2b1475fd47934097,test
6736,TOX24648,CO[Si](CCCNc1ccccc1)(OC)OC,0.0,valid,CO[Si](CCCNc1ccccc1)(OC)OC,CO[Si](CCCNc1ccccc1)(OC)OC,c1ccccc1,0,,included_representative,M_d5580f2ca0899a8d,train
6737,TOX24647,C#CCN(C)Cc1ccccc1,0.0,valid,C#CCN(C)Cc1ccccc1,C#CCN(C)Cc1ccccc1,c1ccccc1,0,,included_representative,M_9ce39a62e681f967,train
6738,TOX3460,CN1C(=O)CC(c2ccccc2)C1=O,0.0,valid,Cn1c(O)cc(-c2ccccc2)c1O,Cn1c(O)cc(-c2ccccc2)c1O,c1ccc(-c2cc[nH]c2)cc1,0,,included_representative,M_f3213bca791aeaf6,train
6739,TOX3463,NC(Cc1ccccc1)C(=O)O,0.0,valid,NC(Cc1ccccc1)C(=O)O,NC(Cc1ccccc1)C(=O)O,c1ccccc1,0,,included_representative,M_4b6b1236f1c31d28,train
6740,TOX3462,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,,valid,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,c1ccc(N(CC2=NCCN2)c2ccccc2)cc1,0,,missing_label,,
6741,TOX1917,CCCCCC,0.0,valid,CCCCCC,CCCCCC,__ACYCLIC__,0,,included_representative,M_ea844d76d3339573,train
6742,TOX1916,CCCCCC(C)=O,0.0,valid,CCCCCC(C)=O,CCCCCC(C)=O,__ACYCLIC__,0,,included_representative,M_97dac650b8172aa3,train
6743,TOX1915,CCOC(=O)CCCCCCCCC(=O)OCC,0.0,valid,CCOC(=O)CCCCCCCCC(=O)OCC,CCOC(=O)CCCCCCCCC(=O)OCC,__ACYCLIC__,0,,included_representative,M_5bb578bc672f6b6d,train
6744,TOX1914,CC(=O)CCC(C)C,0.0,valid,CC(=O)CCC(C)C,CC(=O)CCC(C)C,__ACYCLIC__,0,,included_representative,M_d2e640ec6c308b6d,train
6745,TOX24646,CC1(C)COP(Oc2ccccc2)OC1,0.0,valid,CC1(C)COP(Oc2ccccc2)OC1,CC1(C)COP(Oc2ccccc2)OC1,c1ccc(OP2OCCCO2)cc1,0,,included_representative,M_3ac329243f880db1,calibration
6746,TOX7774,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Fe+3],0.0,valid,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,__ACYCLIC__,1,,consistent_duplicate_collapsed,M_6bfd1c3c84be32fe,train
6747,TOX7771,CCCCCCC(C)Nc1ccc(Nc2ccccc2)cc1,1.0,valid,CCCCCCC(C)Nc1ccc(Nc2ccccc2)cc1,CCCCCCC(C)Nc1ccc(Nc2ccccc2)cc1,c1ccc(Nc2ccccc2)cc1,0,,included_representative,M_7c17b5f82019d5a1,calibration
6748,TOX7770,C=CC(=O)NC(C)(C)CS(=O)(=O)O,0.0,valid,C=CC(=O)NC(C)(C)CS(=O)(=O)O,C=CC(=O)NC(C)(C)CS(=O)(=O)O,__ACYCLIC__,0,,included_representative,M_f1719891c6e0db3a,train
6749,TOX7773,C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C,1.0,valid,C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C,C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C,__ACYCLIC__,0,,included_representative,M_c413c13bbc24d162,train
6750,TOX7772,CC(CN)CCCN,0.0,valid,CC(CN)CCCN,CC(CN)CCCN,__ACYCLIC__,0,,included_representative,M_7c07fc5c8f82401e,train
6751,TOX3645,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,,valid,CN(C)C1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3CC12,O=C1CC(=O)C2C(=O)C3C(=O)c4ccccc4CC3CC2C1,0,,missing_label,,
6752,TOX3644,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CCC(=O)O2,0.0,valid,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12,CC12CCC3C(CCC4=CC(=O)C=CC43C)C1CCC(=O)O2,O=C1C=CC2C(=C1)CCC1C3CCC(=O)OC3CCC21,0,,included_representative,M_a72b0a0a001bc95a,train
6753,TOX3640,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,0.0,valid,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12,c1ccc2ccccc2c1,0,,included_representative,M_a748bde1fc39a376,test
6754,TOX3643,CC1(O)CCC(C(C)(C)O)CC1,0.0,valid,CC1(O)CCC(C(C)(C)O)CC1,CC1(O)CCC(C(C)(C)O)CC1,C1CCCCC1,0,,included_representative,M_daab7e878962a67b,calibration
6755,TOX3642,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,,valid,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,c1ccc(CCCCN2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1,0,,missing_label,,
6756,TOX24502,OCCOc1cccc(OCCO)c1,0.0,valid,OCCOc1cccc(OCCO)c1,OCCOc1cccc(OCCO)c1,c1ccccc1,0,,included_representative,M_1b718a1b303f4f66,train
6757,TOX24503,O=C1c2ccccc2C(=O)C1c1nc2ccccc2c(Br)c1O,1.0,valid,O=C1c2ccccc2C(=O)C1c1nc2ccccc2c(Br)c1O,O=C1c2ccccc2C(=O)C1c1nc2ccccc2c(Br)c1O,O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1,0,,included_representative,M_68777253c90201db,train
6758,TOX24504,O=[N+]([O-])O[Cd]O[N+](=O)[O-],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
6759,TOX24506,CC(=O)OCCc1ccccc1,0.0,valid,CC(=O)OCCc1ccccc1,CC(=O)OCCc1ccccc1,c1ccccc1,0,,included_representative,M_19363afa6fbd35ce,train
6760,TOX25029,CNCCCC12CCC(c3ccccc31)c1ccccc12,,valid,CNCCCC12CCC(c3ccccc31)c1ccccc12,CNCCCC12CCC(c3ccccc31)c1ccccc12,c1ccc2c(c1)C1CCC2c2ccccc21,0,,missing_label,,
6761,TOX24644,CC(C)N1C(=O)c2ccccc2C1=O,0.0,valid,CC(C)N1C(=O)c2ccccc2C1=O,CC(C)N1C(=O)c2ccccc2C1=O,O=C1NC(=O)c2ccccc21,0,,included_representative,M_d61f6e0809e79472,test
6762,TOX210,CCCCN(CCCCO)N=O,0.0,valid,CCCCN(CCCCO)N=O,CCCCN(CCCCO)N=O,__ACYCLIC__,0,,included_representative,M_a53dc6740a3c8e3c,train
6763,TOX211,CC(C)(C)c1cc(CO)cc(C(C)(C)C)c1O,1.0,valid,CC(C)(C)c1cc(CO)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(CO)cc(C(C)(C)C)c1O,c1ccccc1,0,,included_representative,M_d6f378adb9799352,train
6764,TOX212,Cc1ccc(O)c(C(C)(C)C)c1,,valid,Cc1ccc(O)c(C(C)(C)C)c1,Cc1ccc(O)c(C(C)(C)C)c1,c1ccccc1,0,,missing_label,,
6765,TOX213,CCCCN(N=O)C(=N)N[N+](=O)[O-],0.0,valid,CCCCN(N=O)C(=N)N[N+](=O)[O-],CCCCN(N=O)C(=N)N[N+](=O)[O-],__ACYCLIC__,0,,included_representative,M_2c5636a3bb285643,train
6766,TOX215,COc1ccc(O)c(C(C)(C)C)c1,1.0,valid,COc1ccc(O)c(C(C)(C)C)c1,COc1ccc(O)c(C(C)(C)C)c1,c1ccccc1,0,,included_representative,M_673842a10cc4f30d,train
6767,TOX216,Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,1.0,valid,Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,c1ccccc1,0,,included_representative,M_537da46e3f97094d,train
6768,TOX7617,COC(=O)C1CC(=O)C(C(=O)OC)CC1=O,0.0,valid,COC(O)=c1cc(O)c(=C(O)OC)cc1O,COC(O)=c1cc(O)c(=C(O)OC)cc1O,C=c1ccc(=C)cc1,0,,included_representative,M_4d537145fce34008,calibration
6769,TOX7615,CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl,0.0,valid,CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl,CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl,__ACYCLIC__,0,,included_representative,M_180dc576c753dc3f,train
6770,TOX21363,O=C(O)Cc1ccc(Cl)cc1Cl,0.0,valid,O=C(O)Cc1ccc(Cl)cc1Cl,O=C(O)Cc1ccc(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_1d76f2dcaa7d2ae4,train
6771,TOX21362,OCc1ccc(Cl)cc1Cl,0.0,valid,OCc1ccc(Cl)cc1Cl,OCc1ccc(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_344fe52aad108b1d,train
6772,TOX21361,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],0.0,valid,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_233cafe19c7f6b5c,train
6773,TOX21367,N#CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],1.0,valid,N#CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],N#CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_6daafdf2fb67c8a7,train
6774,TOX21366,COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0.0,valid,COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_69ff4ae529a664a4,train
6775,TOX24643,C[N+](C)(C)CC1CO1,0.0,valid,C[N+](C)(C)CC1CO1,C[N+](C)(C)CC1CO1,C1CO1,0,,included_representative,M_ff0ff87b01d5e6ad,test
6776,TOX21368,CCC1(C)NC(=O)NC1=O,0.0,valid,CCC1(C)NC(=O)NC1=O,CCC1(C)NC(=O)NC1=O,O=C1CNC(=O)N1,0,,included_representative,M_a27c2efb7f19d1ba,test
6777,TOX29288,CCCCCCCCN1C=CN(C)C1,,valid,CCCCCCCCN1C=CN(C)C1,CCCCCCCCN1C=CN(C)C1,C1=CNCN1,0,,missing_label,,
6778,TOX29285,CCC[N+]1(C)CCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,,multiple_carbon_fragments,,,,0,,missing_label,,
6779,TOX29286,CCOC(=O)C(Cl)C(C)=O,0.0,valid,CCOC(=O)C(Cl)C(C)=O,CCOC(=O)C(Cl)C(C)=O,__ACYCLIC__,0,,included_representative,M_ec539511bc367529,train
6780,TOX29287,O=C1Nc2ccc([N+](=O)[O-])cc2C1=O,1.0,valid,O=C1Nc2ccc([N+](=O)[O-])cc2C1=O,O=C1Nc2ccc([N+](=O)[O-])cc2C1=O,O=C1Nc2ccccc2C1=O,0,,included_representative,M_2b7ef44cefcdd6da,calibration
6781,TOX29280,O=c1[nH]c2ccccc2o1,0.0,valid,O=c1[nH]c2ccccc2o1,O=c1[nH]c2ccccc2o1,O=c1[nH]c2ccccc2o1,0,,included_representative,M_92b349928b9f40fc,test
6782,TOX29281,CCCC[n+]1cccc(C)c1.F[B-](F)(F)F,0.0,valid,CCCC[n+]1cccc(C)c1,CCCC[n+]1cccc(C)c1,c1cc[nH+]cc1,1,,consistent_duplicate_collapsed,M_7112f6cc549a2fd2,train
6783,TOX29282,COC(=O)C(C)=O,,valid,COC(=O)C(C)=O,COC(=O)C(C)=O,__ACYCLIC__,0,,missing_label,,
6784,TOX1804,CCOC(=O)c1ccc(N)cc1,0.0,valid,CCOC(=O)c1ccc(N)cc1,CCOC(=O)c1ccc(N)cc1,c1ccccc1,0,,included_representative,M_0968e3b228a25946,train
6785,TOX6691,CC(=O)OCC(COC(C)=O)OC(C)=O,0.0,valid,CC(=O)OCC(COC(C)=O)OC(C)=O,CC(=O)OCC(COC(C)=O)OC(C)=O,__ACYCLIC__,0,,included_representative,M_b66fbf1565b4af45,train
6786,TOX6694,CCCCC(CC)COC(C)=O,0.0,valid,CCCCC(CC)COC(C)=O,CCCCC(CC)COC(C)=O,__ACYCLIC__,0,,included_representative,M_8c01816a0ad2be3b,train
6787,TOX6697,CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC,0.0,valid,CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC,CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC,__ACYCLIC__,0,,included_representative,M_0d11c47430e1cd14,train
6788,TOX6698,C1CN(SSN2CCOCC2)CCO1,,valid,C1CN(SSN2CCOCC2)CCO1,C1CN(SSN2CCOCC2)CCO1,C1CN(SSN2CCOCC2)CCO1,0,,missing_label,,
6789,TOX25328,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,0.0,valid,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,c1ccc(CCNCCOc2ccccc2)cc1,0,,included_representative,M_3527c0ac3378f3ec,train
6790,TOX5926,CC(=O)C=Cc1ccc2c(c1)OCO2,0.0,valid,CC(=O)C=Cc1ccc2c(c1)OCO2,CC(=O)C=Cc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,,included_representative,M_043b13330b05128e,test
6791,TOX5924,O=Cc1ccc2c(c1)OCO2,0.0,valid,O=Cc1ccc2c(c1)OCO2,O=Cc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,,included_representative,M_071faf6498d43d64,test
6792,TOX5925,CC(=O)OCc1ccc2c(c1)OCO2,0.0,valid,CC(=O)OCc1ccc2c(c1)OCO2,CC(=O)OCc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,,included_representative,M_90bee4d5278927d1,test
6793,TOX5922,CC1CCC2CC1C2(C)C,0.0,valid,CC1CCC2CC1C2(C)C,CC1CCC2CC1C2(C)C,C1CC2CC(C1)C2,0,,included_representative,M_c549ebe3eb6de863,train
6794,TOX25322,CCNCC(O)c1cccc(O)c1,0.0,valid,CCNCC(O)c1cccc(O)c1,CCNCC(O)c1cccc(O)c1,c1ccccc1,0,,included_representative,M_c32ce00651db48a3,train
6795,TOX6961,Cc1ccc(O)c([N+](=O)[O-])c1,0.0,valid,Cc1ccc(O)c([N+](=O)[O-])c1,Cc1ccc(O)c([N+](=O)[O-])c1,c1ccccc1,0,,included_representative,M_b32f213e573a05bd,train
6796,TOX6967,O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1,0.0,valid,O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1,O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1,O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1,0,,included_representative,M_a14d6d2ff648bf25,train
6797,TOX25321,CC(CNC1CCCCC1)OC(=O)c1ccccc1,,valid,CC(CNC1CCCCC1)OC(=O)c1ccccc1,CC(CNC1CCCCC1)OC(=O)c1ccccc1,O=C(OCCNC1CCCCC1)c1ccccc1,0,,missing_label,,
6798,TOX25775,Cc1cc(C)c(NC(=O)C[C@H](CC(=O)[O-])c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1,,valid,Cc1cc(C)c(NC(=O)C[C@H](CC(=O)O)c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1,Cc1cc(C)c(NC(=O)CC(CC(=O)O)c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1,O=C(CCc1cccc2ccccc12)Nc1ccccc1C(=O)N1CCC2(CCCC2)CC1,0,,missing_label,,
6799,TOX22440,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(F)c(Cl)c1F,0.0,valid,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(F)c(Cl)c1F,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(F)c(Cl)c1F,O=C(NC(=O)c1ccccc1)Nc1ccccc1,0,,included_representative,M_d4e85946bba50b51,train
6800,TOX6562,CC(=O)CC(=O)Nc1ccccc1C,0.0,valid,CC(=O)CC(=O)Nc1ccccc1C,CC(=O)CC(=O)Nc1ccccc1C,c1ccccc1,0,,included_representative,M_05b9ad4cad64d308,train
6801,TOX26348,N[C@@H](COP(=O)(O)O)C(=O)O,0.0,valid,NC(COP(=O)(O)O)C(=O)O,NC(COP(=O)(O)O)C(=O)O,__ACYCLIC__,0,,included_representative,M_775b922e4bedc94b,train
6802,TOX26349,C[C@H](N)[C@H](O)c1ccc(O)c(O)c1,,valid,C[C@H](N)[C@H](O)c1ccc(O)c(O)c1,CC(N)C(O)c1ccc(O)c(O)c1,c1ccccc1,0,,missing_label,,
6803,TOX11591,COCC(=O)O,0.0,valid,COCC(=O)O,COCC(=O)O,__ACYCLIC__,0,,included_representative,M_22c0778865598f4c,train
6804,TOX26839,CC(C)c1ncc([N+](=O)[O-])n1C,0.0,valid,CC(C)c1ncc([N+](=O)[O-])n1C,CC(C)c1ncc([N+](=O)[O-])n1C,c1c[nH]cn1,0,,included_representative,M_67dd06261252d785,test
6805,TOX26832,CBr.CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
6806,TOX26341,CN/C(=N\C#N)NCCSCc1csc(N=C(N)N)n1,0.0,valid,CN=C(NC#N)NCCSCc1csc(=NC(=N)N)[nH]1,CN=C(NC#N)NCCSCc1csc(=NC(=N)N)[nH]1,N=c1[nH]ccs1,0,,included_representative,M_0095811986edbc17,test
6807,TOX26830,ClCc1ccccc1.O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
6808,TOX6560,O=C(O)c1cc2ccccc2cc1O,,valid,O=C(O)c1cc2ccccc2cc1O,O=C(O)c1cc2ccccc2cc1O,c1ccc2ccccc2c1,0,,missing_label,,
6809,TOX26836,CNC(C)C(O)c1ccc(O)cc1,0.0,valid,CNC(C)C(O)c1ccc(O)cc1,CNC(C)C(O)c1ccc(O)cc1,c1ccccc1,0,,included_representative,M_7ecfa11f614ec6c2,train
6810,TOX26345,NC(=O)CC[C@@H](N)C(=O)O,0.0,valid,NC(=O)CCC(N)C(=O)O,NC(=O)CCC(N)C(=O)O,__ACYCLIC__,0,,included_representative,M_1031bf54f4737d4c,train
6811,TOX26834,CCCCCCCCCCCCCC[n+]1ccc(C)cc1,1.0,valid,CCCCCCCCCCCCCC[n+]1ccc(C)cc1,CCCCCCCCCCCCCC[n+]1ccc(C)cc1,c1cc[nH+]cc1,0,,included_representative,M_6e86e26de7891e1c,train
6812,TOX26347,CC(C)C[C@@H](N)C(=O)O,0.0,valid,CC(C)CC(N)C(=O)O,CC(C)CC(N)C(=O)O,__ACYCLIC__,0,,included_representative,M_893953f7d3d1b02f,train
6813,TOX12869,O=[N+]([O-])c1ccc(F)cc1F,0.0,valid,O=[N+]([O-])c1ccc(F)cc1F,O=[N+]([O-])c1ccc(F)cc1F,c1ccccc1,0,,included_representative,M_286ee54b6d55db9e,train
6814,TOX1346,NNC(N)=S,0.0,valid,NNC(N)=S,NNC(N)=S,__ACYCLIC__,0,,included_representative,M_a99406e8be01bf7c,train
6815,TOX24884,C=CC(=O)OCC1CCCO1,0.0,valid,C=CC(=O)OCC1CCCO1,C=CC(=O)OCC1CCCO1,C1CCOC1,0,,included_representative,M_ca597d2b3057f774,calibration
6816,TOX24887,O=C(N=NC(=O)OCc1ccccc1)OCc1ccccc1,,valid,O=C(N=NC(=O)OCc1ccccc1)OCc1ccccc1,O=C(N=NC(=O)OCc1ccccc1)OCc1ccccc1,O=C(N=NC(=O)OCc1ccccc1)OCc1ccccc1,0,,missing_label,,
6817,TOX24886,O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21,0.0,valid,O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21,O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21,O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21,0,,included_representative,M_d95756cf95d39df6,train
6818,TOX24881,COC(=O)NCCC[Si](OC)(OC)OC,0.0,valid,COC(=O)NCCC[Si](OC)(OC)OC,COC(=O)NCCC[Si](OC)(OC)OC,__ACYCLIC__,0,,included_representative,M_655f2696b7bb345b,train
6819,TOX24880,CCCOCCOCCOCCO,0.0,valid,CCCOCCOCCOCCO,CCCOCCOCCOCCO,__ACYCLIC__,0,,included_representative,M_37c679c57f8a632b,train
6820,TOX24883,CCCCS(=O)(=O)Cl,0.0,valid,CCCCS(=O)(=O)Cl,CCCCS(=O)(=O)Cl,__ACYCLIC__,0,,included_representative,M_4fcfdc4c72cca15d,train
6821,TOX24882,C=C(C)C(=O)OCCOCCOC(=O)C(=C)C,0.0,valid,C=C(C)C(=O)OCCOCCOC(=O)C(=C)C,C=C(C)C(=O)OCCOCCOC(=O)C(=C)C,__ACYCLIC__,0,,included_representative,M_d0328f156f404b7c,train
6822,TOX24888,CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Ba+2],1.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
6823,TOX1348,NC(N)=S,0.0,valid,NC(N)=S,NC(N)=S,__ACYCLIC__,0,,included_representative,M_61c97a0e5bf59b60,train
6824,TOX9110,CCC(C)(O)CCCC(C)C,0.0,valid,CCC(C)(O)CCCC(C)C,CCC(C)(O)CCCC(C)C,__ACYCLIC__,0,,included_representative,M_7487dfa27844ae78,train
6825,TOX9117,c1ccc(-c2cccc(-c3ccccc3)c2)cc1,1.0,valid,c1ccc(-c2cccc(-c3ccccc3)c2)cc1,c1ccc(-c2cccc(-c3ccccc3)c2)cc1,c1ccc(-c2cccc(-c3ccccc3)c2)cc1,0,,included_representative,M_9befda2b08e772dc,calibration
6826,TOX4193,Cc1cc(Cl)ccc1OCCCC(=O)O,0.0,valid,Cc1cc(Cl)ccc1OCCCC(=O)O,Cc1cc(Cl)ccc1OCCCC(=O)O,c1ccccc1,0,,included_representative,M_eb325d00ba65a888,train
6827,TOX4194,Cc1cc(Cl)ccc1OC(C)C(=O)O,0.0,valid,Cc1cc(Cl)ccc1OC(C)C(=O)O,Cc1cc(Cl)ccc1OC(C)C(=O)O,c1ccccc1,0,,included_representative,M_db28f05c04cea254,train
6828,TOX4195,Cc1cc(Cl)ccc1OCC(=O)O,0.0,valid,Cc1cc(Cl)ccc1OCC(=O)O,Cc1cc(Cl)ccc1OCC(=O)O,c1ccccc1,0,,consistent_duplicate_collapsed,M_6c2631e09946bc11,train
6829,TOX4196,O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1,0.0,valid,O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1,O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_ffc7cb155dc29aae,calibration
6830,TOX1122,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,0.0,valid,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,O=C1NC(=O)C(c2ccccc2)C(=O)N1,0,,included_representative,M_de727e85f2cc4755,calibration
6831,TOX1123,CCC1(c2ccccc2)C(=O)N=C([O-])NC1=O,0.0,valid,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,O=C1NC(=O)C(c2ccccc2)C(=O)N1,0,,consistent_duplicate_collapsed,M_de727e85f2cc4755,calibration
6832,TOX1120,S=C=NCCc1ccccc1,,valid,S=C=NCCc1ccccc1,S=C=NCCc1ccccc1,c1ccccc1,0,,missing_label,,
6833,TOX4441,C=CCOC(=O)c1ccccc1N,0.0,valid,C=CCOC(=O)c1ccccc1N,C=CCOC(=O)c1ccccc1N,c1ccccc1,0,,included_representative,M_93999da93957b5b9,train
6834,TOX1126,c1ccc2c(c1)Nc1ccccc1S2,1.0,valid,c1ccc2c(c1)Nc1ccccc1S2,c1ccc2c(c1)Nc1ccccc1S2,c1ccc2c(c1)Nc1ccccc1S2,0,,included_representative,M_e6008ac24d413469,train
6835,TOX1124,Oc1ccccc1,0.0,valid,Oc1ccccc1,Oc1ccccc1,c1ccccc1,0,,included_representative,M_82b0491cd46906e0,train
6836,TOX1125,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,1.0,valid,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,O=C1OC(c2ccccc2)(c2ccccc2)c2ccccc21,0,,included_representative,M_8b6a078c20df8c97,train
6837,TOX5706,COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O,0.0,valid,COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O,COc1ccc(CCC(=O)c2c(O)cc(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)cc2O)cc1O,O=C(CCc1ccccc1)c1ccc(OC2OCCCC2OC2CCCCO2)cc1,0,,included_representative,M_c24a78274cfc6cc4,test
6838,TOX1128,CN(C)N=Nc1ccccc1,0.0,valid,CN(C)N=Nc1ccccc1,CN(C)N=Nc1ccccc1,c1ccccc1,0,,included_representative,M_bc73b00aba1fb2c1,train
6839,TOX1129,S=C=Nc1ccccc1,1.0,valid,S=C=Nc1ccccc1,S=C=Nc1ccccc1,c1ccccc1,0,,included_representative,M_83f4702feb382c65,train
6840,TOX7188,CC(=O)OC(C)OC(C)=O,0.0,valid,CC(=O)OC(C)OC(C)=O,CC(=O)OC(C)OC(C)=O,__ACYCLIC__,0,,included_representative,M_86fc66e1ac7443ac,train
6841,TOX13539,C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,,valid,CC=C1C(=O)C[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,CC=C1C(=O)CC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,C=C1C(=O)CC2C1CCC1C3CCC(=O)CC3=CCC21,0,,missing_label,M_8a556f4ed88fd94e,calibration
6842,TOX13538,C/C=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0,valid,CC=C1C(=O)C[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,CC=C1C(=O)CC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,C=C1C(=O)CC2C1CCC1C3CCC(=O)CC3=CCC21,0,,included_representative,M_8a556f4ed88fd94e,calibration
6843,TOX7181,CC(C)Cc1ccccc1,0.0,valid,CC(C)Cc1ccccc1,CC(C)Cc1ccccc1,c1ccccc1,0,,included_representative,M_c5004b1379ecc7bd,train
6844,TOX7186,CCOC(=O)Cl,0.0,valid,CCOC(=O)Cl,CCOC(=O)Cl,__ACYCLIC__,0,,included_representative,M_5dc75b78094cc126,train
6845,TOX7184,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,0.0,valid,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,O1[SiH2]O[SiH2]O[SiH2]O[SiH2]O[SiH2]1,0,,included_representative,M_f85beaa7d4cd4cbd,train
6846,TOX7185,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O1,0.0,valid,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O1,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O1,O1[SiH2]O[SiH2]O[SiH2]1,0,,included_representative,M_21454a3efb52eb34,test
6847,TOX3878,c1ccc2cc3ccccc3cc2c1,1.0,valid,c1ccc2cc3ccccc3cc2c1,c1ccc2cc3ccccc3cc2c1,c1ccc2cc3ccccc3cc2c1,0,,included_representative,M_6fb4cbeebf372106,train
6848,TOX24267,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O,0.0,valid,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)O,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)O,O=C(CNCCCc1ccccc1)N1CCc2ccccc2C1,0,,included_representative,M_a75bf93596b79009,train
6849,TOX24266,CNCC[C@@H](Oc1ccccc1C)c1ccccc1,0.0,valid,CNCC[C@@H](Oc1ccccc1C)c1ccccc1,CNCCC(Oc1ccccc1C)c1ccccc1,c1ccc(COc2ccccc2)cc1,0,,included_representative,M_f3afe36f48fd757a,train
6850,TOX24268,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,0.0,valid,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,c1ccc(C(c2ccccc2)N2CCNCC2)cc1,0,,included_representative,M_0373fc7447da0498,calibration
6851,TOX3870,Nc1ccncc1,0.0,valid,Nc1ccncc1,Nc1ccncc1,c1ccncc1,0,,included_representative,M_cec5078599fe0f06,train
6852,TOX3871,Cc1ccc(/N=C/N(C)/C=N/c2ccc(C)cc2C)c(C)c1,1.0,valid,Cc1ccc(/N=C/N(C)/C=N/c2ccc(C)cc2C)c(C)c1,Cc1ccc(N=CN(C)C=Nc2ccc(C)cc2C)c(C)c1,C(=Nc1ccccc1)NC=Nc1ccccc1,0,,included_representative,M_56e93df2e7e75a83,test
6853,TOX3875,NS(=O)(=O)[O-],0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
6854,TOX307,COCCl,0.0,valid,COCCl,COCCl,__ACYCLIC__,0,,included_representative,M_6f9669b5fe73c479,train
6855,TOX2690,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,0.0,valid,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,O=C(CCCN1CCC(c2ccccc2)CC1)c1ccccc1,0,,included_representative,M_12bc0626435b73cf,test
6856,TOX2692,Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2,,valid,Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2,Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2,c1ccc(C2=NCc3nncn3-c3sccc32)cc1,0,,missing_label,,
6857,TOX2699,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,0.0,valid,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_9a20edc3c8f19e0c,train
6858,TOX303,C[N+](C)(C)CCCl,0.0,valid,C[N+](C)(C)CCCl,C[N+](C)(C)CCCl,__ACYCLIC__,0,,included_representative,M_c06aefc8748934fe,train
6859,TOX28168,CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1,,valid,CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1,CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1,c1ccc(-c2ccccc2)cc1,0,,missing_label,,
6860,TOX28169,CCCCCCC(=O)c1ccccc1,0.0,valid,CCCCCCC(=O)c1ccccc1,CCCCCCC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_79836f2f681e3bd6,train
6861,TOX28162,CCC(C)(C)C1CCC(OC)CC1,0.0,valid,CCC(C)(C)C1CCC(OC)CC1,CCC(C)(C)C1CCC(OC)CC1,C1CCCCC1,0,,included_representative,M_5aa0477a2ec1a6a4,calibration
6862,TOX28163,Cc1ccc(S)cc1,0.0,valid,Cc1ccc(S)cc1,Cc1ccc(S)cc1,c1ccccc1,0,,included_representative,M_5cb9fb462861a341,train
6863,TOX28160,O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1,1.0,valid,O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1,O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_39a0b100c3af1485,train
6864,TOX28166,CCc1cc(Cc2cc(CC)c(N)c(CC)c2)cc(CC)c1N,,valid,CCc1cc(Cc2cc(CC)c(N)c(CC)c2)cc(CC)c1N,CCc1cc(Cc2cc(CC)c(N)c(CC)c2)cc(CC)c1N,c1ccc(Cc2ccccc2)cc1,0,,missing_label,,
6865,TOX28167,CCCCc1ccc(Cl)cc1,0.0,valid,CCCCc1ccc(Cl)cc1,CCCCc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_6e14533225b4fc54,train
6866,TOX28164,CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,1.0,valid,CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,c1ccccc1,0,,included_representative,M_7ef9f809774db472,train
6867,TOX28165,COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(C(C)C)=CC3=CC[C@@H]12,1.0,valid,COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12,COC(=O)C1(C)CCCC2(C)C3CCC(C(C)C)=CC3=CCC12,C1=CC2=CCC3CCCCC3C2CC1,0,,included_representative,M_2fbfd9c057f4ce5f,calibration
6868,TOX17197,C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O,,valid,CC(CS)C(=O)N1CCCC1C(=O)O,CC(CS)C(=O)N1CCCC1C(=O)O,C1CCNC1,0,,missing_label,,
6869,TOX6366,ClC(Cl)(Cl)c1ccc(C(Cl)(Cl)Cl)cc1,,valid,ClC(Cl)(Cl)c1ccc(C(Cl)(Cl)Cl)cc1,ClC(Cl)(Cl)c1ccc(C(Cl)(Cl)Cl)cc1,c1ccccc1,0,,missing_label,,
6870,TOX6368,O=C(O)c1ccccc1O,0.0,valid,O=C(O)c1ccccc1O,O=C(O)c1ccccc1O,c1ccccc1,0,,included_representative,M_659f55e41ad58b23,train
6871,TOX17511,CCOP(=S)(OCC)SCCl,0.0,valid,CCOP(=S)(OCC)SCCl,CCOP(=S)(OCC)SCCl,__ACYCLIC__,0,,included_representative,M_0e339d6f44300661,train
6872,TOX5310,CCNS(=O)(=O)c1ccc(C)cc1,0.0,valid,CCNS(=O)(=O)c1ccc(C)cc1,CCNS(=O)(=O)c1ccc(C)cc1,c1ccccc1,0,,included_representative,M_4f2b3f503733b8e9,train
6873,TOX5312,CCN1CCOCC1,0.0,valid,CCN1CCOCC1,CCN1CCOCC1,C1COCCN1,0,,included_representative,M_5d8b2cb75ab35973,train
6874,TOX5315,CCN(Cc1ccccc1)c1ccccc1,,valid,CCN(Cc1ccccc1)c1ccccc1,CCN(Cc1ccccc1)c1ccccc1,c1ccc(CNc2ccccc2)cc1,0,,missing_label,,
6875,TOX2474,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO,0.0,valid,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(C(=O)CO)CC[C@@H]12,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,0,,included_representative,M_cdd53d5a6a464fa4,test
6876,TOX2479,CCc1ccccc1O,0.0,valid,CCc1ccccc1O,CCc1ccccc1O,c1ccccc1,0,,included_representative,M_8ed115a478cc9e2e,train
6877,TOX5318,C=CC(=O)CC,,valid,C=CC(=O)CC,C=CC(=O)CC,__ACYCLIC__,0,,missing_label,,
6878,TOX3258,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,0.0,valid,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,O=C1NC(=O)C(c2ccccc2)C(=O)N1,0,,included_representative,M_694c25fe39a386d4,calibration
6879,TOX3254,Cc1ccccc1OCC(O)CO,0.0,valid,Cc1ccccc1OCC(O)CO,Cc1ccccc1OCC(O)CO,c1ccccc1,0,,included_representative,M_31783ebcde22e4eb,train
6880,TOX3255,COc1ccccc1OCC1CNC(=O)O1,0.0,valid,COc1ccccc1OCC1CNC(=O)O1,COc1ccccc1OCC1CNC(=O)O1,O=C1NCC(COc2ccccc2)O1,0,,included_representative,M_16fe773e9847c438,test
6881,TOX3252,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,0.0,valid,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,O=C(OC1CCC[NH2+]C1)C(c1ccccc1)c1ccccc1,0,,included_representative,M_5547d0872d28a0a1,test
6882,TOX12667,CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1,,valid,CC(C)C(C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1,O=C(Cc1ccccc1)OCc1cccc(Oc2ccccc2)c1,0,,missing_label,M_56b4de996c3fc499,test
6883,TOX28838,CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C,,valid,CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C,CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C,c1ccc(Cc2ccccc2)cc1,0,,missing_label,,
6884,TOX16515,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0.0,valid,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,CCC(=O)OC1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_971117f5c8fd7399,train
6885,TOX12005,CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1,1.0,valid,CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1ccc(O)cc1,O=C(C=CC=CC=CC=CC1=CCCCC1)Nc1ccccc1,0,,included_representative,M_407c6f6bd8631bde,calibration
6886,TOX17023,Nc1nc(N)c(N)c(N)n1,1.0,valid,Nc1nc(N)c(N)c(N)n1,Nc1nc(N)c(N)c(N)n1,c1cncnc1,0,,included_representative,M_565bb503b3acd8a9,test
6887,TOX21056,N=C(N)NCCC[C@H](N)C(=O)O,,valid,N=C(N)NCCCC(N)C(=O)O,N=C(N)NCCCC(N)C(=O)O,__ACYCLIC__,0,,missing_label,,
6888,TOX29341,CC[Ge](Cl)(CC)CC,0.0,unsupported_parent_element,,,,0,,unsupported_parent_element,,
6889,TOX29340,CCN1C=CN(C)C1C,0.0,valid,CCN1C=CN(C)C1C,CCN1C=CN(C)C1C,C1=CNCN1,0,,included_representative,M_52b26b973d2a9983,train
6890,TOX29343,CCCC[N+]1(C)CCCCC1.O=S(=O)([O-])C(F)(F)F,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
6891,TOX29342,O=Cc1cccc([N+](=O)[O-])c1,0.0,valid,O=Cc1cccc([N+](=O)[O-])c1,O=Cc1cccc([N+](=O)[O-])c1,c1ccccc1,0,,included_representative,M_1f42c3f3b0b482dc,train
6892,TOX26137,Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)OCCN(C)C)cc12,,valid,Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)OCCN(C)C)cc12,Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)OCCN(C)C)cc12,c1ccc(Cn2ccc3ccccc32)cc1,0,,missing_label,,
6893,TOX26640,C[C@@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,0.0,valid,CC(CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)CC1C(=O)O,CC(CSC(=O)c1ccccc1)C(=O)N1CC(Sc2ccccc2)CC1C(=O)O,O=C(SCCC(=O)N1CCC(Sc2ccccc2)C1)c1ccccc1,0,,included_representative,M_9520374866095e27,calibration
6894,TOX26643,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@H]12)c1csc(N)n1,0.0,valid,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1csc(N)n1,N=C(C(=O)NC1C(=O)N2C=CCSC12)c1cscn1,0,,included_representative,M_938c5aa092aa8bc2,calibration
6895,TOX26134,CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1,1.0,valid,CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1,CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1,O=C(c1ccccc1)c1coc2ccccc12,0,,included_representative,M_95266b84d5c44720,calibration
6896,TOX29349,CCC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
6897,TOX26139,CCN(CC)CCOc1ccccc1OC,0.0,valid,CCN(CC)CCOc1ccccc1OC,CCN(CC)CCOc1ccccc1OC,c1ccccc1,0,,included_representative,M_e7eab218570a48dd,train
6898,TOX26138,CCC1(c2ccccc2)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O,1.0,valid,CCC1(c2ccccc2)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O,CCC1(c2ccccc2)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O,O=C1NC(=O)N(C(=O)c2ccccc2)C(=O)C1c1ccccc1,0,,included_representative,M_207743a6c42d7178,train
6899,TOX26648,C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](O)C2CC2)C[C@@H](O)C[C@@H]1O,1.0,valid,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(O)C2CC2)CC(O)CC1O,C=C1CCCCC1=CC=C1CCCC2C(CC=CCC3CC3)CCC12,0,,included_representative,M_bc282ca291729f2a,train
6900,TOX4209,COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,0.0,valid,COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,__ACYCLIC__,0,,included_representative,M_2d374a44b70a7b10,train
6901,TOX20990,N#CC(C#N)=NNc1cccc(Cl)c1,1.0,valid,N#CC(C#N)=NNc1cccc(Cl)c1,N#CC(C#N)=NNc1cccc(Cl)c1,c1ccccc1,0,,included_representative,M_10be16bd398bc83e,train
6902,TOX4200,Cc1cccc(O)c1,0.0,valid,Cc1cccc(O)c1,Cc1cccc(O)c1,c1ccccc1,0,,included_representative,M_dbb37b9fe1142c69,train
6903,TOX4204,CSc1nnc(C(C)(C)C)c(=O)n1N,0.0,valid,CSc1nnc(C(C)(C)C)c(=O)n1N,CSc1nnc(C(C)(C)C)c(=O)n1N,O=c1cnnc[nH]1,0,,included_representative,M_ad3ef032f8a17559,calibration
6904,TOX4206,CCSC(=O)N1CCCCCC1,0.0,valid,CCSC(=O)N1CCCCCC1,CCSC(=O)N1CCCCCC1,C1CCCNCC1,0,,included_representative,M_70e9a26fe1d3c137,train
6905,TOX584,CCO,0.0,valid,CCO,CCO,__ACYCLIC__,0,,included_representative,M_ab1de819ede91df4,train
6906,TOX27614,CC(C)=CCC/C(C)=C/COC=O,0.0,valid,CC(C)=CCC/C(C)=C/COC=O,CC(C)=CCCC(C)=CCOC=O,__ACYCLIC__,0,,included_representative,M_d57293c462d3d9fc,train
6907,TOX27341,CN(C)C(=O)NC1(c2ccccc2)CCN(CCC[C@@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1,,valid,CN(C)C(=O)NC1(c2ccccc2)CCN(CCC[C@@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1,CN(C)C(=O)NC1(c2ccccc2)CCN(CCCC2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1,O=C(c1ccccc1)N1CCCC(CCCN2CCC(c3ccccc3)CC2)(c2ccccc2)C1,0,,missing_label,,
6908,TOX27347,CCN(CC)CCNc1ccc(CNC=O)c2sc3ccc(OC)cc3c(=O)c12,,valid,CCN(CC)CCNc1ccc(CNC=O)c2sc3ccc(OC)cc3c(=O)c12,CCN(CC)CCNc1ccc(CNC=O)c2sc3ccc(OC)cc3c(=O)c12,O=c1c2ccccc2sc2ccccc12,0,,missing_label,,
6909,TOX27346,N#C[C@@H]1CC(F)(F)CN1C(=O)CNC1CC2CCC(C1)N2c1ncccn1,,valid,N#C[C@@H]1CC(F)(F)CN1C(=O)CNC1CC2CCC(C1)N2c1ncccn1,N#CC1CC(F)(F)CN1C(=O)CNC1CC2CCC(C1)N2c1ncccn1,O=C(CNC1CC2CCC(C1)N2c1ncccn1)N1CCCC1,0,,missing_label,,
6910,TOX24598,CC(C)(CO)C(O)C(=O)NCCCO,0.0,valid,CC(C)(CO)C(O)C(=O)NCCCO,CC(C)(CO)C(O)C(=O)NCCCO,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_b50c5c800ee5f728,train
6911,TOX7407,CCOP(=O)(Cl)Cl,0.0,valid,CCOP(=O)(Cl)Cl,CCOP(=O)(Cl)Cl,__ACYCLIC__,0,,included_representative,M_321a22d78e90f19e,train
6912,TOX7403,CCCC[Sn](Cl)(CCCC)CCCC,1.0,unsupported_parent_element,,,,0,,unsupported_parent_element,,
6913,TOX7402,COC(=O)c1cccc(C(=O)OC)c1,0.0,valid,COC(=O)c1cccc(C(=O)OC)c1,COC(=O)c1cccc(C(=O)OC)c1,c1ccccc1,0,,included_representative,M_8989e9e598b0c60a,train
6914,TOX7400,COC(C)(OC)OC,,valid,COC(C)(OC)OC,COC(C)(OC)OC,__ACYCLIC__,0,,missing_label,,
6915,TOX26212,CC(C)CCC[C@@H](C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,0.0,valid,CC(C)CCC[C@@H](C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C,CC(C)CCCC(C)C1CC(=O)C2=C3CCC4CC(O)CCC4(C)C3CCC21C,O=C1CCC2CCC3C(=C12)CCC1CCCCC13,0,,included_representative,M_3078e885445b0b44,test
6916,TOX11294,CCOCC(=O)O,0.0,valid,CCOCC(=O)O,CCOCC(=O)O,__ACYCLIC__,0,,included_representative,M_216b0d80103d76ee,train
6917,TOX11290,CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C,1.0,valid,CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C,CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C,C1CCC2=C(C1)CCCC2,0,,included_representative,M_5f25389ce1fe2337,train
6918,TOX26740,O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21,1.0,valid,O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21,O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21,O=C1OC(OC(=O)c2cccnc2Nc2ccccc2)c2ccccc21,0,,included_representative,M_684c8acd1876aaa2,train
6919,TOX27517,CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCC,0.0,valid,CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCC,CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCC,__ACYCLIC__,0,,included_representative,M_81c8929afa95aea9,train
6920,TOX31438,Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1,,valid,Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1,Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1,c1cc(CCCOc2ccc(-c3ncon3)cc2)on1,0,,missing_label,,
6921,TOX31439,CC(C(=O)c1ccccc1)N(C)C,,valid,CC(C(=O)c1ccccc1)N(C)C,CC(C(=O)c1ccccc1)N(C)C,c1ccccc1,0,,missing_label,,
6922,TOX27510,CCCC(=O)OCc1ccccc1,0.0,valid,CCCC(=O)OCc1ccccc1,CCCC(=O)OCc1ccccc1,c1ccccc1,0,,included_representative,M_6287d4051de6b970,train
6923,TOX27511,CCCCCCCCCCCCCCCC(=O)OCC,0.0,valid,CCCCCCCCCCCCCCCC(=O)OCC,CCCCCCCCCCCCCCCC(=O)OCC,__ACYCLIC__,0,,included_representative,M_4cdf46f75a8ccc39,train
6924,TOX31432,CC1CCCCN1CCCOC(=O)c1ccc(OC2CCCCC2)cc1,,valid,CC1CCCCN1CCCOC(=O)c1ccc(OC2CCCCC2)cc1,CC1CCCCN1CCCOC(=O)c1ccc(OC2CCCCC2)cc1,O=C(OCCCN1CCCCC1)c1ccc(OC2CCCCC2)cc1,0,,missing_label,,
6925,TOX31433,Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CC2SC(=O)NC2=O)cc1,,valid,Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(Cc2sc(=O)[nH]c2O)cc1,Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(Cc2sc(=O)[nH]c2O)cc1,O=C(CCc1coc(-c2ccccc2)n1)c1ccc(Cc2c[nH]c(=O)s2)cc1,0,,missing_label,,
6926,TOX31430,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1,,valid,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1,O=C(Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1)c1ccccc1,0,,missing_label,,
6927,TOX26743,O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1,,valid,O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1,O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1,O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccccc2)CC1,0,,missing_label,,
6928,TOX31436,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,,valid,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,O=C(COc1ccccc1)OCCCOC(=O)COc1ccccc1,0,,missing_label,,
6929,TOX31437,CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1,,valid,CC(C)C(=O)OCc1cccc(OC(=O)C2N3C(=O)C(NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1,CC(C)C(=O)OCc1cccc(OC(=O)C2N3C(=O)C(NC(=O)Cc4ccccc4)C3SC2(C)C)c1,O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)Oc3ccccc3)CSC12,0,,missing_label,,
6930,TOX27518,c1ccc([C@H]2CN3CCSC3=N2)cc1,,valid,c1ccc([C@H]2CN3CCSC3=N2)cc1,c1ccc(C2CN3CCSC3=N2)cc1,c1ccc(C2CN3CCSC3=N2)cc1,0,,missing_label,,
6931,TOX27519,CCCCCCOC(=O)C(C)C,0.0,valid,CCCCCCOC(=O)C(C)C,CCCCCCOC(=O)C(C)C,__ACYCLIC__,0,,included_representative,M_08db6b423db02327,train
6932,TOX5557,COC(C)(C)CC(C)=O,0.0,valid,COC(C)(C)CC(C)=O,COC(C)(C)CC(C)=O,__ACYCLIC__,0,,included_representative,M_b4b1cf60aaf10a27,train
6933,TOX8033,CC(C)CCCCCCOC(=O)c1ccc(C(=O)OCCCCCCC(C)C)c(C(=O)OCCCCCCC(C)C)c1,0.0,valid,CC(C)CCCCCCOC(=O)c1ccc(C(=O)OCCCCCCC(C)C)c(C(=O)OCCCCCCC(C)C)c1,CC(C)CCCCCCOC(=O)c1ccc(C(=O)OCCCCCCC(C)C)c(C(=O)OCCCCCCC(C)C)c1,c1ccccc1,0,,included_representative,M_1ca7bb3e70c27bbc,train
6934,TOX5551,COc1ccccc1/C=C/C=O,0.0,valid,COc1ccccc1/C=C/C=O,COc1ccccc1C=CC=O,c1ccccc1,0,,included_representative,M_073ba2c0d328fb95,train
6935,TOX8030,CC1(C)CC(OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1,,valid,CC1(C)CC(OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1,CC1(C)CC(OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1,O=C(CCCCCCCCC(=O)OC1CCNCC1)OC1CCNCC1,0,,missing_label,,
6936,TOX5558,COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-],1.0,valid,COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-],COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-],O=C(Nc1ccccc1)c1ccccc1,0,,included_representative,M_af8adebdd3a08b41,test
6937,TOX21646,CC1=NN(c2cc(S(=O)(=O)[O-])ccc2Cl)C(=O)C1/N=N/c1ccccc1,0.0,valid,Cc1[nH]n(-c2cc(S(=O)(=O)O)ccc2Cl)c(=O)c1N=Nc1ccccc1,Cc1[nH]n(-c2cc(S(=O)(=O)O)ccc2Cl)c(=O)c1N=Nc1ccccc1,O=c1c(N=Nc2ccccc2)c[nH]n1-c1ccccc1,0,,included_representative,M_2f708a4f4e1f7866,test
6938,TOX21641,Cc1ccc(C)c(S(=O)(=O)O)c1,0.0,valid,Cc1ccc(C)c(S(=O)(=O)O)c1,Cc1ccc(C)c(S(=O)(=O)O)c1,c1ccccc1,0,,included_representative,M_4cb233fd7a63f3f1,train
6939,TOX21643,O=Cc1ccccc1S(=O)(=O)[O-],0.0,valid,O=Cc1ccccc1S(=O)(=O)O,O=Cc1ccccc1S(=O)(=O)O,c1ccccc1,0,,included_representative,M_595166c9a9eadb64,train
6940,TOX27778,NCCCC(O)(P(=O)([O-])O)P(=O)(O)O,,valid,NCCCC(O)(P(=O)(O)O)P(=O)(O)O,NCCCC(O)(P(=O)(O)O)P(=O)(O)O,__ACYCLIC__,0,,missing_label,,
6941,TOX27779,COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
6942,TOX27770,CN(C)CCOc1ccccc1Cc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,,multiple_carbon_fragments,,,,0,,missing_label,,
6943,TOX27776,Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCCCNC(=N)N)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1cnc[nH]1,0.0,valid,Cc1c(N)nc([C@H](CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)N[C@H](C)[C@@H](O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCCCN=C(N)N)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1cnc[nH]1,Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCCCN=C(N)N)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1cnc[nH]1,O=C(CCCNC(=O)C(NC(=O)c1ccncn1)C(OC1OCCCC1OC1CCCCO1)c1cnc[nH]1)NCC(=O)NCCc1nc(-c2nccs2)cs1,0,,included_representative,M_0ea0f34a56e6c6d3,test
6944,TOX27775,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,1.0,valid,CC(=O)[C@]1(O)C=C2C(=O)c3c(c(O)c4ccccc4c3O)C(=O)C2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1,CC(=O)C1(O)C=C2C(=O)c3c(c(O)c4ccccc4c3O)C(=O)C2C(OC2CC(N)C(O)C(C)O2)C1,O=C1C2=CCCC(OC3CCCCO3)C2C(=O)c2cc3ccccc3cc21,0,,included_representative,M_65534d407976f4dc,test
6945,TOX14150,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,,valid,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,O=C(CCCN1CCC(c2ccccc2)CC1)c1ccccc1,0,,missing_label,,
6946,TOX6115,c1ccc2c(c1)CCNC2,0.0,valid,c1ccc2c(c1)CCNC2,c1ccc2c(c1)CCNC2,c1ccc2c(c1)CCNC2,0,,included_representative,M_33083127c1f38268,test
6947,TOX6118,c1ccc2c(c1)CCCC2,0.0,valid,c1ccc2c(c1)CCCC2,c1ccc2c(c1)CCCC2,c1ccc2c(c1)CCCC2,0,,included_representative,M_6a4523c26b4e6510,train
6948,TOX6119,Cc1cc(C)c(C)c(C)c1,,valid,Cc1cc(C)c(C)c(C)c1,Cc1cc(C)c(C)c(C)c1,c1ccccc1,0,,missing_label,,
6949,TOX9329,COC(C)COC(C)COC(C)CO,0.0,valid,COC(C)COC(C)COC(C)CO,COC(C)COC(C)COC(C)CO,__ACYCLIC__,0,,included_representative,M_52d9deebd6ee45d6,train
6950,TOX5122,COC(=O)CCCC(=O)OC,0.0,valid,COC(=O)CCCC(=O)OC,COC(=O)CCCC(=O)OC,__ACYCLIC__,0,,included_representative,M_a4199e3d1264f86a,train
6951,TOX9320,CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1,1.0,valid,CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1,CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1,c1ccccc1,0,,included_representative,M_9b6fb8ae60c1f19f,train
6952,TOX9325,CCCCCC1C(=O)CCC1CC(=O)OC,0.0,valid,CCCCCC1C(=O)CCC1CC(=O)OC,CCCCCC1C(=O)CCC1CC(=O)OC,O=C1CCCC1,0,,included_representative,M_f8df6252db84f787,test
6953,TOX9327,C=CCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC=C)c(Br)c2)cc1Br,0.0,valid,C=CCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC=C)c(Br)c2)cc1Br,C=CCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC=C)c(Br)c2)cc1Br,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_a98ee7e7ff071f88,calibration
6954,TOX21918,OCCOCC#CCOCCO,,valid,OCCOCC#CCOCCO,OCCOCC#CCOCCO,__ACYCLIC__,0,,missing_label,,
6955,TOX21914,NCCOCCN,,valid,NCCOCCN,NCCOCCN,__ACYCLIC__,0,,missing_label,,
6956,TOX21916,CCCCOC(=O)C(=O)OCCCC,0.0,valid,CCCCOC(=O)C(=O)OCCCC,CCCCOC(=O)C(=O)OCCCC,__ACYCLIC__,0,,included_representative,M_bf9c228d23f1fd20,train
6957,TOX21917,OCCN(CCO)CCN(CCO)CCO,0.0,valid,OCCN(CCO)CCN(CCO)CCO,OCCN(CCO)CCN(CCO)CCO,__ACYCLIC__,0,,included_representative,M_3654789eb8edeb48,train
6958,TOX21913,CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,,valid,CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,c1ccc(C2(Cn3cncn3)OCCO2)cc1,0,,missing_label,,
6959,TOX1597,CCCCCCC=O,0.0,valid,CCCCCCC=O,CCCCCCC=O,__ACYCLIC__,0,,included_representative,M_ce58e95e786fc87e,train
6960,TOX25619,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,,valid,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,O=c1ccn(C2CC2)c2cc(N3CCNCC3)ccc12,0,,missing_label,,
6961,TOX25618,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,0.0,valid,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,CCCCN1CC(O)C(O)C(O)C1CO,C1CCNCC1,0,,included_representative,M_3eef38a1923366ef,test
6962,TOX25616,Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,0.0,valid,Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,Fc1ccc(C(c2ccc(F)cc2)N2CCN(CC=Cc3ccccc3)CC2)cc1,C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,,included_representative,M_decbe0d031b32f1b,calibration
6963,TOX25615,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,,valid,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,0,,missing_label,,
6964,TOX25614,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,,valid,CN1CC(C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)CC21,O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1CNC2Cc3c[nH]c4cccc(c34)C2C1,0,,missing_label,,
6965,TOX24384,CC(C)[C@@H]1CC[C@@H](C)CC1=O,0.0,valid,CC(C)C1CC[C@@H](C)CC1=O,CC1CCC(C(C)C)C(=O)C1,O=C1CCCCC1,0,,consistent_duplicate_collapsed,M_7543525c34eeafad,test
6966,TOX25611,COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2cc3c(cc2CCN1C)OCO3,0.0,valid,COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2cc3c(cc2CCN1C)OCO3,COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3,O=C1OC(C2NCCc3cc4c(cc32)OCO4)c2ccccc21,0,,included_representative,M_a457524c9f5a4a99,train
6967,TOX14528,CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nn12,0.0,valid,CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nn12,CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nn12,O=S(=O)(Nc1ccccc1)c1nc2ccncn2n1,0,,included_representative,M_2e9e6fdfd535870b,test
6968,TOX20208,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc([O-])c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,,valid,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,O=C1C=CC=CCCCCCCCCC=COC2Oc3ccc4cc(ccc4c3C2=O)N1,0,,missing_label,,
6969,TOX24382,Cc1ncsc1CCO,0.0,valid,Cc1ncsc1CCO,Cc1ncsc1CCO,c1cscn1,0,,included_representative,M_41d51fc8e8254961,train
6970,TOX24383,c1ccc(Sc2ccccc2)cc1,0.0,valid,c1ccc(Sc2ccccc2)cc1,c1ccc(Sc2ccccc2)cc1,c1ccc(Sc2ccccc2)cc1,0,,included_representative,M_debd7abf26c40eab,test
6971,TOX1590,CCCCCCCCCCCC(=O)O,0.0,valid,CCCCCCCCCCCC(=O)O,CCCCCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_19a08fb93a79c267,train
6972,TOX901,O=C(O)CCl,,valid,O=C(O)CCl,O=C(O)CCl,__ACYCLIC__,0,,missing_label,M_204c83ac13c46316,train
6973,TOX902,C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23,0.0,valid,CC1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23,CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23,O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23,0,,included_representative,M_c4f798acef36b19a,test
6974,TOX28394,CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21,0.0,valid,CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21,CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21,O=C1Nc2ccccc2Nc2ccccc21,0,,included_representative,M_fdb5ad6a8397f0aa,train
6975,TOX6653,O=C(Cl)c1ccc(C(=O)Cl)cc1,0.0,valid,O=C(Cl)c1ccc(C(=O)Cl)cc1,O=C(Cl)c1ccc(C(=O)Cl)cc1,c1ccccc1,0,,included_representative,M_e878a3b989c0dc0c,train
6976,TOX28989,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0.0,valid,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,O=c1ccn(C2CC2)c2cc(N3CC4CCCNC4C3)ccc12,0,,included_representative,M_00bf07372ac8e932,calibration
6977,TOX25922,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O,,valid,CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O,CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O,O=C1Nc2ccccc2CCC1NCCCc1ccccc1,0,,missing_label,,
6978,TOX25924,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0.0,valid,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,O=C(OCc1coc(=O)o1)c1cncn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0,,included_representative,M_9d4f58ccf3f7958a,train
6979,TOX25927,CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1,0.0,valid,CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1,CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1,c1ccc(C2CCC2)cc1,0,,included_representative,M_3a5dfbc3a4eab0e2,test
6980,TOX25929,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,0.0,valid,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,CC1OC(OCC2OC(Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12,0,,included_representative,M_0577fabe2e762b25,calibration
6981,TOX24388,CC1(C)CC(N)CC(C)(C)N1,,valid,CC1(C)CC(N)CC(C)(C)N1,CC1(C)CC(N)CC(C)(C)N1,C1CCNCC1,0,,missing_label,,
6982,TOX28608,CC(O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O,0.0,valid,CC(O)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(N)Cc2ccccc2)CSSCC(C(=O)N[C@H](CO)[C@@H](C)O)NC1=O,CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C(N)Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1,O=C1CNC(=O)CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)CCc2ccccc2)CSSCCN1,0,,included_representative,M_85e9a5c694204eca,train
6983,TOX24698,CCC(C)SSC(C)CC,,valid,CCC(C)SSC(C)CC,CCC(C)SSC(C)CC,__ACYCLIC__,0,,missing_label,,
6984,TOX24690,Cc1cccc(OCCOc2cccc(C)c2)c1,,valid,Cc1cccc(OCCOc2cccc(C)c2)c1,Cc1cccc(OCCOc2cccc(C)c2)c1,c1ccc(OCCOc2ccccc2)cc1,0,,missing_label,,
6985,TOX24691,CC(C)c1ccc2sc3ccccc3c(=O)c2c1,,valid,CC(C)c1ccc2sc3ccccc3c(=O)c2c1,CC(C)c1ccc2sc3ccccc3c(=O)c2c1,O=c1c2ccccc2sc2ccccc12,0,,missing_label,,
6986,TOX24696,O=C(CCN1CC1)OCC(CO)(COC(=O)CCN1CC1)COC(=O)CCN1CC1,0.0,valid,O=C(CCN1CC1)OCC(CO)(COC(=O)CCN1CC1)COC(=O)CCN1CC1,O=C(CCN1CC1)OCC(CO)(COC(=O)CCN1CC1)COC(=O)CCN1CC1,O=C(CCN1CC1)OCC(COC(=O)CCN1CC1)COC(=O)CCN1CC1,0,,included_representative,M_3a6db25d503b2114,test
6987,TOX24697,C#CC(O)C(CC)CCCC,0.0,valid,C#CC(O)C(CC)CCCC,C#CC(O)C(CC)CCCC,__ACYCLIC__,0,,included_representative,M_0c4d380365262a9f,train
6988,TOX1665,CCCCCCCCCCCCCC=O,0.0,valid,CCCCCCCCCCCCCC=O,CCCCCCCCCCCCCC=O,__ACYCLIC__,0,,included_representative,M_15da48960ee45324,train
6989,TOX1667,O=CC(Br)(Br)Br,,valid,O=CC(Br)(Br)Br,O=CC(Br)(Br)Br,__ACYCLIC__,0,,missing_label,,
6990,TOX1666,CCCCCCCCCCCCCC(=O)O,0.0,valid,CCCCCCCCCCCCCC(=O)O,CCCCCCCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_6c71b8e3bdf1bda0,train
6991,TOX1660,ClC1=C(Cl)C1(Cl)Cl,0.0,valid,ClC1=C(Cl)C1(Cl)Cl,ClC1=C(Cl)C1(Cl)Cl,C1=CC1,0,,included_representative,M_f5d41f153e3e2395,test
6992,TOX1668,O=C(O)C(Br)(Br)Br,0.0,valid,O=C(O)C(Br)(Br)Br,O=C(O)C(Br)(Br)Br,__ACYCLIC__,0,,included_representative,M_ed139ad3bf96777e,train
6993,TOX2315,C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1,1.0,valid,C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1,CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1,O=C1OCCCCCCCCCCc2ccccc21,0,,included_representative,M_476a08ef3a1d1391,train
6994,TOX2310,O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,,valid,O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,O=c1c(-c2ccccc2)coc2ccccc12,0,,missing_label,,
6995,TOX2311,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1,1.0,valid,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1,O=c1c(-c2ccccc2)coc2ccccc12,0,,included_representative,M_9661f4a58960309d,train
6996,TOX2312,CCCCCCCCc1ccc(O)cc1,1.0,valid,CCCCCCCCc1ccc(O)cc1,CCCCCCCCc1ccc(O)cc1,c1ccccc1,0,,included_representative,M_cbe9af794068ed75,train
6997,TOX1937,CCCCCCCO,0.0,valid,CCCCCCCO,CCCCCCCO,__ACYCLIC__,0,,included_representative,M_ca8f78da4d573c00,train
6998,TOX1936,N#CCCCCC#N,0.0,valid,N#CCCCCC#N,N#CCCCCC#N,__ACYCLIC__,0,,included_representative,M_5b1697cec2b5ad4a,train
6999,TOX1931,CCCCCCO,0.0,valid,CCCCCCO,CCCCCCO,__ACYCLIC__,0,,included_representative,M_a0ebc1a7eeb18ccb,train
7000,TOX1930,CCCCCCN,,valid,CCCCCCN,CCCCCCN,__ACYCLIC__,0,,missing_label,,
7001,TOX1932,OCCNCCO,0.0,valid,OCCNCCO,OCCNCCO,__ACYCLIC__,0,,included_representative,M_996f02c38d9c086e,train
7002,TOX7798,C=C(C)CNCC,0.0,valid,C=C(C)CNCC,C=C(C)CNCC,__ACYCLIC__,0,,included_representative,M_ac4bea70f2c3519c,train
7003,TOX7797,CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC,0.0,valid,CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC,CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC,__ACYCLIC__,0,,included_representative,M_4e6982d7a7b4094c,train
7004,TOX7795,N#Cc1nc(Cl)c(Cl)c(Cl)c1Cl,,valid,N#Cc1nc(Cl)c(Cl)c(Cl)c1Cl,N#Cc1nc(Cl)c(Cl)c(Cl)c1Cl,c1ccncc1,0,,missing_label,,
7005,TOX7793,O=C1c2ccccc2C(=O)N1SC1CCCCC1,1.0,valid,O=C1c2ccccc2C(=O)N1SC1CCCCC1,O=C1c2ccccc2C(=O)N1SC1CCCCC1,O=C1c2ccccc2C(=O)N1SC1CCCCC1,0,,included_representative,M_4f99c4760b6b61b7,train
7006,TOX7792,CC[Si](OC(C)=O)(OC(C)=O)OC(C)=O,0.0,valid,CC[Si](OC(C)=O)(OC(C)=O)OC(C)=O,CC[Si](OC(C)=O)(OC(C)=O)OC(C)=O,__ACYCLIC__,0,,included_representative,M_e81b0f1d83ffca99,train
7007,TOX13276,CCCOCC(C)OCC(C)O,0.0,valid,CCCOCC(C)OCC(C)O,CCCOCC(C)OCC(C)O,__ACYCLIC__,0,,included_representative,M_9f5f47c5304470b2,train
7008,TOX7790,O=C1c2ccccc2C(=O)N1CCl,0.0,valid,O=C1c2ccccc2C(=O)N1CCl,O=C1c2ccccc2C(=O)N1CCl,O=C1NC(=O)c2ccccc21,0,,included_representative,M_6c433ed83e039e48,test
7009,TOX24528,O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1,,valid,O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1,O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1,O=C1Nc2ccccc2C1(c1ccccc1)c1ccccc1,0,,missing_label,,
7010,TOX24526,CCOc1ccc(NC(=O)CC(C)=O)cc1,0.0,valid,CCOc1ccc(NC(=O)CC(C)=O)cc1,CCOc1ccc(NC(=O)CC(C)=O)cc1,c1ccccc1,0,,included_representative,M_b7ac0db93c3bee56,train
7011,TOX24527,O=C(CS)OCCOC(=O)CS,0.0,valid,O=C(CS)OCCOC(=O)CS,O=C(CS)OCCOC(=O)CS,__ACYCLIC__,0,,included_representative,M_23e0a6abf4397668,train
7012,TOX24525,CC(O)C(=O)O[Hg]c1ccccc1,,multiple_carbon_fragments,,,,0,,missing_label,,
7013,TOX24522,CCN(CC)C(=O)N(CC)CC,0.0,valid,CCN(CC)C(=O)N(CC)CC,CCN(CC)C(=O)N(CC)CC,__ACYCLIC__,0,,included_representative,M_9dfd66b00d15186d,train
7014,TOX24523,Cc1ccc(N)cc1S(=O)(=O)O,0.0,valid,Cc1ccc(N)cc1S(=O)(=O)O,Cc1ccc(N)cc1S(=O)(=O)O,c1ccccc1,0,,included_representative,M_c26cb43890decb50,train
7015,TOX24520,CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(Br)=C1)c1cc(Br)c(O)c(Br)c1,1.0,valid,CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(Br)=C1)c1cc(Br)c(O)c(Br)c1,CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(Br)=C1)c1cc(Br)c(O)c(Br)c1,O=C1C=CC(=C(c2ccccc2)c2ccccc2)C=C1,0,,included_representative,M_05e87d3f308d0c2b,calibration
7016,TOX12278,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,,valid,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C=O)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1,C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24,0,,missing_label,,
7017,TOX21349,COC(=O)COc1ccc(Cl)cc1Cl,0.0,valid,COC(=O)COc1ccc(Cl)cc1Cl,COC(=O)COc1ccc(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_ed46d37038f1efa0,train
7018,TOX278,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,,valid,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,c1ccccc1,0,,missing_label,,
7019,TOX279,C=C(C)CCl,0.0,valid,C=C(C)CCl,C=C(C)CCl,__ACYCLIC__,0,,included_representative,M_841159e39008f1a7,train
7020,TOX25433,CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,,valid,CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,O=C(SC=CNCc1cncnc1)c1ccccc1,0,,missing_label,,
7021,TOX276,O=C1OC(O)C(C(Cl)Cl)=C1Cl,,valid,O=C1OC(O)C(C(Cl)Cl)=C1Cl,O=C1OC(O)C(C(Cl)Cl)=C1Cl,O=C1C=CCO1,0,,missing_label,,
7022,TOX274,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,,valid,CC(=O)O[C@]1(C(C)=O)CC[C@H]2C3=CC(Cl)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,CC(=O)OC1(C(C)=O)CCC2C3=CC(Cl)=C4CC(=O)CCC4(C)C3CCC21C,O=C1CCC2C(=CC=C3C4CCCC4CCC32)C1,0,,missing_label,,
7023,TOX275,Nc1ccc(Oc2ccc(Cl)cc2)cc1,0.0,valid,Nc1ccc(Oc2ccc(Cl)cc2)cc1,Nc1ccc(Oc2ccc(Cl)cc2)cc1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_2ca230cd2ebfc89f,train
7024,TOX29118,Cc1cc(O)ccc1N,1.0,valid,Cc1cc(O)ccc1N,Cc1cc(O)ccc1N,c1ccccc1,0,,included_representative,M_65258110a4b33284,train
7025,TOX29116,Nc1ccc2c3c(cccc13)-c1ccccc1-2,,valid,Nc1ccc2c3c(cccc13)-c1ccccc1-2,Nc1ccc2c3c(cccc13)-c1ccccc1-2,c1ccc2c(c1)-c1cccc3cccc-2c13,0,,missing_label,,
7026,TOX29117,Cc1cccc(O)c1N,0.0,valid,Cc1cccc(O)c1N,Cc1cccc(O)c1N,c1ccccc1,0,,included_representative,M_e985bc4ea4fd3c92,train
7027,TOX29110,CCCCCCCCCCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F,1.0,valid,CCCCCCCCCCCCCCCCn1cc[n+](C)c1,CCCCCCCCCCCCCCCCn1cc[n+](C)c1,c1c[nH+]c[nH]1,1,,included_representative,M_9eeb33ff8973aba6,test
7028,TOX29111,CCCCCCCCCCl,0.0,valid,CCCCCCCCCCl,CCCCCCCCCCl,__ACYCLIC__,0,,included_representative,M_06e1a0b9e400d58f,train
7029,TOX29112,N#Cc1cc2ccccc2c2ccccc12,,valid,N#Cc1cc2ccccc2c2ccccc12,N#Cc1cc2ccccc2c2ccccc12,c1ccc2c(c1)ccc1ccccc12,0,,missing_label,,
7030,TOX12498,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,1.0,valid,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_a2f78b58ab2c0bd5,train
7031,TOX12493,CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1,0.0,valid,CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1,CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1,c1ccc(OCn2cncn2)cc1,0,,included_representative,M_84db1abb31c8f394,test
7032,TOX12497,O=C(O)COc1nc(Cl)c(Cl)cc1Cl,,valid,O=C(O)COc1nc(Cl)c(Cl)cc1Cl,O=C(O)COc1nc(Cl)c(Cl)cc1Cl,c1ccncc1,0,,missing_label,,
7033,TOX1118,Nc1ccc(N=Nc2ccccc2)c(N)n1,1.0,valid,Nc1ccc(N=Nc2ccccc2)c(N)n1,Nc1ccc(N=Nc2ccccc2)c(N)n1,c1ccc(N=Nc2cccnc2)cc1,0,,included_representative,M_52738f4366b3808e,train
7034,TOX7899,Cc1cccc(S(=O)(=O)[O-])c1C,,valid,Cc1cccc(S(=O)(=O)O)c1C,Cc1cccc(S(=O)(=O)O)c1C,c1ccccc1,0,,missing_label,,
7035,TOX5494,CCCCCCCCCCCCOCC1CO1,0.0,valid,CCCCCCCCCCCCOCC1CO1,CCCCCCCCCCCCOCC1CO1,C1CO1,0,,included_representative,M_6e97acc30a6c0e52,test
7036,TOX5492,CCCCCCCCCCCCCl,0.0,valid,CCCCCCCCCCCCCl,CCCCCCCCCCCCCl,__ACYCLIC__,0,,included_representative,M_9d5b236778d761b6,train
7037,TOX5491,CCCCCCCCCCCC(=O)N(CCO)CCO,0.0,valid,CCCCCCCCCCCC(=O)N(CCO)CCO,CCCCCCCCCCCC(=O)N(CCO)CCO,__ACYCLIC__,0,,included_representative,M_e77febfcb78ee7fa,train
7038,TOX26589,C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3C=C,0.0,valid,C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)=C(C)C5=CCC(=O)O)c(CCC(=O)O)c4C)=C(C)C3=CC,C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)=C(C)C5=CCC(=O)O)c(CCC(=O)O)c4C)=C(C)C3=CC,[CH]=C1C=c2cc3ccc(cc4nc(cc5ccc(cc1n2)[nH]5)=CC4=C)[nH]3,0,,included_representative,M_46d694fb809364f9,train
7039,TOX26580,CC(C)CCOC(=O)c1ccc(N(C)C)cc1,0.0,valid,CC(C)CCOC(=O)c1ccc(N(C)C)cc1,CC(C)CCOC(=O)c1ccc(N(C)C)cc1,c1ccccc1,0,,included_representative,M_2fc1dc3c3e422736,train
7040,TOX26586,Oc1cc(O)cc(O)c1,0.0,valid,Oc1cc(O)cc(O)c1,Oc1cc(O)cc(O)c1,c1ccccc1,0,,included_representative,M_1660a9e85fdbb415,train
7041,TOX26584,O=c1[nH]c(=O)c2ccccc2o1,0.0,valid,O=c1[nH]c(=O)c2ccccc2o1,O=c1[nH]c(=O)c2ccccc2o1,O=c1[nH]c(=O)c2ccccc2o1,0,,included_representative,M_244bed82ff3bd21c,calibration
7042,TOX26585,O=C(O)c1ccc(OCCCOc2ccc(C(=O)O)cc2)cc1,0.0,valid,O=C(O)c1ccc(OCCCOc2ccc(C(=O)O)cc2)cc1,O=C(O)c1ccc(OCCCOc2ccc(C(=O)O)cc2)cc1,c1ccc(OCCCOc2ccccc2)cc1,0,,included_representative,M_0736e5735398510a,calibration
7043,TOX6946,C=CC(C)(CCC=C(C)C)OC(C)=O,0.0,valid,C=CC(C)(CCC=C(C)C)OC(C)=O,C=CC(C)(CCC=C(C)C)OC(C)=O,__ACYCLIC__,0,,included_representative,M_6f14cfa4e89bb98d,train
7044,TOX6943,OCC(CO)(CO)CO,0.0,valid,OCC(CO)(CO)CO,OCC(CO)(CO)CO,__ACYCLIC__,0,,included_representative,M_8d188af261cfcbeb,train
7045,TOX28658,O=C(O)C(=O)Nc1cccc(-c2nnn[nH]2)c1,0.0,valid,O=C(O)C(=O)Nc1cccc(-c2nn[nH]n2)c1,O=C(O)C(=O)Nc1cccc(-c2nn[nH]n2)c1,c1ccc(-c2nn[nH]n2)cc1,0,,included_representative,M_fafb8c23ae009fd5,train
7046,TOX1114,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,1.0,valid,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,0,,included_representative,M_d9fdab810753d757,test
7047,TOX14091,CCCCC(=O)Cl,0.0,valid,CCCCC(=O)Cl,CCCCC(=O)Cl,__ACYCLIC__,0,,included_representative,M_50ea4fa508fd27b1,train
7048,TOX28659,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,,valid,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,c1ccc(Nc2nccc(Nc3ccc4c[nH]nc4c3)n2)cc1,0,,missing_label,,
7049,TOX29808,CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C,0.0,valid,CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C,CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C,c1ncc2nc[nH]c2n1,0,,included_representative,M_99e03b0726a83587,calibration
7050,TOX29807,CC(=O)N[C@H]([C@@H](O)CC(=O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO,0.0,valid,CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O,CC(=O)NC(C(O)CC(=O)C(=O)O)C(O)C(O)C(O)CO,__ACYCLIC__,0,,included_representative,M_0c64fc63384e8047,train
7051,TOX29805,O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@@](OC(=O)C=Cc2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@@H]1O,0.0,valid,O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@@](OC(=O)C=Cc2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@@H]1O,O=C(C=Cc1ccc(O)c(O)c1)OC1CC(OC(=O)C=Cc2ccc(O)c(O)c2)(C(=O)O)CC(O)C1O,O=C(C=Cc1ccccc1)OC1CCCC(OC(=O)C=Cc2ccccc2)C1,0,,included_representative,M_0fb26be7d2c9a198,train
7052,TOX26363,CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(=O)O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1,1.0,valid,COC(C(=O)C(O)C(C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(=O)O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)C1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1,COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(OC)C(C)O5)C(OC(=O)O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(OC(C)=O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1,O=C1c2cc3ccc(OC4CC(OC5CCCCO5)CCO4)cc3cc2CCC1OC1CC(OC2CC(OC3CCCCO3)CCO2)CCO1,0,,included_representative,M_8c001a96b959321e,test
7053,TOX26360,CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O,0.0,valid,CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O,CCCCCCC(=O)CCCCCCC=CCC(O)C(O)C(N)(CO)C(=O)O,__ACYCLIC__,0,,included_representative,M_56c6a133d47182de,train
7054,TOX26361,CCC1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=C[C@]2(C)OC2C1C,0.0,valid,CCC1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)CC(C)C(=O)C=C[C@]2(C)OC2C1C,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C,O=C1C=CC2OC2CCOC(=O)CCCC(OC2CCCCO2)CCC1,0,,included_representative,M_27e78ff3db3ffaae,calibration
7055,TOX27185,CC(C)CCOC(=O)c1ccccc1,0.0,valid,CC(C)CCOC(=O)c1ccccc1,CC(C)CCOC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_d44ec1b16d48d970,train
7056,TOX27184,Cc1cc(C)c(C)c(O)c1,1.0,valid,Cc1cc(C)c(C)c(O)c1,Cc1cc(C)c(C)c(O)c1,c1ccccc1,0,,included_representative,M_d0fc67ab7ee391b3,train
7057,TOX27187,CCC(=O)OCCC(C)CCC=C(C)C,0.0,valid,CCC(=O)OCCC(C)CCC=C(C)C,CCC(=O)OCCC(C)CCC=C(C)C,__ACYCLIC__,0,,included_representative,M_7a93f494ee4c0a25,train
7058,TOX27186,CC(C)COC(=O)c1ccccc1O,0.0,valid,CC(C)COC(=O)c1ccccc1O,CC(C)COC(=O)c1ccccc1O,c1ccccc1,0,,included_representative,M_dbec028171980b3d,train
7059,TOX27180,CC(C)CCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC(C)C)c(C(=O)OCCCCCCCC(C)C)c1,0.0,valid,CC(C)CCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC(C)C)c(C(=O)OCCCCCCCC(C)C)c1,CC(C)CCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC(C)C)c(C(=O)OCCCCCCCC(C)C)c1,c1ccccc1,0,,included_representative,M_f26ec28440e3cc9a,train
7060,TOX27183,CCCCCCCCCCCC(=O)O.OCCN(CCO)CCO,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
7061,TOX27182,CCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCC,0.0,valid,CCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCC,CCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCC,__ACYCLIC__,0,,included_representative,M_1e17b8778c4da356,train
7062,TOX27189,CCCCCCCCCCOC(C)=O,0.0,valid,CCCCCCCCCCOC(C)=O,CCCCCCCCCCOC(C)=O,__ACYCLIC__,0,,included_representative,M_cc56bb0c712fba8f,train
7063,TOX27188,CC(=O)OCCC1CCCCC1,0.0,valid,CC(=O)OCCC1CCCCC1,CC(=O)OCCC1CCCCC1,C1CCCCC1,0,,included_representative,M_3064cefb49452f10,calibration
7064,TOX1320,COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,,valid,COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,c1ccccc1,0,,missing_label,,
7065,TOX1322,CCN(CC)C(=S)SSC(=S)N(CC)CC,1.0,valid,CCN(CC)C(=S)SSC(=S)N(CC)CC,CCN(CC)C(=S)SSC(=S)N(CC)CC,__ACYCLIC__,0,,included_representative,M_5ef5fef234fae98d,train
7066,TOX25228,CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1,,valid,CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,c1ccccc1,0,,missing_label,,
7067,TOX1327,CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21,1.0,valid,CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21,CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21,C1=CC2c3ccccc3OCC2CC1,0,,included_representative,M_907fe202859665c4,train
7068,TOX1328,C1CCOC1,0.0,valid,C1CCOC1,C1CCOC1,C1CCOC1,0,,included_representative,M_92623ccd36bc322b,calibration
7069,TOX25229,CN1C(C)(C)CCCC1(C)C,0.0,valid,CN1C(C)(C)CCCC1(C)C,CN1C(C)(C)CCCC1(C)C,C1CCNCC1,0,,included_representative,M_0504a157d5dd07ee,test
7070,TOX6625,CC1=CCC(C(C)(C)O)CC1,0.0,valid,CC1=CCC(C(C)(C)O)CC1,CC1=CCC(C(C)(C)O)CC1,C1=CCCCC1,0,,included_representative,M_27b4bd7a9647c7d2,calibration
7071,TOX9136,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccccc1,0.0,valid,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccccc1,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccccc1,c1ccc(CNc2ccccc2)cc1,0,,included_representative,M_363803e169c8d621,test
7072,TOX9133,CC(=O)c1ccc(O)cc1,0.0,valid,CC(=O)c1ccc(O)cc1,CC(=O)c1ccc(O)cc1,c1ccccc1,0,,included_representative,M_c69af49093c741ce,train
7073,TOX25223,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1,0.0,valid,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1,c1ccc(CC2=NCCN2)cc1,0,,included_representative,M_ba988f58ecb80994,calibration
7074,TOX22500,F[Sn](c1ccccc1)(c1ccccc1)c1ccccc1,1.0,unsupported_parent_element,,,,1,,unsupported_parent_element,,
7075,TOX24251,CCOc1ccc(O)cc1,0.0,valid,CCOc1ccc(O)cc1,CCOc1ccc(O)cc1,c1ccccc1,0,,included_representative,M_b6a3ba93c56de33d,train
7076,TOX17541,O=S1(=O)OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,,valid,O=S1(=O)OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,O=S1(=O)OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,O=S1(=O)OCC2C3C=CC(C3)C2CO1,0,,missing_label,,
7077,TOX17545,CCSCc1ccccc1OC(=O)NC,,valid,CCSCc1ccccc1OC(=O)NC,CCSCc1ccccc1OC(=O)NC,c1ccccc1,0,,missing_label,,
7078,TOX1498,Brc1nc2ccccc2s1,0.0,valid,Brc1nc2ccccc2s1,Brc1nc2ccccc2s1,c1ccc2scnc2c1,0,,included_representative,M_c80b42becb0dcc28,test
7079,TOX1499,CCC(C)Br,0.0,valid,CCC(C)Br,CCC(C)Br,__ACYCLIC__,0,,included_representative,M_f97a1a5b8ac40c66,train
7080,TOX1492,N#CCc1ccccc1,0.0,valid,N#CCc1ccccc1,N#CCc1ccccc1,c1ccccc1,0,,included_representative,M_335aadd732e14bee,train
7081,TOX13098,O=C(O)c1ccc(CO)o1,0.0,valid,O=C(O)c1ccc(CO)o1,O=C(O)c1ccc(CO)o1,c1ccoc1,0,,included_representative,M_b44a14a9a92d6e73,calibration
7082,TOX1491,N#Cc1ccccc1,0.0,valid,N#Cc1ccccc1,N#Cc1ccccc1,c1ccccc1,0,,included_representative,M_f7baa28500cc392d,train
7083,TOX1496,N#CCBr,0.0,valid,N#CCBr,N#CCBr,__ACYCLIC__,0,,included_representative,M_2a7ceb047f2fede5,train
7084,TOX1495,O=C(O)CBr,0.0,valid,O=C(O)CBr,O=C(O)CBr,__ACYCLIC__,0,,included_representative,M_b80543948a7e5f74,train
7085,TOX28285,CN1CC(O)C2=C/C(=N/NC(N)=O)C(=O)C=C21,0.0,valid,CN1CC(O)c2cc(N=NC(N)=O)c(O)cc21,CN1CC(O)c2cc(N=NC(N)=O)c(O)cc21,c1ccc2c(c1)CCN2,0,,included_representative,M_f26660e592c94b1d,calibration
7086,TOX28988,Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1,0.0,valid,Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1,Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1,O=C(CCCN1CCC(c2ccccc2)CC1)c1ccccc1,0,,included_representative,M_53b4a7a395eddc6d,test
7087,TOX13511,O=S(=O)(O)F,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
7088,TOX13512,C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0.0,valid,C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,CC1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3(F)C(O)CC21C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_af82e9505ab3d227,train
7089,TOX28980,N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2Br)c(Br)c1,0.0,valid,N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2Br)c(Br)c1,N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2Br)c(Br)c1,c1ccc(OCCCOc2ccccc2)cc1,0,,included_representative,M_8a0063841f2d259f,calibration
7090,TOX28983,CN1[C@H]2CCC[C@@H]1C[C@H](NC(=O)c1nn(C)c3ccccc13)C2,0.0,valid,CN1[C@@H]2CCC[C@H]1C[C@@H](NC(=O)c1nn(C)c3ccccc13)C2,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2,O=C(NC1CC2CCCC(C1)N2)c1n[nH]c2ccccc12,0,,included_representative,M_e81c1d3517133162,train
7091,TOX13519,O=C(Cl)/C=C/C(=O)Cl,0.0,valid,O=C(Cl)/C=C/C(=O)Cl,O=C(Cl)C=CC(=O)Cl,__ACYCLIC__,0,,included_representative,M_3ce2561cd294341e,train
7092,TOX28985,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCC[C@H]2O,0.0,valid,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCC[C@H]2O,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O,O=c1c(CCN2CCC(c3noc4ccccc34)CC2)cnc2n1CCCC2,0,,included_representative,M_8bb1197960ef0da4,train
7093,TOX28986,COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1,,valid,COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1,COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1,c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)cc1,0,,missing_label,,
7094,TOX28987,CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,0.0,valid,CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,c1ccccc1,0,,included_representative,M_fec2b922e8839ee4,train
7095,TOX24207,O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I,,valid,O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I,O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I,O=C1OC2(c3ccccc3Oc3ccccc32)c2ccccc21,0,,missing_label,,
7096,TOX24206,Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1,,multiple_carbon_fragments,,,,0,,missing_label,,
7097,TOX24205,COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C,0.0,valid,COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C,COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C,c1ccc(C[SH+]c2nc3ccccc3[nH]2)nc1,0,,included_representative,M_1cc477c64854dbea,calibration
7098,TOX24204,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,,valid,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2C1C(C)C,c1ccc2c(c1)CCC(CCNCCCc1nc3ccccc3[nH]1)C2,0,,missing_label,,
7099,TOX24203,CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1,1.0,valid,CCc1ccc(CCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)nc1,CCc1ccc(CCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)nc1,O=c1[nH]cc(Cc2ccc(OCCc3ccccn3)cc2)s1,0,,included_representative,M_ef641fb4f68038ae,calibration
7100,TOX24202,CCCCCCCCOC(C)=O,0.0,valid,CCCCCCCCOC(C)=O,CCCCCCCCOC(C)=O,__ACYCLIC__,0,,included_representative,M_d2b508bf7ec9e65c,train
7101,TOX24201,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,,multiple_carbon_fragments,,,,0,,missing_label,,
7102,TOX24200,O=C(O)CCSCCC(=O)O,0.0,valid,O=C(O)CCSCCC(=O)O,O=C(O)CCSCCC(=O)O,__ACYCLIC__,0,,included_representative,M_1f92e4b4fca63f69,train
7103,TOX24208,Cc1nc[nH]c1CN1CCc2c(c3ccccc3n2C)C1=O,0.0,valid,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O,O=C1c2c([nH]c3ccccc23)CCN1Cc1c[nH]cn1,0,,included_representative,M_000870d55d2ef975,train
7104,TOX2679,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12,0.0,valid,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,O=C(O)CCCCC1SCC2NC(=O)NC21,O=C1NC2CSCC2N1,0,,included_representative,M_b24e031ecf2cbd97,test
7105,TOX2678,C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,1.0,valid,C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,O=C(CCS(=O)(=O)c1ccccc1)Nc1ccccc1,0,,included_representative,M_f03edcebae747884,train
7106,TOX2676,CC(C[N+](C)(C)C)OC(N)=O,0.0,valid,CC(C[N+](C)(C)C)OC(N)=O,CC(C[N+](C)(C)C)OC(N)=O,__ACYCLIC__,0,,included_representative,M_5863336457cda2bb,train
7107,TOX2674,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,0.0,valid,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,c1ccc(CCOCC2CC2)cc1,0,,included_representative,M_e3e17968e84eb538,train
7108,TOX2673,CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1.0,valid,CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC21C,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,,consistent_duplicate_collapsed,M_11002ee5f67d8082,train
7109,TOX2671,CCCC(=O)O[C@]1(C(=O)COC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1.0,valid,CCCC(=O)O[C@]1(C(=O)COC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,CCCC(=O)OC1(C(=O)COC(=O)CC)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC21C,O=C1C=CC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_3e25e0790bef7ac0,train
7110,TOX20343,O=C(CBr)OCc1ccccc1,0.0,valid,O=C(CBr)OCc1ccccc1,O=C(CBr)OCc1ccccc1,c1ccccc1,0,,included_representative,M_4fe30cb4c7b7a02a,train
7111,TOX28181,CCCCCc1ccc(Cl)cc1,0.0,valid,CCCCCc1ccc(Cl)cc1,CCCCCc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_9691fb0a591318b1,train
7112,TOX28182,O=P(O)(Oc1ccccc1)Oc1ccccc1,0.0,valid,O=P(O)(Oc1ccccc1)Oc1ccccc1,O=P(O)(Oc1ccccc1)Oc1ccccc1,O=[PH](Oc1ccccc1)Oc1ccccc1,0,,included_representative,M_c63e0c69c4ea1af1,train
7113,TOX28183,COC(=O)c1ccccc1C,0.0,valid,COC(=O)c1ccccc1C,COC(=O)c1ccccc1C,c1ccccc1,0,,included_representative,M_41c70ae4399dcadc,train
7114,TOX28184,CC(C)(C)C(=O)c1ccccc1,0.0,valid,CC(C)(C)C(=O)c1ccccc1,CC(C)(C)C(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_f68a171bd4df1610,train
7115,TOX28185,O=C(Oc1ccccc1)c1ccccc1,0.0,valid,O=C(Oc1ccccc1)c1ccccc1,O=C(Oc1ccccc1)c1ccccc1,O=C(Oc1ccccc1)c1ccccc1,0,,included_representative,M_4324e925570ad7d1,test
7116,TOX28186,CCOC(=O)c1ccc(C)cc1,0.0,valid,CCOC(=O)c1ccc(C)cc1,CCOC(=O)c1ccc(C)cc1,c1ccccc1,0,,included_representative,M_6afdf610179609a7,train
7117,TOX6309,Cc1cc(C)cc(N)c1,0.0,valid,Cc1cc(C)cc(N)c1,Cc1cc(C)cc(N)c1,c1ccccc1,0,,included_representative,M_1aa621b1d38a32c6,train
7118,TOX9868,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,,valid,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O,O=C(Nc1ccccc1)c1c[nH]c(-c2ccccc2)c1-c1ccccc1,0,,missing_label,,
7119,TOX6303,Cc1cc(C2(c3cc(C)c(O)cc3C)OS(=O)(=O)c3ccccc32)c(C)cc1O,1.0,valid,Cc1cc(C2(c3cc(C)c(O)cc3C)OS(=O)(=O)c3ccccc32)c(C)cc1O,Cc1cc(C2(c3cc(C)c(O)cc3C)OS(=O)(=O)c3ccccc32)c(C)cc1O,O=S1(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc21,0,,included_representative,M_f96916ee67bb7b6c,train
7120,TOX6302,Cc1ccc(S(=O)(=O)[O-])cc1C,0.0,valid,Cc1ccc(S(=O)(=O)O)cc1C,Cc1ccc(S(=O)(=O)O)cc1C,c1ccccc1,0,,included_representative,M_b4a00828a660241b,train
7121,TOX6307,Cc1cccc(C)c1N,0.0,valid,Cc1cccc(C)c1N,Cc1cccc(C)c1N,c1ccccc1,0,,included_representative,M_94028d0820b0c944,train
7122,TOX6306,Cc1ccc(C)c(N)c1,,valid,Cc1ccc(C)c(N)c1,Cc1ccc(C)c(N)c1,c1ccccc1,0,,missing_label,,
7123,TOX6304,Cc1cccc(N)c1C,,valid,Cc1cccc(N)c1C,Cc1cccc(N)c1C,c1ccccc1,0,,missing_label,,
7124,TOX26550,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,,valid,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,c1cncc(CSSCc2cccnc2)c1,0,,missing_label,,
7125,TOX2413,CC=Cc1ccc(O)c(OC)c1,,valid,CC=Cc1ccc(O)c(OC)c1,CC=Cc1ccc(O)c(OC)c1,c1ccccc1,0,,missing_label,,
7126,TOX5371,FC(F)(F)C(Cl)Br,0.0,valid,FC(F)(F)C(Cl)Br,FC(F)(F)C(Cl)Br,__ACYCLIC__,0,,included_representative,M_4c91c4a81264dbc9,train
7127,TOX5370,O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1,0.0,valid,O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1,O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1,c1ccccc1,0,,included_representative,M_0d841aba6b4e2629,train
7128,TOX2417,CCCCOC(=O)c1ccc(N)cc1,0.0,valid,CCCCOC(=O)c1ccc(N)cc1,CCCCOC(=O)c1ccc(N)cc1,c1ccccc1,0,,included_representative,M_88934fe553983617,train
7129,TOX2415,Cc1ccc2c(C)cccc2c1,,valid,Cc1ccc2c(C)cccc2c1,Cc1ccc2c(C)cccc2c1,c1ccc2ccccc2c1,0,,missing_label,,
7130,TOX3239,CCC(C)C(C)(COC(N)=O)COC(N)=O,,valid,CCC(C)C(C)(COC(N)=O)COC(N)=O,CCC(C)C(C)(COC(N)=O)COC(N)=O,__ACYCLIC__,0,,missing_label,,
7131,TOX3231,CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,1.0,valid,CCN(CC)C(=O)C1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,CCN(CC)C(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,C1=C2c3cccc4[nH]cc(c34)CC2NCC1,0,,included_representative,M_0c1e063f4db07238,test
7132,TOX3235,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.0,valid,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,OCC(O)C(O)C(O)C(O)CO,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_710d9f107aeadb86,train
7133,TOX25558,CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,,valid,CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1,0,,missing_label,,
7134,TOX25559,CCNCC.O=S(=O)(O)c1cc(O)ccc1O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
7135,TOX12645,Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F,,valid,Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F,Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F,O=c1[nH]cnn1-c1ccccc1,0,,missing_label,,
7136,TOX12390,OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl,1.0,valid,OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl,OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl,c1ccc(C(c2ccccc2)c2cncnc2)cc1,0,,included_representative,M_1159732b94001fa5,calibration
7137,TOX12392,CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1,0.0,valid,CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1,CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1,c1ccc(Oc2nc3ccccc3o2)cc1,0,,consistent_duplicate_collapsed,M_7af8fc9ceef4c8bd,train
7138,TOX12393,CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1,,valid,CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1,CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1,c1ccc(Oc2ccccc2)cc1,0,,missing_label,,
7139,TOX25550,COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O,0.0,valid,COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O,COc1c(O)cc2c(c1O)C1OC(CO)C(O)C(O)C1OC2=O,O=C1OC2CCCOC2c2ccccc21,0,,included_representative,M_6934b19993d9cf23,train
7140,TOX25551,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12,0.0,valid,Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C(C(=O)O)C(C)(C)S[C@H]12,Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,O=C(NC1C(=O)N2CCSC12)c1conc1-c1ccccc1,0,,included_representative,M_fc02cb4137b2d4f0,calibration
7141,TOX25552,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-],,valid,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,CC(=O)OC1CC2(C)C(CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)C1=C(CCC=C(C)C)C(=O)O,C=C1CCC2C1CCC1C3CCCCC3CCC21,0,,missing_label,,
7142,TOX12398,N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2,,valid,N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2,N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2,c1cc2c(c(-c3cc[nH]c3)c1)OCO2,0,,missing_label,,
7143,TOX25555,CCN(CC)C(=O)N1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
7144,TOX25556,CCN(CC)CCc1nc(-c2ccccc2)no1.O=C(O)CC(O)(CC(=O)O)C(=O)O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
7145,TOX25557,CN1[C@H]2CC[C@@H]1C[C@H](OC1c3ccccc3CCc3ccccc31)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O,,multiple_carbon_fragments,,,,0,,missing_label,,
7146,TOX6997,COc1ccc(C=O)cc1,0.0,valid,COc1ccc(C=O)cc1,COc1ccc(C=O)cc1,c1ccccc1,0,,included_representative,M_a62f868f402662a1,train
7147,TOX14776,COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl,1.0,valid,COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl,COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl,c1ccccc1,0,,included_representative,M_2d30b4ed10f7318a,train
7148,TOX14773,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1,0.0,valid,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1,O=C(NC(=O)c1ccccc1)Nc1ccccc1,0,,included_representative,M_3fbd0865936e7c5d,train
7149,TOX12544,CCCOC(=O)c1ccc(C(=O)OCCC)nc1,0.0,valid,CCCOC(=O)c1ccc(C(=O)OCCC)nc1,CCCOC(=O)c1ccc(C(=O)OCCC)nc1,c1ccncc1,0,,included_representative,M_be25dd0892979456,train
7150,TOX6773,CC(O)CCO,0.0,valid,CC(O)CCO,CC(O)CCO,__ACYCLIC__,0,,included_representative,M_6413e1218b117384,train
7151,TOX6775,O=C(O)CCS,0.0,valid,O=C(O)CCS,O=C(O)CCS,__ACYCLIC__,0,,included_representative,M_62e064d033c4a747,train
7152,TOX29327,CCCC[n+]1ccc(C)cc1.O=S(=O)([O-])C(F)(F)F,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
7153,TOX29326,CCC[N+]1(C)CCCCC1.F[B-](F)(F)F,0.0,valid,CCC[N+]1(C)CCCCC1,CCC[N+]1(C)CCCCC1,C1CC[NH2+]CC1,1,,included_representative,M_c57dc96081d76b12,calibration
7154,TOX29324,CC(=O)C1CCCCC1=O,0.0,valid,CC(=O)C1CCCCC1=O,CC(=O)C1CCCCC1=O,O=C1CCCCC1,0,,included_representative,M_250c05e9e8385a8e,test
7155,TOX29322,CCCC[n+]1cccc(C)c1.O=S(=O)([O-])C(F)(F)F,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
7156,TOX29321,CCCCN1C=CN(C)C1,0.0,valid,CCCCN1C=CN(C)C1,CCCCN1C=CN(C)C1,C1=CNCN1,0,,included_representative,M_18a8dbef4509ec7e,train
7157,TOX12549,CC1(C(=O)Nc2ccc(O)c(Cl)c2Cl)CCCCC1,1.0,valid,CC1(C(=O)Nc2ccc(O)c(Cl)c2Cl)CCCCC1,CC1(C(=O)Nc2ccc(O)c(Cl)c2Cl)CCCCC1,O=C(Nc1ccccc1)C1CCCCC1,0,,included_representative,M_04dc25ee088f919d,calibration
7158,TOX29329,CCC[N+]1(C)CCCCC1,0.0,valid,CCC[N+]1(C)CCCCC1,CCC[N+]1(C)CCCCC1,C1CC[NH2+]CC1,0,,consistent_duplicate_collapsed,M_c57dc96081d76b12,calibration
7159,TOX29328,CCCC[N+]1(C)CCCCC1.F[B-](F)(F)F,0.0,valid,CCCC[N+]1(C)CCCCC1,CCCC[N+]1(C)CCCCC1,C1CC[NH2+]CC1,1,,consistent_duplicate_collapsed,M_cf70aac81bb9dd84,calibration
7160,TOX4222,N=C(N)N[N+](=O)[O-],0.0,valid,N=C(N)N[N+](=O)[O-],N=C(N)N[N+](=O)[O-],__ACYCLIC__,0,,included_representative,M_b92add0d6701bebc,train
7161,TOX4955,CC(C)(C)OOC(C)(C)C,0.0,valid,CC(C)(C)OOC(C)(C)C,CC(C)(C)OOC(C)(C)C,__ACYCLIC__,0,,included_representative,M_4e2a5ac8cf394099,train
7162,TOX4956,CCC(C)Nc1ccc(NC(C)CC)cc1,1.0,valid,CCC(C)Nc1ccc(NC(C)CC)cc1,CCC(C)Nc1ccc(NC(C)CC)cc1,c1ccccc1,0,,included_representative,M_5fa6d750d3b17f2a,train
7163,TOX4952,CCCCNCCCC,,valid,CCCCNCCCC,CCCCNCCCC,__ACYCLIC__,0,,missing_label,,
7164,TOX4953,CCCCN(CCO)CCCC,,valid,CCCCN(CCO)CCCC,CCCCN(CCO)CCCC,__ACYCLIC__,0,,missing_label,,
7165,TOX23892,O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1,0.0,valid,O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1,O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1,C1=C(c2ccccc2)CCN(CCCCc2c[nH]c3ccccc23)C1,0,,included_representative,M_e54b7e5800a854b8,train
7166,TOX23897,CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2,,valid,CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2,CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2,c1ccc(C(OC2CC3CCC(C2)N3)c2ccccc2)cc1,0,,missing_label,,
7167,TOX23896,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,0.0,valid,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,c1ccc(C2CNCCc3ccccc32)cc1,0,,included_representative,M_a7ccdb0038d81e04,train
7168,TOX23895,Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1,,valid,Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1,Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1,C1=C(c2ccccc2)CCN(CCCCc2c[nH]c3ccccc23)C1,0,,missing_label,,
7169,TOX28566,C[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C)C(C)(C)O,1.0,valid,C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C,CC(C=CC(C)C(C)(C)O)C1CCC2C(=CC=C3CC(O)CC(O)C3)CCCC21C,C(C=C1CCCC2CCCC12)=C1CCCCC1,0,,included_representative,M_702a69062e2a61e3,train
7170,TOX24664,CCOC(=O)NNc1nncc2ccccc12,0.0,valid,CCOC(=O)NNc1nncc2ccccc12,CCOC(=O)NNc1nncc2ccccc12,c1ccc2cnncc2c1,0,,included_representative,M_18ec3634d83863ae,train
7171,TOX24667,CC(C)(C)NCCNC(C)(C)C,,valid,CC(C)(C)NCCNC(C)(C)C,CC(C)(C)NCCNC(C)(C)C,__ACYCLIC__,0,,missing_label,,
7172,TOX28565,CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1,,valid,CCCCC(F)(F)[C@@]1(O)CC[C@@H]2C(CCCCCCC(=O)O)C(=O)C[C@H]2O1,CCCCC(F)(F)C1(O)CCC2C(CC(=O)C2CCCCCCC(=O)O)O1,O=C1CC2CCCOC2C1,0,,missing_label,,
7173,TOX28562,CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)OC/C=C(\C)CCC=C(C)C,,valid,CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)OC/C=C(\C)CCC=C(C)C,CC(C)=CCCC(C)=CCCC(C)=CCCC(=O)OCC=C(C)CCC=C(C)C,__ACYCLIC__,0,,missing_label,,
7174,TOX28563,CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl,0.0,valid,CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl,CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl,O=C(c1ccccc1)c1ccccc1-n1ccnc1,0,,included_representative,M_ddcb622f27542a2a,train
7175,TOX7429,OC1CCCCCCCCCCC1,1.0,valid,OC1CCCCCCCCCCC1,OC1CCCCCCCCCCC1,C1CCCCCCCCCCC1,0,,included_representative,M_6b60f40c7c9acf5f,calibration
7176,TOX28560,CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,,valid,CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,CC(C)(C)CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC12C,O=C1C=CC2C(=CCC3C2CCC2C3CC3OCOC32)C1,0,,missing_label,,
7177,TOX28561,CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O,0.0,valid,CCCCS(=O)(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O,CCCCS(=O)(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O,c1ccc(OCCCCC2CCNCC2)cc1,0,,included_representative,M_9e032540c460ffed,train
7178,TOX7425,COC(=O)c1ccc(C(=O)O)cc1,0.0,valid,COC(=O)c1ccc(C(=O)O)cc1,COC(=O)c1ccc(C(=O)O)cc1,c1ccccc1,0,,included_representative,M_7f324ea35e687312,train
7179,TOX7427,CN(C)CCOCCO,0.0,valid,CN(C)CCOCCO,CN(C)CCOCCO,__ACYCLIC__,0,,included_representative,M_de03e114a04a7807,train
7180,TOX26119,CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12,0.0,valid,CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12,CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12,c1ccc2ccccc2c1,0,,included_representative,M_a328bdd5ee01ae91,test
7181,TOX26118,Cc1ccc(S(=O)(=O)NC(=O)N[C@@H](C)Cc2ccccc2)cc1,0.0,valid,Cc1ccc(S(=O)(=O)NC(=O)N[C@@H](C)Cc2ccccc2)cc1,Cc1ccc(S(=O)(=O)NC(=O)NC(C)Cc2ccccc2)cc1,O=C(NCCc1ccccc1)NS(=O)(=O)c1ccccc1,0,,included_representative,M_a151eb01544a8354,calibration
7182,TOX26110,Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1,0.0,valid,Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1,Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1,O=S(=O)(NCc1ccccc1)c1ccccc1,0,,included_representative,M_9bcaaa45ecd73322,train
7183,TOX26113,CC=CC=NNC(=O)c1ccncc1,0.0,valid,CC=CC=NNC(=O)c1ccncc1,CC=CC=NNC(=O)c1ccncc1,c1ccncc1,0,,included_representative,M_d67d24154ef90c27,train
7184,TOX26112,O=C1C(=O)c2ncccc2-c2cccnc21,,valid,O=C1C(=O)c2ncccc2-c2cccnc21,O=C1C(=O)c2ncccc2-c2cccnc21,O=C1C(=O)c2ncccc2-c2cccnc21,0,,missing_label,,
7185,TOX26115,CC12CCC(C[N+](C)(CCC[N+](C)(C)C)C1)C2(C)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-],0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
7186,TOX26114,Nc1ccc(C(=O)Nc2ccccc2N)cc1,1.0,valid,Nc1ccc(C(=O)Nc2ccccc2N)cc1,Nc1ccc(C(=O)Nc2ccccc2N)cc1,O=C(Nc1ccccc1)c1ccccc1,0,,included_representative,M_779343e49ed5e0e9,test
7187,TOX26117,C[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,0.0,valid,C[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,C[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_1af0251587cc94d7,calibration
7188,TOX26116,O=C(O)C=CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0.0,valid,O=C(O)C=CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,O=C(O)C=CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,O=S(=O)(Nc1nccs1)c1ccccc1,0,,included_representative,M_65832789c1bc14c9,train
7189,TOX27578,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI,0.0,valid,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI,__ACYCLIC__,0,,included_representative,M_24fb03e15134d458,train
7190,TOX27579,CC/C=C\CCOC(=O)CC,0.0,valid,CC/C=C\CCOC(=O)CC,CCC=CCCOC(=O)CC,__ACYCLIC__,0,,included_representative,M_fa816347b943d9cd,train
7191,TOX493,CO[PH](=O)OC,0.0,valid,CO[PH](=O)OC,CO[PH](=O)OC,__ACYCLIC__,0,,included_representative,M_4981afa421210b05,train
7192,TOX27574,C=CC(C)(CCC=C(C)C)OC(=O)CC,0.0,valid,C=CC(C)(CCC=C(C)C)OC(=O)CC,C=CC(C)(CCC=C(C)C)OC(=O)CC,__ACYCLIC__,0,,included_representative,M_fa85792b3b74ffb3,train
7193,TOX27576,CN1C(=O)CC[C@H]1c1cccnc1,0.0,valid,CN1C(=O)CC[C@H]1c1cccnc1,CN1C(=O)CCC1c1cccnc1,O=C1CCC(c2cccnc2)N1,0,,included_representative,M_259ef1b71e9e3e47,train
7194,TOX27570,C[C@H]1C[C@@H](O)CC(C)(C)C1,0.0,valid,C[C@H]1C[C@@H](O)CC(C)(C)C1,CC1CC(O)CC(C)(C)C1,C1CCCCC1,0,,consistent_duplicate_collapsed,M_2945f3039f5b6c68,calibration
7195,TOX7282,ClP(Cl)c1ccccc1,0.0,valid,ClP(Cl)c1ccccc1,ClP(Cl)c1ccccc1,c1ccccc1,0,,included_representative,M_dd15f635d3c8292d,train
7196,TOX7284,C1COCO1,,valid,C1COCO1,C1COCO1,C1COCO1,0,,missing_label,,
7197,TOX5571,Cc1c(O)cccc1O,0.0,valid,Cc1c(O)cccc1O,Cc1c(O)cccc1O,c1ccccc1,0,,included_representative,M_c2b478c0288b35e9,train
7198,TOX8010,CCOC(=O)CC([O-])C(=O)OCC,0.0,valid,CCOC(=O)CC(O)C(=O)OCC,CCOC(=O)CC(O)C(=O)OCC,__ACYCLIC__,0,,included_representative,M_7b1fc74794043c26,train
7199,TOX21668,c1ccc(CCc2ccccc2)cc1,0.0,valid,c1ccc(CCc2ccccc2)cc1,c1ccc(CCc2ccccc2)cc1,c1ccc(CCc2ccccc2)cc1,0,,included_representative,M_8a8babb228839613,test
7200,TOX5572,COC(=O)c1ccccc1,0.0,valid,COC(=O)c1ccccc1,COC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_7af636d52dc38439,train
7201,TOX8015,C=CC(=O)OCC(C)OCC(C)OCC(C)OC(=O)C=C,,valid,C=CC(=O)OCC(C)OCC(C)OCC(C)OC(=O)C=C,C=CC(=O)OCC(C)OCC(C)OCC(C)OC(=O)C=C,__ACYCLIC__,0,,missing_label,,
7202,TOX5574,Cc1ccc(CO)cc1,0.0,valid,Cc1ccc(CO)cc1,Cc1ccc(CO)cc1,c1ccccc1,0,,included_representative,M_4296b3ea87752d6e,train
7203,TOX5577,C/C=C(/C)C#N,0.0,valid,C/C=C(/C)C#N,CC=C(C)C#N,__ACYCLIC__,0,,included_representative,M_ea0bbe3cbd6ab742,train
7204,TOX8016,C=CC(=O)OCC[N+](C)(C)C,0.0,valid,C=CC(=O)OCC[N+](C)(C)C,C=CC(=O)OCC[N+](C)(C)C,__ACYCLIC__,0,,included_representative,M_941e218970f5b0c1,train
7205,TOX21663,O=C(C=Cc1ccccc1)OCc1ccccc1,0.0,valid,O=C(C=Cc1ccccc1)OCc1ccccc1,O=C(C=Cc1ccccc1)OCc1ccccc1,O=C(C=Cc1ccccc1)OCc1ccccc1,0,,included_representative,M_cab44470ea1d730d,calibration
7206,TOX21661,N#Cc1ccccc1O,0.0,valid,N#Cc1ccccc1O,N#Cc1ccccc1O,c1ccccc1,0,,included_representative,M_5342ceeb9562a22e,train
7207,TOX21665,CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,1.0,valid,CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,c1ccccc1,0,,included_representative,M_7164b5bacf99fac7,train
7208,TOX27790,CC(N)C12CC3CC(CC(C3)C1)C2,,valid,CC(N)C12CC3CC(CC(C3)C1)C2,CC(N)C12CC3CC(CC(C3)C1)C2,C1C2CC3CC1CC(C2)C3,0,,missing_label,,
7209,TOX27792,CC(C)(N)Cc1ccc(Cl)cc1,,valid,CC(C)(N)Cc1ccc(Cl)cc1,CC(C)(N)Cc1ccc(Cl)cc1,c1ccccc1,0,,missing_label,,
7210,TOX14698,CCCCC(CC)COC(=O)COc1ccc(Cl)cc1C,0.0,valid,CCCCC(CC)COC(=O)COc1ccc(Cl)cc1C,CCCCC(CC)COC(=O)COc1ccc(Cl)cc1C,c1ccccc1,0,,included_representative,M_44b6e0aa4693c3ab,train
7211,TOX27794,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,,valid,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,c1ccc(NCc2ccc3ncncc3c2)cc1,0,,missing_label,,
7212,TOX27795,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1,0.0,valid,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1,c1ccc(Cc2ccccn2)cc1,0,,included_representative,M_22d2601d6b3f4367,calibration
7213,TOX27796,O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1,,valid,O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1,OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1,c1ccc2c(CC3CCCCN3)ccnc2c1,0,,missing_label,,
7214,TOX27797,O=C(O)CCC(=O)O.c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
7215,TOX27799,CC1NCCOC1c1ccccc1,0.0,valid,CC1NCCOC1c1ccccc1,CC1NCCOC1c1ccccc1,c1ccc(C2CNCCO2)cc1,0,,included_representative,M_47f471619cd3968b,train
7216,TOX31498,CCCc1ncc(C(=O)O)s1,,valid,CCCc1ncc(C(=O)O)s1,CCCc1ncc(C(=O)O)s1,c1cscn1,0,,missing_label,,
7217,TOX31499,O=C(CCOCCOCCOCCOCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,,valid,O=C(CCOCCOCCOCCOCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,O=C(CCOCCOCCOCCOCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,O=C(CCOCCOCCOCCOCCC(=O)Nc1ccccc1)Nc1ccccc1,0,,missing_label,,
7218,TOX9302,CCCCCC(CO)CCC,0.0,valid,CCCCCC(CO)CCC,CCCCCC(CO)CCC,__ACYCLIC__,0,,included_representative,M_cdc6998e4b84ad08,train
7219,TOX6171,Cc1cccc2[nH]nnc12,0.0,valid,Cc1cccc2[nH]nnc12,Cc1cccc2[nH]nnc12,c1ccc2[nH]nnc2c1,0,,included_representative,M_5825351811f8e52e,test
7220,TOX9300,CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OCCO)[C@H]1OCCO,0.0,valid,CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OCCO)[C@H]1OCCO,CCCCCCCCCCCC(=O)OCC(O)C1OCC(OCCO)C1OCCO,C1CCOC1,0,,included_representative,M_67cb23ef6c9d9356,calibration
7221,TOX6173,CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O,0.0,valid,CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O,CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O,__ACYCLIC__,0,,included_representative,M_bd173ff15f24a0ec,train
7222,TOX6174,C=CCN(CC=C)CC=C,,valid,C=CCN(CC=C)CC=C,C=CCN(CC=C)CC=C,__ACYCLIC__,0,,missing_label,,
7223,TOX6175,C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O,0.0,valid,C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O,C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O,O=c1[nH]c(=O)[nH]c(=O)[nH]1,0,,included_representative,M_cd43e60b007952d6,test
7224,TOX5141,O=C(NCO)NCO,0.0,valid,O=C(NCO)NCO,O=C(NCO)NCO,__ACYCLIC__,0,,included_representative,M_9b741446cc0d6fa7,train
7225,TOX5143,Cc1cccc(O)c1C,0.0,valid,Cc1cccc(O)c1C,Cc1cccc(O)c1C,c1ccccc1,0,,included_representative,M_3fe4f7d6709bf3a3,train
7226,TOX5145,Cc1ccc(C)c(O)c1,0.0,valid,Cc1ccc(C)c(O)c1,Cc1ccc(C)c(O)c1,c1ccccc1,0,,included_representative,M_98151f13c1b88264,train
7227,TOX5148,Cc1cc(C)cc(O)c1,0.0,valid,Cc1cc(C)cc(O)c1,Cc1cc(C)cc(O)c1,c1ccccc1,0,,included_representative,M_e14d4fb4919ad1e9,train
7228,TOX5149,CN(C)c1ccc(N)cc1,1.0,valid,CN(C)c1ccc(N)cc1,CN(C)c1ccc(N)cc1,c1ccccc1,0,,included_representative,M_d104d2f4fca3f957,train
7229,TOX26880,COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4,,valid,COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4,COc1cc2c(cc1O)CCNC21CSC2c3c(OC(C)=O)c(C)c4c(c3C(COC1=O)N1C(O)C3Cc5cc(C)c(OC)c(O)c5C(C21)N3C)OCO4,O=C1OCC2c3c(ccc4c3OCO4)C(SCC13NCCc1ccccc13)C1C3NC(Cc4ccccc43)CN21,0,,missing_label,,
7230,TOX28964,Nc1cc(=O)nc(N)[nH]1,0.0,valid,Nc1cc(=O)[nH]c(N)n1,Nc1cc(=O)[nH]c(N)n1,O=c1ccnc[nH]1,0,,included_representative,M_f93e16e94510bd89,train
7231,TOX5534,Cc1coc2c1CCC(C)C2,,valid,Cc1coc2c1CCC(C)C2,Cc1coc2c1CCC(C)C2,c1cc2c(o1)CCCC2,0,,missing_label,,
7232,TOX28965,Nc1c[n+](N2CCOCC2)no1,0.0,valid,Nc1c[n+](N2CCOCC2)no1,Nc1c[n+](N2CCOCC2)no1,c1c[n+](N2CCOCC2)no1,0,,included_representative,M_e11eec1df93433f0,test
7233,TOX10060,CC(C)(Cl)Cl,0.0,valid,CC(C)(Cl)Cl,CC(C)(Cl)Cl,__ACYCLIC__,0,,included_representative,M_21368b64d2c0240d,train
7234,TOX28968,O=C(O)Cc1ccc(OCCNC[C@H](O)c2ccccc2)cc1,0.0,valid,O=C(O)Cc1ccc(OCCNC[C@H](O)c2ccccc2)cc1,O=C(O)Cc1ccc(OCCNCC(O)c2ccccc2)cc1,c1ccc(CCNCCOc2ccccc2)cc1,0,,included_representative,M_16d405e3636d6bf9,train
7235,TOX25635,CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,,valid,CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,c1ccc(C(c2ccccc2)N2CCCNCC2)cc1,0,,missing_label,,
7236,TOX25637,Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N,0.0,valid,Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N,Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N,O=C(Nc1c[nH]c(C(=O)Nc2cc[nH]c2)c1)c1ccc[nH]1,0,,included_representative,M_dbea805364da93a2,test
7237,TOX28969,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(c5cccnc5)[C@@]4(C)CC[C@@H]32)C1,0.0,valid,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1,CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(c4cccnc4)=CCC32)C1,C1=C2CCCCC2C2CCC3C(c4cccnc4)=CCC3C2C1,0,,included_representative,M_bd20844e41e09ea3,test
7238,TOX25631,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,0.0,valid,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,0,,included_representative,M_2e1055d9f301c41b,train
7239,TOX25633,CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0.0,valid,CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,CCCCC(=O)OC1(C(=O)CO)CCC2C3CC=C4CC(=O)CCC4(C)C3C(O)CC21C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,included_representative,M_bcd114d4bedf962d,train
7240,TOX25632,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,0.0,valid,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,c1ccc(CC2CCCCC2)cc1,0,,included_representative,M_87cb800ac3b21fb2,test
7241,TOX25639,O=C(O)c1ccc(OCCn2ccnc2)cc1,0.0,valid,O=C(O)c1ccc(OCCn2ccnc2)cc1,O=C(O)c1ccc(OCCn2ccnc2)cc1,c1ccc(OCCn2ccnc2)cc1,0,,included_representative,M_cd7159d52b0abe7c,calibration
7242,TOX25638,CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1,,valid,CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1,CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1,c1ccccc1,0,,missing_label,,
7243,TOX20222,COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2ncccc2OCC(F)(F)F)n1,0.0,valid,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2OCC(F)(F)F)n1,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2OCC(F)(F)F)n1,O=C(Nc1ncccn1)NS(=O)(=O)c1ccccn1,0,,included_representative,M_24906252cfc402ef,test
7244,TOX14549,CN/C(=N/[N+](=O)[O-])NCC1CCOC1,0.0,valid,CN=C(NCC1CCOC1)N[N+](=O)[O-],CN=C(NCC1CCOC1)N[N+](=O)[O-],C1CCOC1,0,,included_representative,M_7b589bcf7f2f1d7b,calibration
7245,TOX14540,CC1(C)OC[C@@H]2O[C@@]3(C(=O)[O-])OC(C)(C)O[C@H]3[C@@H]2O1,0.0,valid,CC1(C)OC[C@@H]2O[C@@]3(C(=O)O)OC(C)(C)O[C@H]3[C@@H]2O1,CC1(C)OCC2OC3(C(=O)O)OC(C)(C)OC3C2O1,C1OCC2OC3OCOC3C2O1,0,,consistent_duplicate_collapsed,M_07cde032772e7bc2,calibration
7246,TOX4764,O=Cc1ccccc1Cl,0.0,valid,O=Cc1ccccc1Cl,O=Cc1ccccc1Cl,c1ccccc1,0,,included_representative,M_7c76cbfd595991f1,train
7247,TOX4761,Nc1cccc(Cl)c1,0.0,valid,Nc1cccc(Cl)c1,Nc1cccc(Cl)c1,c1ccccc1,0,,included_representative,M_ab0a79a156d9ac23,train
7248,TOX2084,CCOc1ccc(N)c([N+](=O)[O-])c1,0.0,valid,CCOc1ccc(N)c([N+](=O)[O-])c1,CCOc1ccc(N)c([N+](=O)[O-])c1,c1ccccc1,0,,included_representative,M_8dc3c62e63dff04b,train
7249,TOX25946,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,0.0,valid,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,c1ccc(-c2cn3ccccc3n2)cc1,0,,included_representative,M_5198b8add8d628d5,calibration
7250,TOX25945,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,,valid,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,O=c1c2ccccc2c(Cc2ccccc2)nn1C1CCCNCC1,0,,missing_label,,
7251,TOX25944,O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31,0.0,valid,O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31,O=C1C=C2C=CC3CC2(O1)C1CCCCN31,O=C1C=C2C=CC3CC2(O1)C1CCCCN31,0,,included_representative,M_1c9dbf03535fc089,test
7252,TOX25943,Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,0.0,valid,Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,Clc1ccc(CON=C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,c1ccc(CON=C(Cn2ccnc2)c2ccccc2)cc1,0,,included_representative,M_e82c437a2820d1f1,calibration
7253,TOX25942,CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,,valid,CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,__ACYCLIC__,0,,missing_label,,
7254,TOX2082,CC(=O)Nc1ccccc1O,0.0,valid,CC(=O)Nc1ccccc1O,CC(=O)Nc1ccccc1O,c1ccccc1,0,,included_representative,M_3e8d1bfe56d8cfd4,train
7255,TOX25940,CCCc1cc(C(N)=S)ccn1,0.0,valid,CCCc1cc(C(N)=S)ccn1,CCCc1cc(C(N)=S)ccn1,c1ccncc1,0,,included_representative,M_2219ccb9190ad17a,train
7256,TOX2089,CC(=O)Nc1cccc(O)c1,0.0,valid,CC(=O)Nc1cccc(O)c1,CC(=O)Nc1cccc(O)c1,c1ccccc1,0,,included_representative,M_45d0be4a0ec9014e,train
7257,TOX25948,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN,0.0,valid,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN,CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN,N=C1CCN(c2ccc3c(=O)ccn(C4CC4)c3n2)C1,0,,included_representative,M_af3731b2bbdb8129,train
7258,TOX7228,C=CCCC#N,0.0,valid,C=CCCC#N,C=CCCC#N,__ACYCLIC__,0,,included_representative,M_9eb14b386a23b37d,train
7259,TOX7227,C=CC/C=C/C,,valid,C=CC/C=C/C,C=CCC=CC,__ACYCLIC__,0,,missing_label,,
7260,TOX7223,CCCCOC(=O)CC,0.0,valid,CCCCOC(=O)CC,CCCCOC(=O)CC,__ACYCLIC__,0,,included_representative,M_2d1badcd4d0b9b5b,train
7261,TOX7222,CC1=CCC(=C(C)C)CC1,0.0,valid,CC1=CCC(=C(C)C)CC1,CC1=CCC(=C(C)C)CC1,C=C1CC=CCC1,0,,included_representative,M_8bc2ba11aa56de2a,test
7262,TOX3938,CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC,0.0,valid,CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC,CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC,c1ccccc1,0,,included_representative,M_f36eb24fb182835a,train
7263,TOX3425,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1,,valid,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1,Fc1ccc(C2CCNCC2COc2ccc3c(c2)OCO3)cc1,c1ccc(C2CCNCC2COc2ccc3c(c2)OCO3)cc1,0,,missing_label,,
7264,TOX3936,CCSC(=O)N(CC(C)C)CC(C)C,0.0,valid,CCSC(=O)N(CC(C)C)CC(C)C,CCSC(=O)N(CC(C)C)CC(C)C,__ACYCLIC__,0,,included_representative,M_64d303a5f8df0faf,train
7265,TOX3427,NC1=NC(=O)C(c2ccccc2)O1,0.0,valid,N=c1[nH]c(O)c(-c2ccccc2)o1,N=c1[nH]c(O)c(-c2ccccc2)o1,N=c1[nH]cc(-c2ccccc2)o1,0,,included_representative,M_660af18117987f30,calibration
7266,TOX3426,CCC(=O)c1ccc(O)cc1,0.0,valid,CCC(=O)c1ccc(O)cc1,CCC(=O)c1ccc(O)cc1,c1ccccc1,0,,included_representative,M_13da0535166e98da,train
7267,TOX3932,CCCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br,1.0,valid,CCCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br,CCCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br,c1ccccc1,0,,included_representative,M_72fea72499c8fce1,train
7268,TOX3422,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,0.0,valid,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,CC(=O)OCC(=O)C1(O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC21C,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,0,,included_representative,M_dae2ac91e4d331d4,test
7269,TOX1689,CCCCCCCCCCC,0.0,valid,CCCCCCCCCCC,CCCCCCCCCCC,__ACYCLIC__,0,,included_representative,M_60685b3fce10ddfa,train
7270,TOX1688,CCCCCCCCCCC=O,0.0,valid,CCCCCCCCCCC=O,CCCCCCCCCCC=O,__ACYCLIC__,0,,included_representative,M_23c31106803daa53,train
7271,TOX1685,CC1=CC(=O)CC(C)(C)C1=O,0.0,valid,CC1=CC(=O)CC(C)(C)C1=O,CC1=CC(=O)CC(C)(C)C1=O,O=C1C=CC(=O)CC1,0,,included_representative,M_af41550b829a0e4d,calibration
7272,TOX1684,CCCCCCCCCCCCC(=O)O,0.0,valid,CCCCCCCCCCCCC(=O)O,CCCCCCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_91f2e922c334a729,train
7273,TOX1683,O=C(O)CCCCCCCCCCCC(=O)O,0.0,valid,O=C(O)CCCCCCCCCCCC(=O)O,O=C(O)CCCCCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,M_8294c3e15aad57d4,train
7274,TOX1680,O=C(CCl)C(Cl)Cl,,valid,O=C(CCl)C(Cl)Cl,O=C(CCl)C(Cl)Cl,__ACYCLIC__,0,,missing_label,,
7275,TOX2332,CCC(C)c1ccc(O)cc1,1.0,valid,CCC(C)c1ccc(O)cc1,CCC(C)c1ccc(O)cc1,c1ccccc1,0,,included_representative,M_e76813f554ee91dd,train
7276,TOX7364,CCCCCCCC(=O)N(C)C,0.0,valid,CCCCCCCC(=O)N(C)C,CCCCCCCC(=O)N(C)C,__ACYCLIC__,0,,included_representative,M_51dd48ad3fe2271f,train
7277,TOX2331,CCC(C)c1ccccc1O,1.0,valid,CCC(C)c1ccccc1O,CCC(C)c1ccccc1O,c1ccccc1,0,,included_representative,M_ed083bf357b349c7,train
7278,TOX13701,CN(C)CCCCCCN(C)C,0.0,valid,CN(C)CCCCCCN(C)C,CN(C)CCCCCCN(C)C,__ACYCLIC__,0,,included_representative,M_a37cb1c526e09cb8,train
7279,TOX782,O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12,0.0,valid,O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12,O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12,c1ccc(Cn2ncc3ccccc32)cc1,0,,included_representative,M_0dd6d8b12ffb9345,calibration
7280,TOX784,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,1.0,valid,CCC(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,O=C1CCCC(CCC2CC=CC3=CCCCC32)O1,0,,included_representative,M_27c66814660a96a3,test
7281,TOX24544,O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O,1.0,valid,O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O,O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O,O=C(Nc1ccccc1)c1ccc2ccccc2c1,0,,included_representative,M_2838cd31129061a2,train
7282,TOX24545,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,0.0,valid,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O,CN(C)c1ccc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O,O=C1CC(=O)C2C(=O)C3C(=O)c4ccccc4CC3CC2C1,0,,included_representative,M_56a5948f1ed65ed7,train
7283,TOX24547,CCCCCCCC1CCCC1=O,,valid,CCCCCCCC1CCCC1=O,CCCCCCCC1CCCC1=O,O=C1CCCC1,0,,missing_label,,
7284,TOX24541,CC1=CC(C)C(C=O)C(C)C1,0.0,valid,CC1=CC(C)C(C=O)C(C)C1,CC1=CC(C)C(C=O)C(C)C1,C1=CCCCC1,0,,included_representative,M_68b456c6708e761b,calibration
7285,TOX24543,O=S(=O)([O-])c1ccc2cc(O)c(S(=O)(=O)[O-])cc2c1,0.0,valid,O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1,c1ccc2ccccc2c1,0,,included_representative,M_69923c7ef7926132,test
7286,TOX3680,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O,0.0,valid,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O,C1CCC(OC2CCCC(OC3CCCCO3)C2)OC1,0,,included_representative,M_4de082dd2427fdea,calibration
7287,TOX3685,Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,1.0,valid,Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_0ad67759b1800078,test
7288,TOX24549,N#C[Au-]C#N,,multiple_carbon_fragments,,,,0,,missing_label,,
7289,TOX3687,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1,1.0,valid,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1,Cc1ccc(O)c(C(CCN(C(C)C)C(C)C)c2ccccc2)c1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_fa80273b2232b0cf,calibration
7290,TOX25498,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,,valid,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,c1ccc(C2(Cn3cncn3)OCC(COc3ccc(N4CCNCC4)cc3)O2)cc1,0,,missing_label,,
7291,TOX27893,CCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,,multiple_carbon_fragments,,,,0,,missing_label,,
7292,TOX27892,CCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F,1.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
7293,TOX25490,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,,valid,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,c1ccc(CSC(Cn2ccnc2)c2ccccc2)cc1,0,,missing_label,,
7294,TOX25493,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,,valid,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,O=C(C1CCCO1)N1CCN(c2ncc3ccccc3n2)CC1,0,,missing_label,,
7295,TOX1976,OCCOc1ccccc1,0.0,valid,OCCOc1ccccc1,OCCOc1ccccc1,c1ccccc1,0,,included_representative,M_810ee20df722c966,train
7296,TOX25494,CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1,,valid,CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1,CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1,c1ccccc1,0,,missing_label,,
7297,TOX25497,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,,valid,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,c1ccc(Nc2ccnc3ccccc23)cc1,0,,missing_label,,
7298,TOX25496,CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12,0.0,valid,CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12,CN(CC=Cc1ccccc1)Cc1cccc2ccccc12,C(=Cc1ccccc1)CNCc1cccc2ccccc12,0,,included_representative,M_21bc051ab1c6f04a,calibration
7299,TOX527,O=NN1CCN(N=O)CC1,0.0,valid,O=NN1CCN(N=O)CC1,O=NN1CCN(N=O)CC1,C1CNCCN1,0,,included_representative,M_5da7125d2451b1b2,calibration
7300,TOX256,C=C(C)[C@H]1CC=C(C)C(=O)C1,0.0,valid,C=C(C)[C@H]1C=CC(C)C(=O)C1,C=C(C)C1C=CC(C)C(=O)C1,O=C1CC=CCC1,0,,consistent_duplicate_collapsed,M_b6448bb14fdfaf1e,train
7301,TOX257,Oc1ccccc1O,0.0,valid,Oc1ccccc1O,Oc1ccccc1O,c1ccccc1,0,,included_representative,M_d6044096af0493cf,train
7302,TOX250,ClC(Cl)(Cl)Cl,0.0,valid,ClC(Cl)(Cl)Cl,ClC(Cl)(Cl)Cl,__ACYCLIC__,0,,included_representative,M_e83bb7f7f8a2eb92,train
7303,TOX523,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,1.0,valid,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,c1ccccc1,0,,included_representative,M_a7859cf80a4a6e3b,train
7304,TOX252,CCC(Br)(CC)C(=O)NC(N)=O,0.0,valid,CCC(Br)(CC)C(=O)NC(N)=O,CCC(Br)(CC)C(=O)NC(N)=O,__ACYCLIC__,0,,included_representative,M_56ef8b9b32f102c6,train
7305,TOX253,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1,0.0,valid,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1,CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,C(=CC=CC=CC=CC=CC1=CCCCC1)C=CC=CC=CC=CC1=CCCCC1,0,,included_representative,M_6f8ed4623af581be,calibration
7306,TOX528,Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-],0.0,valid,Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-],Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_caa492e9bb0fc37e,train
7307,TOX529,Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0.0,valid,Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_f41731bf0d08578f,train
7308,TOX2785,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,0.0,valid,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1,O=C(CC1=CCC=CC1)NC1C(=O)N2C=CCSC12,0,,included_representative,M_f6a4244d08bfd04d,train
7309,TOX21329,CCCCC(CC)COC(=O)COc1cc(Cl)c(Cl)cc1Cl,0.0,valid,CCCCC(CC)COC(=O)COc1cc(Cl)c(Cl)cc1Cl,CCCCC(CC)COC(=O)COc1cc(Cl)c(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_156b3d55fb55f800,train
7310,TOX21328,CCCCOCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl,0.0,valid,CCCCOCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl,CCCCOCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_a6285f15e95a59a4,train
7311,TOX21327,O=C(O)c1cccnc1C(=O)O,0.0,valid,O=C(O)c1cccnc1C(=O)O,O=C(O)c1cccnc1C(=O)O,c1ccncc1,0,,included_representative,M_07d73ed640431512,train
7312,TOX21321,CC(O)C(C)O,0.0,valid,CC(O)C(C)O,CC(O)C(C)O,__ACYCLIC__,0,,included_representative,M_41bcecb147bf2c2f,train
7313,TOX29132,CCCC[N+]1(C)CCCC1.F[B-](F)(F)F,0.0,valid,CCCC[N+]1(C)CCCC1,CCCC[N+]1(C)CCCC1,C1CC[NH2+]C1,1,,consistent_duplicate_collapsed,M_b7b148aa39612639,test
7314,TOX29133,CCC(=O)c1cccc(Cl)c1,,valid,CCC(=O)c1cccc(Cl)c1,CCC(=O)c1cccc(Cl)c1,c1ccccc1,0,,missing_label,,
7315,TOX29130,CCOS(=O)(=O)[O-].CCn1cc[n+](C)c1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
7316,TOX29131,CCCC[n+]1ccc(C)cc1.F[B-](F)(F)F,0.0,valid,CCCC[n+]1ccc(C)cc1,CCCC[n+]1ccc(C)cc1,c1cc[nH+]cc1,1,,conflicting_identity_labels,,
7317,TOX29136,CCCCCCCCCCCCCCCCCBr,,valid,CCCCCCCCCCCCCCCCCBr,CCCCCCCCCCCCCCCCCBr,__ACYCLIC__,0,,missing_label,,
7318,TOX29134,O=[N+]([O-])c1ccc(F)c(Cl)c1,0.0,valid,O=[N+]([O-])c1ccc(F)c(Cl)c1,O=[N+]([O-])c1ccc(F)c(Cl)c1,c1ccccc1,0,,included_representative,M_6b20387bdd295f60,train
7319,TOX29135,CC[n+]1ccccc1.F[B-](F)(F)F,0.0,valid,CC[n+]1ccccc1,CC[n+]1ccccc1,c1cc[nH+]cc1,1,,consistent_duplicate_collapsed,M_d146b0b0fcce1a0a,train
7320,TOX29138,CCCCn1cc[n+](C)c1.Cl[Fe-](Cl)(Cl)Cl,0.0,valid,CCCCn1cc[n+](C)c1,CCCCn1cc[n+](C)c1,c1c[nH+]c[nH]1,5,,consistent_duplicate_collapsed,M_895382b9647f1825,test
7321,TOX21494,O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1,1.0,valid,O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1,O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1,O=C(Nc1ccccc1)c1cccnc1Oc1ccccc1,0,,included_representative,M_b7f99314648fcbf4,train
7322,TOX21491,OCC=Cc1ccccc1,0.0,valid,OCC=Cc1ccccc1,OCC=Cc1ccccc1,c1ccccc1,0,,included_representative,M_074152045aa230ef,train
7323,TOX21490,C/C=C(\C)C(C)=O,0.0,valid,CC=C(C)C(C)=O,CC=C(C)C(C)=O,__ACYCLIC__,0,,included_representative,M_21425dab90cfff9e,train
7324,TOX21492,CCCC(CC)c1ccccc1,0.0,valid,CCCC(CC)c1ccccc1,CCCC(CC)c1ccccc1,c1ccccc1,0,,included_representative,M_90b3acc71365916b,train
7325,TOX26158,Cc1cc(CC(=O)O)c(C)n1-c1ccc(Cl)cc1,,valid,Cc1cc(CC(=O)O)c(C)n1-c1ccc(Cl)cc1,Cc1cc(CC(=O)O)c(C)n1-c1ccc(Cl)cc1,c1ccc(-n2cccc2)cc1,0,,missing_label,,
7326,TOX6564,CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC,0.0,valid,CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC,CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC,__ACYCLIC__,0,,included_representative,M_e623b8ade0ba9a09,train
7327,TOX26132,O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)([O-])O,,valid,O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O,O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O,c1ccncc1,0,,missing_label,,
7328,TOX27949,Cc1cc(C(C)(C)c2cc(C)c(O)c(C)c2)cc(C)c1O,,valid,Cc1cc(C(C)(C)c2cc(C)c(O)c(C)c2)cc(C)c1O,Cc1cc(C(C)(C)c2cc(C)c(O)c(C)c2)cc(C)c1O,c1ccc(Cc2ccccc2)cc1,0,,missing_label,,
7329,TOX5963,CCCSC(=O)Cl,0.0,valid,CCCSC(=O)Cl,CCCSC(=O)Cl,__ACYCLIC__,0,,included_representative,M_5cd9d506415767b8,train
7330,TOX26131,O=C(O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1,0.0,valid,O=C(O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1,O=C(O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1,c1ccc(CCc2ccccc2)cc1,0,,included_representative,M_b97dcc3526d02268,test
7331,TOX5967,CC(O)COC(C)(C)C,0.0,valid,CC(O)COC(C)(C)C,CC(O)COC(C)(C)C,__ACYCLIC__,0,,included_representative,M_9e3fb4383c650d3b,train
7332,TOX5969,C1COC1,0.0,valid,C1COC1,C1COC1,C1COC1,0,,included_representative,M_c87b7a7a34ed4cbe,calibration
7333,TOX11626,CC(=O)/C=C/c1ccccc1,0.0,valid,CC(=O)/C=C/c1ccccc1,CC(=O)C=Cc1ccccc1,c1ccccc1,0,,consistent_duplicate_collapsed,M_641f567b19ba2b21,train
7334,TOX26560,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br,0.0,valid,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br,__ACYCLIC__,0,,included_representative,M_68e072b0f3bcce36,train
7335,TOX26561,NCc1ccccc1Sc1ccccc1CO,0.0,valid,NCc1ccccc1Sc1ccccc1CO,NCc1ccccc1Sc1ccccc1CO,c1ccc(Sc2ccccc2)cc1,0,,included_representative,M_1a6a6ceb772d9cc2,test
7336,TOX26563,c1ccc(CNCCNCc2ccccc2)cc1,,valid,c1ccc(CNCCNCc2ccccc2)cc1,c1ccc(CNCCNCc2ccccc2)cc1,c1ccc(CNCCNCc2ccccc2)cc1,0,,missing_label,,
7337,TOX26564,CCCc1ccc(C(=O)O)cc1,0.0,valid,CCCc1ccc(C(=O)O)cc1,CCCc1ccc(C(=O)O)cc1,c1ccccc1,0,,included_representative,M_b0228affa95407b6,train
7338,TOX26565,O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1,0.0,valid,O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1,O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1,c1ccc(-c2ccccc2)cc1,0,,included_representative,M_1ca22ca23b944071,train
7339,TOX26566,C=CCCCCCCCCC(=O)OC,0.0,valid,C=CCCCCCCCCC(=O)OC,C=CCCCCCCCCC(=O)OC,__ACYCLIC__,0,,included_representative,M_e3161804c5d942ae,train
7340,TOX26567,CC(=O)Oc1ccc(C)cc1,0.0,valid,CC(=O)Oc1ccc(C)cc1,CC(=O)Oc1ccc(C)cc1,c1ccccc1,0,,included_representative,M_a78ec1128bf1e4a6,train
7341,TOX26568,O=C([O-])c1nc(O)nc(O)n1,0.0,valid,O=C(O)c1nc(=O)[nH]c(=O)[nH]1,O=C(O)c1nc(=O)[nH]c(=O)[nH]1,O=c1nc[nH]c(=O)[nH]1,0,,included_representative,M_6a7272cca00d2c67,train
7342,TOX26569,[O-][n+]1cccc(CO)c1,0.0,valid,[O-][n+]1cccc(CO)c1,[O-][n+]1cccc(CO)c1,c1cc[nH+]cc1,0,,included_representative,M_0df7b41dbe381803,train
7343,TOX3193,OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,,valid,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,C1CCC(OC2CCCOC2)OC1,0,,missing_label,M_088616300a3b38a8,test
7344,TOX26130,CNc1c2c(nn1C)CCCC2,0.0,valid,CNc1c2c(nn1C)CCCC2,CNc1c2c(nn1C)CCCC2,c1[nH]nc2c1CCCC2,0,,included_representative,M_846b21625c517d10,test
7345,TOX3192,CC(O)C(=O)O,0.0,valid,CC(O)C(=O)O,CC(O)C(=O)O,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_524d12ecf06875ac,train
7346,TOX3195,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,,valid,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,c1ccc(-c2cncnn2)cc1,0,,missing_label,,
7347,TOX21540,O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1,0.0,valid,O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1,O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1,c1ccccc1,0,,included_representative,M_d80b5f1307dc2579,train
7348,TOX3848,CCOCN(C(=O)CCl)c1c(C)cccc1CC,,valid,CCOCN(C(=O)CCl)c1c(C)cccc1CC,CCOCN(C(=O)CCl)c1c(C)cccc1CC,c1ccccc1,0,,missing_label,,
7349,TOX3197,CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](OC4CC[C@@]5(C)C(CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)[C@@H](O)C[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,1.0,valid,CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](OC4CC[C@@]5(C)C(CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)[C@@H](O)C[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)C(O)CC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O,O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CO5)CC4CCC23)CO1,0,,included_representative,M_a41ae779477532b8,train
7350,TOX26305,COc1cc2c(cc1OC)C(C(C(=O)N(CCc1ccc(OC)c(OC)c1OC)CCc1ccc(OC)c(OC)c1OC)c1ccccc1)=NCC2,,valid,COc1cc2c(cc1OC)C(C(C(=O)N(CCc1ccc(OC)c(OC)c1OC)CCc1ccc(OC)c(OC)c1OC)c1ccccc1)=NCC2,COc1cc2c(cc1OC)C(C(C(=O)N(CCc1ccc(OC)c(OC)c1OC)CCc1ccc(OC)c(OC)c1OC)c1ccccc1)=NCC2,O=C(C(C1=NCCc2ccccc21)c1ccccc1)N(CCc1ccccc1)CCc1ccccc1,0,,missing_label,,
7351,TOX26306,COC(=O)C(CN)c1c[nH]c2ccc(OC)cc12,0.0,valid,COC(=O)C(CN)c1c[nH]c2ccc(OC)cc12,COC(=O)C(CN)c1c[nH]c2ccc(OC)cc12,c1ccc2[nH]ccc2c1,0,,included_representative,M_97477cdb2a856f7a,train
7352,TOX26307,CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1,,valid,CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1,CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1,c1ccc(Nc2ncnc3cnc(NC4CCNCC4)nc23)cc1,0,,missing_label,,
7353,TOX26300,Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O,0.0,valid,Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O,Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O,O=C(Nc1ccccc1)c1ccccc1,0,,included_representative,M_2586129b88c76a83,test
7354,TOX26308,OB(O)O[Hg]c1ccccc1,,unsupported_parent_element,,,,1,,missing_label,,
7355,TOX27680,CC(=O)c1sc(C)nc1C,0.0,valid,CC(=O)c1sc(C)nc1C,CC(=O)c1sc(C)nc1C,c1cscn1,0,,included_representative,M_f75a15479722f860,train
7356,TOX27681,CCC(=O)C(=O)CC,0.0,valid,CCC(=O)C(=O)CC,CCC(=O)C(=O)CC,__ACYCLIC__,0,,included_representative,M_d1b6e2f6074a3afe,train
7357,TOX28567,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,0.0,valid,CC1(C)S[C@@H]2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OCOC(=O)C1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C,O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OCOC(=O)C3CS(=O)(=O)C4CC(=O)N34)CSC12,0,,included_representative,M_191f8a9389a845d0,test
7358,TOX25824,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O,,multiple_carbon_fragments,,,,0,,missing_label,,
7359,TOX25825,CN[C@@H](C)[C@H](O)c1ccccc1,0.0,valid,CN[C@@H](C)[C@H](O)c1ccccc1,CNC(C)C(O)c1ccccc1,c1ccccc1,0,,included_representative,M_2927311800c4808d,train
7360,TOX1309,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,0.0,valid,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,O=C1CN=C(c2ccccc2)c2ccccc2N1,0,,included_representative,M_4a07b67874adbb7e,train
7361,TOX4159,CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1,1.0,valid,CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1,CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1,O=C(Nc1ccno1)c1ccccc1,0,,included_representative,M_3b3c651be82187f3,train
7362,TOX4154,CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,0.0,valid,CC(C)NC(=O)n1cc(O)n(-c2cc(Cl)cc(Cl)c2)c1=O,CC(C)NC(=O)n1cc(O)n(-c2cc(Cl)cc(Cl)c2)c1=O,O=c1[nH]ccn1-c1ccccc1,0,,included_representative,M_a4775cc072c669d7,test
7363,TOX25820,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],,valid,CC1(C)S[C@@H]2C(NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2C1C(=O)O,CC1(C)SC2C(NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2C1C(=O)O,O=C(Cc1ccccc1)NC1C(=O)N2CCSC12,0,,missing_label,,
7364,TOX1301,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O,,multiple_carbon_fragments,,,,0,,missing_label,,
7365,TOX1307,ClC=CCCl,0.0,valid,ClC=CCCl,ClC=CCCl,__ACYCLIC__,0,,included_representative,M_3c87ee30310b4fc1,train
7366,TOX1304,NCCS(=O)(=O)O,1.0,valid,NCCS(=O)(=O)O,NCCS(=O)(=O)O,__ACYCLIC__,0,,included_representative,M_223d9fad21b2a382,train
7367,TOX1305,O=c1[nH]c(=O)n(C2CCCO2)cc1F,0.0,valid,O=c1[nH]c(=O)n(C2CCCO2)cc1F,O=c1[nH]c(=O)n(C2CCCO2)cc1F,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,,included_representative,M_f03154b3120bf450,test
7368,TOX7633,CC(C)(C)c1cc(CCC(=O)OCC(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,,valid,CC(C)(C)c1cc(CCC(=O)OCC(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(CCC(=O)OCC(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,O=C(CCc1ccccc1)OCC(COC(=O)CCc1ccccc1)(COC(=O)CCc1ccccc1)COC(=O)CCc1ccccc1,0,,missing_label,,
7369,TOX7635,CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C,0.0,valid,CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C,CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C,__ACYCLIC__,0,,included_representative,M_c2a1ce1bda9acfc7,train
7370,TOX681,CCCCCCCN,,valid,CCCCCCCN,CCCCCCCN,__ACYCLIC__,0,,missing_label,,
7371,TOX4487,Cc1cccc2sc(N)nc12,,valid,Cc1cccc2sc(N)nc12,Cc1cccc2sc(N)nc12,c1ccc2scnc2c1,0,,missing_label,,
7372,TOX4484,COc1cccc2sc(N)nc12,1.0,valid,COc1cccc2sc(N)nc12,COc1cccc2sc(N)nc12,c1ccc2scnc2c1,0,,included_representative,M_8c8e3d497c7a204a,test
7373,TOX4485,COc1ccc2nc(N)sc2c1,0.0,valid,COc1ccc2nc(N)sc2c1,COc1ccc2nc(N)sc2c1,c1ccc2scnc2c1,0,,included_representative,M_6b51d3cf968347d9,test
7374,TOX4481,CCOc1ccc2nc(N)sc2c1,,valid,CCOc1ccc2nc(N)sc2c1,CCOc1ccc2nc(N)sc2c1,c1ccc2scnc2c1,0,,missing_label,,
7375,TOX687,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,0.0,valid,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,C1CCCCC1,0,,conflicting_identity_labels,,
7376,TOX4488,Cc1ccc(O)c(N)c1,,valid,Cc1ccc(O)c(N)c1,Cc1ccc(O)c(N)c1,c1ccccc1,0,,missing_label,,
7377,TOX4489,Cc1ccc(N)cc1O,,valid,Cc1ccc(N)cc1O,Cc1ccc(N)cc1O,c1ccccc1,0,,missing_label,,
7378,TOX685,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,0.0,valid,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,C1CCCCC1,0,,conflicting_identity_labels,,
7379,TOX684,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl,1.0,valid,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,C1CCCCC1,0,,conflicting_identity_labels,,
7380,TOX21861,CCOP(O)OCC,0.0,valid,CCO[PH](=O)OCC,CCO[PH](=O)OCC,__ACYCLIC__,0,,included_representative,M_6f281d4d0cec644c,train
7381,TOX24958,C[Si](C)(C)O[Si](O)(O)O,,valid,C[Si](C)(C)O[Si](O)(O)O,C[Si](C)(C)O[Si](O)(O)O,__ACYCLIC__,0,,missing_label,,
7382,TOX24953,OCCc1ccncc1,0.0,valid,OCCc1ccncc1,OCCc1ccncc1,c1ccncc1,0,,included_representative,M_a2c8a95fc76ab05b,train
7383,TOX24951,C=C(C)C(=O)OCCOP(=O)(O)O,0.0,valid,C=C(C)C(=O)OCCOP(=O)(O)O,C=C(C)C(=O)OCCOP(=O)(O)O,__ACYCLIC__,0,,included_representative,M_29c5321e1c9b0138,train
7384,TOX24950,O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O,1.0,valid,O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O,O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_1ad8eb447a3db83c,test
7385,TOX24221,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,0.0,valid,CC(C)(C)NC(=O)C1CN(Cc2cccnc2)CCN1C[C@@H](O)CC(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=O)C1CN(Cc2cccnc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,O=C(NC1CCc2ccccc21)C(CCCN1CCN(Cc2cccnc2)CC1)Cc1ccccc1,0,,included_representative,M_7bd6ad058c014da6,train
7386,TOX24223,O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1,1.0,valid,O=C1C(CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1,O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1,O=C1C(CCCc2ccccc2)C(c2ccccc2)N1c1ccccc1,0,,included_representative,M_ccf5936ede7021bb,calibration
7387,TOX6098,O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl,0.0,valid,O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl,O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl,c1ccccc1,0,,included_representative,M_71f8382b3a2e80af,train
7388,TOX6091,FC(Cl)(Cl)C(F)(Cl)Cl,0.0,valid,FC(Cl)(Cl)C(F)(Cl)Cl,FC(Cl)(Cl)C(F)(Cl)Cl,__ACYCLIC__,0,,included_representative,M_425e347cc8768bb4,train
7389,TOX6097,O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl,,valid,O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl,O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl,c1ccccc1,0,,missing_label,,
7390,TOX2658,NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O,0.0,valid,NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O,O=S1(=O)NC(CSCc2ccccc2)=Nc2ccccc21,0,,included_representative,M_cbf1d882151e954b,test
7391,TOX5689,COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-],1.0,valid,COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-],COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-],c1ccccc1,0,,included_representative,M_74bd35809c023393,train
7392,TOX5688,C1COCCN1,0.0,valid,C1COCCN1,C1COCCN1,C1COCCN1,0,,included_representative,M_f2e394232156ef1f,train
7393,TOX5680,CCCCC(CC)COC(=O)c1ccccc1C(=O)O,0.0,valid,CCCCC(CC)COC(=O)c1ccccc1C(=O)O,CCCCC(CC)COC(=O)c1ccccc1C(=O)O,c1ccccc1,0,,included_representative,M_1967df0ee1feffd8,train
7394,TOX2655,CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1,1.0,valid,CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1,CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1,c1ccccc1,0,,included_representative,M_b691b59411269958,train
7395,TOX2657,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O,,valid,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O,c1ccc2c(c1)CCN1CCCCC21,0,,missing_label,,
7396,TOX6325,COc1ccc(NC(C)=O)cc1,0.0,valid,COc1ccc(NC(C)=O)cc1,COc1ccc(NC(C)=O)cc1,c1ccccc1,0,,included_representative,M_7f8325baa65c02f0,train
7397,TOX24445,BrCc1ccc(Br)cc1,0.0,valid,BrCc1ccc(Br)cc1,BrCc1ccc(Br)cc1,c1ccccc1,0,,included_representative,M_0ffe90c2d5cd2ec0,train
7398,TOX25798,O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O,,multiple_carbon_fragments,,,,0,,missing_label,,
7399,TOX25792,CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1,,valid,CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1,CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,,missing_label,,
7400,TOX25791,CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1,,valid,CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1,c1ccc2c(c1)CC(N1CCNCC1)c1ccccc1S2,0,,missing_label,,
7401,TOX25796,CCCN1CCC[C@@H](c2cccc(O)c2)C1,0.0,valid,CCCN1CCCC(c2cccc(O)c2)C1,CCCN1CCCC(c2cccc(O)c2)C1,c1ccc(C2CCCNC2)cc1,0,,included_representative,M_f9ec790de6d32179,test
7402,TOX9848,CCC(CC)C(C)CCOC(C)=O,0.0,valid,CCC(CC)C(C)CCOC(C)=O,CCC(CC)C(C)CCOC(C)=O,__ACYCLIC__,0,,included_representative,M_4ef218cf3137b13e,train
7403,TOX25794,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
7404,TOX25795,C[C@@H]1C(=O)N=C2Nc3cccc(Cl)c3CN21,0.0,valid,Cc1c(O)nc2n1Cc1c(Cl)cccc1N2,Cc1c(O)nc2n1Cc1c(Cl)cccc1N2,c1ccc2c(c1)Cn1ccnc1N2,0,,included_representative,M_34cd36d7cf1d88b5,train
7405,TOX5355,O=CCCCC=O,0.0,valid,O=CCCCC=O,O=CCCCC=O,__ACYCLIC__,0,,included_representative,M_9a865e8670ff05bd,train
7406,TOX2437,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,1.0,valid,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,c1ccc(CCCCc2ccccc2)cc1,0,,consistent_duplicate_collapsed,M_336a5f996f2cbd1b,train
7407,TOX21126,N#C[Fe-2](C#N)(C#N)(C#N)(C#N)N=O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
7408,TOX2432,c1ccc2c(c1)ccc1c3ccccc3ccc21,0.0,valid,c1ccc2c(c1)ccc1c3ccccc3ccc21,c1ccc2c(c1)ccc1c3ccccc3ccc21,c1ccc2c(c1)ccc1c3ccccc3ccc21,0,,included_representative,M_acfdaa02d2fa8d27,train
7409,TOX2439,O=C(O)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1,0.0,valid,O=C(O)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1,O=C(O)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1,c1ccc(C(c2ccccc2)c2ccccc2)cc1,0,,included_representative,M_48d869a96ab97734,calibration
7410,TOX14286,Cn1sc(Cl)cc1=O,0.0,valid,Cn1sc(Cl)cc1=O,Cn1sc(Cl)cc1=O,O=c1ccs[nH]1,0,,included_representative,M_05c3665ea1a32749,test
7411,TOX14287,CCCCCCCC1CCC(=O)O1,0.0,valid,CCCCCCCC1CCC(=O)O1,CCCCCCCC1CCC(=O)O1,O=C1CCCO1,0,,included_representative,M_abf426e92067bcdd,train
7412,TOX14282,O=C(O)COc1ccc(Cl)cc1,0.0,valid,O=C(O)COc1ccc(Cl)cc1,O=C(O)COc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_8cafa32606798367,train
7413,TOX29155,CCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F,1.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
7414,TOX12628,COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C,,valid,COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C,COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C,O=C(NNC(=O)c1ccccc1)c1ccccc1,0,,missing_label,,
7415,TOX12624,C#CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C,0.0,valid,C#CCOC(=O)C=C(C)C=CCC(C)CCCC(C)C,C#CCOC(=O)C=C(C)C=CCC(C)CCCC(C)C,__ACYCLIC__,0,,included_representative,M_f20393ed2488a6f0,train
7416,TOX12627,COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C,1.0,valid,COC(C)(C)CCCC(C)C=CC=C(C)CC(=O)OC(C)C,COC(C)(C)CCCC(C)C=CC=C(C)CC(=O)OC(C)C,__ACYCLIC__,0,,included_representative,M_b5c94a63369bf832,train
7417,TOX12622,Cc1cc(=O)[nH]o1,0.0,valid,Cc1cc(=O)[nH]o1,Cc1cc(=O)[nH]o1,O=c1cco[nH]1,0,,included_representative,M_8a224d253ed9a2db,train
7418,TOX12623,O=C(O)CCCc1c[nH]c2ccccc12,0.0,valid,O=C(O)CCCc1c[nH]c2ccccc12,O=C(O)CCCc1c[nH]c2ccccc12,c1ccc2[nH]ccc2c1,0,,included_representative,M_006730b97e307ff9,train
7419,TOX25578,O=C(O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21,,valid,O=C(O)C1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,O=C(O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3,0,,missing_label,,
7420,TOX25576,COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1,0.0,valid,COc1ccc2cc(C(C)C(=O)O)ccc2c1,COc1ccc2cc(C(C)C(=O)O)ccc2c1,c1ccc2ccccc2c1,0,,consistent_duplicate_collapsed,M_e25f5eabae8262c2,test
7421,TOX25574,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,0.0,valid,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3ccncc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1,O=C(CSc1ccncc1)NC1C(=O)N2C=CCSC12,0,,included_representative,M_90642a0cdb70ba58,calibration
7422,TOX25575,Cc1ccsc1/C=C/C1=NCCCN1C,,valid,Cc1ccsc1C=CC1=NCCCN1C,Cc1ccsc1C=CC1=NCCCN1C,C(=Cc1cccs1)C1=NCCCN1,0,,missing_label,,
7423,TOX25572,CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C,0.0,valid,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)C3C(=O)C=C4C5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1,O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12,0,,included_representative,M_35daa53e9466f47f,calibration
7424,TOX25573,CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)[O-])O3)O2)O1,,valid,CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)C(C)C(=O)O)O3)O2)O1,CCC1(C2OC(C3OC(O)(CO)C(C)CC3C)CC2C)CCC(C2(C)CCC3(CC(O)C(C)C(C(C)C(OC)C(C)C(=O)O)O3)O2)O1,C1CCC(C2CCC(C3CCC(C4CCC5(CCCCO5)O4)O3)O2)OC1,0,,missing_label,,
7425,TOX25570,CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12,0.0,valid,CCOc1ccc2ccccc2c1C(=O)NC1C(=O)N2C(C(=O)O)C(C)(C)S[C@H]12,CCOc1ccc2ccccc2c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,O=C(NC1C(=O)N2CCSC12)c1cccc2ccccc12,0,,included_representative,M_3e0788f98b75042b,test
7426,TOX25571,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1,0.0,valid,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1,c1ccccc1,0,,included_representative,M_54e211ed83c65ceb,train
7427,TOX18881,O=S(=O)([O-])c1ccc(N=Nc2c(O)ccc3ccccc23)cc1,,valid,O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3ccccc23)cc1,O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3ccccc23)cc1,c1ccc(N=Nc2cccc3ccccc23)cc1,0,,missing_label,,
7428,TOX18887,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,1.0,valid,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,O=C1OC2(c3ccccc3Oc3ccccc32)c2ccccc21,0,,included_representative,M_f1d70d9736714e7c,test
7429,TOX18666,CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,1.0,valid,CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,c1ccncc1,0,,included_representative,M_41081d81cab4ae2e,train
7430,TOX18888,CCNc1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)c2ccccc12,1.0,valid,CCNc1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)c2ccccc12,CCNc1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)c2ccccc12,[N+]=C1C=CC(=C(c2ccccc2)c2cccc3ccccc23)C=C1,0,,included_representative,M_1098273d831f1eae,train
7431,TOX13390,COc1cc(/C=C/c2ccccc2)oc(=O)c1,,valid,COc1cc(/C=C/c2ccccc2)oc(=O)c1,COc1cc(C=Cc2ccccc2)oc(=O)c1,O=c1cccc(C=Cc2ccccc2)o1,0,,missing_label,,
7432,TOX16288,CCCCCCCCCCC(CO)CCCCCCCC,0.0,valid,CCCCCCCCCCC(CO)CCCCCCCC,CCCCCCCCCCC(CO)CCCCCCCC,__ACYCLIC__,0,,included_representative,M_4773bd292980f6ce,train
7433,TOX7050,CN(C)C(=S)[S-],0.0,valid,CN(C)C(=S)S,CN(C)C(=S)S,__ACYCLIC__,0,,included_representative,M_d8ff7e2c2debcfa5,train
7434,TOX7052,CC(C)(C)c1cccc(C(C)(C)C)c1O,1.0,valid,CC(C)(C)c1cccc(C(C)(C)C)c1O,CC(C)(C)c1cccc(C(C)(C)C)c1O,c1ccccc1,0,,included_representative,M_3c25f75e3b786250,train
7435,TOX3744,Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O,0.0,valid,Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O,Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O,O=C(Nc1ccccc1)c1ccccc1,0,,included_representative,M_808e1f6f4dda57ca,test
7436,TOX3745,OC1OC[C@@H](O)[C@H](O)[C@H]1O,0.0,valid,OC1OC[C@@H](O)[C@H](O)[C@H]1O,OC1COC(O)C(O)C1O,C1CCOCC1,0,,consistent_duplicate_collapsed,M_2d3c4bc9229ec237,calibration
7437,TOX3746,COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,1.0,valid,COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,O=C(Nc1ccc2[nH]cc(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4)cc3)c2c1)OC1CCCC1,0,,included_representative,M_8c2555ede47f3b4e,calibration
7438,TOX3747,Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,0.0,valid,Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,Nc1ccn(C2CCC(CO)O2)c(=O)n1,O=c1ncccn1C1CCCO1,0,,included_representative,M_b8368503752c18e4,test
7439,TOX3216,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,1.0,valid,NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_5891247965af1de9,train
7440,TOX3214,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,0.0,valid,NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_e72a9f67ca7cd5ea,train
7441,TOX3743,CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
7442,TOX3748,CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1,0.0,valid,CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1,CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1,c1ccc(-c2ccnc3ccnn23)cc1,0,,included_representative,M_f039d014b36741a1,train
7443,TOX3749,CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO,0.0,valid,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N,CC(=O)NC1C(N=C(N)N)C=C(C(=O)O)OC1C(O)C(O)CO,C1=COCCC1,0,,included_representative,M_80c2825700926437,calibration
7444,TOX26677,CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1,0.0,valid,CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1,CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1,O=C(OCC[NH+]1CCCCC1)C(c1ccccc1)c1ccccc1,0,,included_representative,M_09712479d45ec57b,test
7445,TOX29374,c1ccc2c(c1)CCc1ccccc1N2,,valid,c1ccc2c(c1)CCc1ccccc1N2,c1ccc2c(c1)CCc1ccccc1N2,c1ccc2c(c1)CCc1ccccc1N2,0,,missing_label,,
7446,TOX4978,O=C(O)c1cc(Cl)ccc1Cl,0.0,valid,O=C(O)c1cc(Cl)ccc1Cl,O=C(O)c1cc(Cl)ccc1Cl,c1ccccc1,0,,included_representative,M_8597ddc437d436dd,train
7447,TOX4979,O=C(O)c1c(Cl)cccc1Cl,0.0,valid,O=C(O)c1c(Cl)cccc1Cl,O=C(O)c1c(Cl)cccc1Cl,c1ccccc1,0,,included_representative,M_74eea978d83f96f5,train
7448,TOX4976,O=C(O)c1cccc(Cl)c1Cl,0.0,valid,O=C(O)c1cccc(Cl)c1Cl,O=C(O)c1cccc(Cl)c1Cl,c1ccccc1,0,,included_representative,M_d8710fdaade795cc,train
7449,TOX4977,O=C(O)c1ccc(Cl)cc1Cl,0.0,valid,O=C(O)c1ccc(Cl)cc1Cl,O=C(O)c1ccc(Cl)cc1Cl,c1ccccc1,0,,included_representative,M_541b4faa6612429e,train
7450,TOX29377,O=C1C=CC(=O)N1,,valid,O=C1C=CC(=O)N1,O=C1C=CC(=O)N1,O=C1C=CC(=O)N1,0,,missing_label,,
7451,TOX4970,O=Cc1c(Cl)cccc1Cl,0.0,valid,O=Cc1c(Cl)cccc1Cl,O=Cc1c(Cl)cccc1Cl,c1ccccc1,0,,included_representative,M_2ae819f129e08531,train
7452,TOX4971,O=Cc1ccc(Cl)c(Cl)c1,,valid,O=Cc1ccc(Cl)c(Cl)c1,O=Cc1ccc(Cl)c(Cl)c1,c1ccccc1,0,,missing_label,,
7453,TOX17224,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O,,multiple_carbon_fragments,,,,0,,missing_label,,
7454,TOX10707,C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6CC(O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1,,valid,C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6CC(O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1,CC1CCC2C(C)C3C(CC4C5CC=C6CC(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC43C)N2C1,C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3C(CC4C3CC3CCCCN34)C2C1,0,,missing_label,,
7455,TOX7443,C=CC(=O)NCOCCCC,0.0,valid,C=CC(=O)NCOCCCC,C=CC(=O)NCOCCCC,__ACYCLIC__,0,,included_representative,M_adeae1d244527961,train
7456,TOX7441,CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1,0.0,valid,CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1,CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_7da0c6eec46ac4c4,test
7457,TOX7449,CCCCCCCCCC#N,0.0,valid,CCCCCCCCCC#N,CCCCCCCCCC#N,__ACYCLIC__,0,,included_representative,M_42e75f71b7a1fab5,train
7458,TOX469,O=C1c2ccccc2CN2C(=O)c3ccccc3CN12,0.0,valid,O=C1c2ccccc2CN2C(=O)c3ccccc3CN12,O=C1c2ccccc2CN2C(=O)c3ccccc3CN12,O=C1c2ccccc2CN2C(=O)c3ccccc3CN12,0,,included_representative,M_aa9a47a2b6a82217,calibration
7459,TOX29309,ClCCCCBr,,valid,ClCCCCBr,ClCCCCBr,__ACYCLIC__,0,,missing_label,,
7460,TOX29308,CCCCCCCCCCCBr,,valid,CCCCCCCCCCCBr,CCCCCCCCCCCBr,__ACYCLIC__,0,,missing_label,,
7461,TOX26179,COc1nccnc1NS(=O)(=O)c1ccc(N)cc1,0.0,valid,COc1nccnc1NS(=O)(=O)c1ccc(N)cc1,COc1nccnc1NS(=O)(=O)c1ccc(N)cc1,O=S(=O)(Nc1cnccn1)c1ccccc1,0,,included_representative,M_dfd3223c4c1bad14,test
7462,TOX26178,CCCOc1ccc2nc(NC(=O)OC)sc2c1,1.0,valid,CCCOc1ccc2nc(NC(=O)OC)sc2c1,CCCOc1ccc2nc(NC(=O)OC)sc2c1,c1ccc2scnc2c1,0,,included_representative,M_d971a6ede8a2c9bc,test
7463,TOX26177,CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1,,valid,CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1,CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1,c1ccc2c(c1)Sc1ccccc1N2CC1CCCNC1,0,,missing_label,,
7464,TOX26176,O=C(CCN1CCN(CCO)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,,valid,O=C(CCN1CCN(CCO)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,O=C(CCN1CCN(CCO)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,O=C(CCN1CCNCC1)N1c2ccccc2Sc2ccccc21,0,,missing_label,,
7465,TOX29307,CCCCCCCCCBr,0.0,valid,CCCCCCCCCBr,CCCCCCCCCBr,__ACYCLIC__,0,,included_representative,M_0372c124bb454931,train
7466,TOX29301,O=C(Cl)c1ccc(F)c(Cl)c1,0.0,valid,O=C(Cl)c1ccc(F)c(Cl)c1,O=C(Cl)c1ccc(F)c(Cl)c1,c1ccccc1,0,,included_representative,M_0093a75c12855444,train
7467,TOX29303,O=S(=O)(Cl)c1c(Cl)cccc1Cl,0.0,valid,O=S(=O)(Cl)c1c(Cl)cccc1Cl,O=S(=O)(Cl)c1c(Cl)cccc1Cl,c1ccccc1,0,,included_representative,M_3b25289543eeed2d,train
7468,TOX27552,CCCCCCOC(=O)CCCCC,0.0,valid,CCCCCCOC(=O)CCCCC,CCCCCCOC(=O)CCCCC,__ACYCLIC__,0,,included_representative,M_e4503d019f55f65c,train
7469,TOX27553,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,,valid,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,__ACYCLIC__,0,,missing_label,,
7470,TOX27551,CCCCC1CCCCC(=O)O1,0.0,valid,CCCCC1CCCCC(=O)O1,CCCCC1CCCCC(=O)O1,O=C1CCCCCO1,0,,included_representative,M_59efd11337140226,train
7471,TOX27556,CC=C(C)C(=O)OCCC(C)CCC=C(C)C,0.0,valid,CC=C(C)C(=O)OCCC(C)CCC=C(C)C,CC=C(C)C(=O)OCCC(C)CCC=C(C)C,__ACYCLIC__,0,,included_representative,M_6738225599b87d0b,train
7472,TOX27554,CC/C=C\CCOC(=O)c1ccccc1,0.0,valid,CC/C=C\CCOC(=O)c1ccccc1,CCC=CCCOC(=O)c1ccccc1,c1ccccc1,0,,included_representative,M_27f034e552b67b7e,train
7473,TOX27558,C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,valid,C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,__ACYCLIC__,0,,included_representative,M_291a9abc42c5ce5f,train
7474,TOX27559,CCCCCCOC(=O)CCC,0.0,valid,CCCCCCOC(=O)CCC,CCCCCCOC(=O)CCC,__ACYCLIC__,0,,included_representative,M_9caf053bf85d285a,train
7475,TOX21680,ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl,1.0,valid,ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl,ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl,C1=CC2CCC1C2,0,,included_representative,M_084ddb592d0ed89a,train
7476,TOX21681,O=[N+]([O-])c1ccc(O/N=C/c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1,1.0,valid,O=[N+]([O-])c1ccc(ON=Cc2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(ON=Cc2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1,C(=NOc1ccccc1)c1ccccc1,0,,included_representative,M_a07a0a1d2ddb0d32,calibration
7477,TOX21682,O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21,,valid,O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21,O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21,O=S1(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc21,0,,missing_label,,
7478,TOX21684,CCOP(=S)(OCC)Oc1cc(Cl)c(Br)cc1Cl,,valid,CCOP(=S)(OCC)Oc1cc(Cl)c(Br)cc1Cl,CCOP(=S)(OCC)Oc1cc(Cl)c(Br)cc1Cl,c1ccccc1,0,,missing_label,,
7479,TOX5513,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1,1.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
7480,TOX21689,CCOC(=O)c1cnc2cc(OCC(C)C)c(OCC(C)C)cc2c1O,0.0,valid,CCOC(=O)c1c[nH]c2cc(OCC(C)C)c(OCC(C)C)cc2c1=O,CCOC(=O)c1c[nH]c2cc(OCC(C)C)c(OCC(C)C)cc2c1=O,O=c1cc[nH]c2ccccc12,0,,included_representative,M_9d80f0931216e458,train
7481,TOX4276,C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1,1.0,valid,C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1,C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1,c1ccc(OC2CCCCC2)cc1,0,,included_representative,M_848d1a6bc6cbdc35,train
7482,TOX26799,O=c1cc(O)c(Cl)c[nH]1,,valid,O=c1cc(O)[nH]cc1Cl,O=c1cc(O)[nH]cc1Cl,O=c1cc[nH]cc1,0,,missing_label,,
7483,TOX26798,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1,0.0,valid,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1,c1ccccc1,0,,included_representative,M_eff6011ce43830b0,train
7484,TOX14113,C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CCC2=O,0.0,valid,C[C@]12CCC(=O)C(=O)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,CC12CCC3C(CCC4C(=O)C(=O)CCC43C)C1CCC2=O,O=C1CCC2C(CCC3C4CCC(=O)C4CCC23)C1=O,0,,included_representative,M_c22d7f4c4359b809,train
7485,TOX26792,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12,,valid,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12,CC(NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12,c1ccc(CCCNCc2cccc3ccccc23)cc1,0,,missing_label,,
7486,TOX26791,CCCCCc1ccc(C)cc1O,1.0,valid,CCCCCc1ccc(C)cc1O,CCCCCc1ccc(C)cc1O,c1ccccc1,0,,included_representative,M_3c994ab713087ac0,train
7487,TOX26790,CCCOC(=O)c1ccccc1O,0.0,valid,CCCOC(=O)c1ccccc1O,CCCOC(=O)c1ccccc1O,c1ccccc1,0,,included_representative,M_1c306d2a10110ad1,train
7488,TOX26795,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)c1csc(N)n1,0.0,valid,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)c1csc(N)n1,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CSC12)c1csc(N)n1,N=C(C(=O)NC1C(=O)N2C=C(C[n+]3ccc[nH]3)CSC12)c1cscn1,0,,included_representative,M_2f4caa5bb563c309,train
7489,TOX22089,CCCCCCCCCCCCSC#N,0.0,valid,CCCCCCCCCCCCSC#N,CCCCCCCCCCCCSC#N,__ACYCLIC__,0,,included_representative,M_5f7d04270c3a30ff,train
7490,TOX22083,CC1(C)[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)[C@H]1/C=C1\CCSC1=O,,valid,CC1(C)C(C(=O)OCc2coc(Cc3ccccc3)c2)[C@H]1/C=C1\CCSC1=O,CC1(C)C(C=C2CCSC2=O)C1C(=O)OCc1coc(Cc2ccccc2)c1,O=C1SCCC1=CC1CC1C(=O)OCc1coc(Cc2ccccc2)c1,0,,missing_label,,
7491,TOX22080,CCOP(=S)(OCC)Oc1cc(-c2ccccc2)on1,,valid,CCOP(=S)(OCC)Oc1cc(-c2ccccc2)on1,CCOP(=S)(OCC)Oc1cc(-c2ccccc2)on1,c1ccc(-c2ccno2)cc1,0,,missing_label,,
7492,TOX22086,CCCCCCCCCCCCN1CCCCCC1=O,,valid,CCCCCCCCCCCCN1CCCCCC1=O,CCCCCCCCCCCCN1CCCCCC1=O,O=C1CCCCCN1,0,,missing_label,,
7493,TOX22084,CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1,0.0,valid,CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1,CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1,c1ccccc1,0,,included_representative,M_86396db4f94aafa4,train
7494,TOX9679,Cl[Sn](Cl)(Cl)Cl,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
7495,TOX25296,NCc1ccc(S(N)(=O)=O)cc1,0.0,valid,NCc1ccc(S(N)(=O)=O)cc1,NCc1ccc(S(N)(=O)=O)cc1,c1ccccc1,0,,included_representative,M_567710a0c4df24c9,train
7496,TOX9670,CC1CC(CC2CCC(N)C(C)C2)CCC1N,0.0,valid,CC1CC(CC2CCC(N)C(C)C2)CCC1N,CC1CC(CC2CCC(N)C(C)C2)CCC1N,C1CCC(CC2CCCCC2)CC1,0,,included_representative,M_8a344cc7a6f9bc97,test
7497,TOX9671,CC(O)(P(=O)([O-])O)P(=O)([O-])O,0.0,valid,CC(O)(P(=O)(O)O)P(=O)(O)O,CC(O)(P(=O)(O)O)P(=O)(O)O,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_f533e08745bad20b,train
7498,TOX9677,O=[Si]=O,0.0,no_carbon_parent,,,,0,,no_carbon_parent,,
7499,TOX24909,CO[Si](C)(OC)c1ccccc1,0.0,valid,CO[Si](C)(OC)c1ccccc1,CO[Si](C)(OC)c1ccccc1,c1ccccc1,0,,included_representative,M_cca8a8035dfca0b0,train
7500,TOX20795,Cc1ccc(S(=O)(=O)[N-]Cl)cc1,0.0,valid,Cc1ccc(S(=O)(=O)NCl)cc1,Cc1ccc(S(=O)(=O)NCl)cc1,c1ccccc1,0,,included_representative,M_b6d796e29271921c,train
7501,TOX20794,[O-]c1ccccc1-c1ccccc1,1.0,valid,Oc1ccccc1-c1ccccc1,Oc1ccccc1-c1ccccc1,c1ccc(-c2ccccc2)cc1,0,,consistent_duplicate_collapsed,M_7b37e59d2eb1b43f,train
7502,TOX5166,O=[N+]([O-])c1cccc2cccc([N+](=O)[O-])c12,,valid,O=[N+]([O-])c1cccc2cccc([N+](=O)[O-])c12,O=[N+]([O-])c1cccc2cccc([N+](=O)[O-])c12,c1ccc2ccccc2c1,0,,missing_label,,
7503,TOX5167,O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O,0.0,valid,O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O,O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O,c1ccc2ccccc2c1,0,,included_representative,M_2facf54b6c6c78ab,test
7504,TOX5164,O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1,,valid,O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1,O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1,c1ccc2ccccc2c1,0,,missing_label,,
7505,TOX5165,O=[N+]([O-])c1cccc2c([N+](=O)[O-])cccc12,0.0,valid,O=[N+]([O-])c1cccc2c([N+](=O)[O-])cccc12,O=[N+]([O-])c1cccc2c([N+](=O)[O-])cccc12,c1ccc2ccccc2c1,0,,included_representative,M_afc91475f63fafb5,test
7506,TOX865,Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,1.0,valid,Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_f6efc1f8e3b49aa5,calibration
7507,TOX22335,CCCCOC(=O)[C@H](C)O,0.0,valid,CCCCOC(=O)C(C)O,CCCCOC(=O)C(C)O,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_52a5ecee39d93b5b,train
7508,TOX22337,CCCOC(=O)CC,,valid,CCCOC(=O)CC,CCCOC(=O)CC,__ACYCLIC__,0,,missing_label,,
7509,TOX22338,CC(COC(C)(C)C)OCCCO,0.0,valid,CC(COC(C)(C)C)OCCCO,CC(COC(C)(C)C)OCCCO,__ACYCLIC__,0,,included_representative,M_6a5efb4c7b268832,train
7510,TOX20246,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1,,valid,CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc(S(C)(=O)=O)cc1,CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc(S(C)(=O)=O)cc1,C1=Cc2ccccc2C1=Cc1ccccc1,0,,missing_label,,
7511,TOX20245,OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl,0.0,valid,OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl,OCC1OC(OC2(CCl)OC(CCl)C(O)C2O)C(O)C(O)C1Cl,C1CCC(OC2CCCO2)OC1,0,,included_representative,M_24553351e7dfb2a3,test
7512,TOX14566,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H]([NH2+]C)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.O=C([O-])c1ccccc1,1.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
7513,TOX20243,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,,valid,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21,c1ccc(C2CCCc3ccccc32)cc1,0,,missing_label,,
7514,TOX28689,O=C(Nc1ccc(/C=C/c2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1cc(S(=O)(=O)O)c2cccnc2c1O,,valid,O=C(Nc1ccc(C=Cc2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1cc(S(=O)(=O)O)c2cccnc2c1O,O=C(Nc1ccc(C=Cc2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1cc(S(=O)(=O)O)c2cccnc2c1O,O=C(Nc1ccc(C=Cc2ccc(NC(=O)c3ccc4cccnc4c3)cc2)cc1)c1ccc2cccnc2c1,0,,missing_label,,
7515,TOX2254,CCOP(=S)(OCC)SCSC(C)(C)C,,valid,CCOP(=S)(OCC)SCSC(C)(C)C,CCOP(=S)(OCC)SCSC(C)(C)C,__ACYCLIC__,0,,missing_label,,
7516,TOX28685,CN(CC(=O)N1CCOCC1)Cc1c(Cl)cccc1NC(=O)c1ccccc1,,valid,CN(CC(=O)N1CCOCC1)Cc1c(Cl)cccc1NC(=O)c1ccccc1,CN(CC(=O)N1CCOCC1)Cc1c(Cl)cccc1NC(=O)c1ccccc1,O=C(Nc1ccccc1CNCC(=O)N1CCOCC1)c1ccccc1,0,,missing_label,,
7517,TOX28684,CN1CCN(C2=Nc3ccccc3Cc3ccccc32)CC1,,valid,CN1CCN(C2=Nc3ccccc3Cc3ccccc32)CC1,CN1CCN(C2=Nc3ccccc3Cc3ccccc32)CC1,c1ccc2c(c1)Cc1ccccc1C(N1CCNCC1)=N2,0,,missing_label,,
7518,TOX28683,O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCN(CCO)CC1,0.0,valid,O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCN(CCO)CC1,O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCN(CCO)CC1,O=C(Cn1c(=O)sc2ccccc21)N1CCNCC1,0,,included_representative,M_f80304c1747f4f73,train
7519,TOX28682,COc1cc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC,,valid,COc1cc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC,COc1cc(CC2NCCc3cc(O)c(O)cc32)cc(OC)c1OC,c1ccc(CC2NCCc3ccccc32)cc1,0,,missing_label,,
7520,TOX2524,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,0.0,valid,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,0,,included_representative,M_076f990333cad32c,test
7521,TOX1519,CCCCOCCOCCO,0.0,valid,CCCCOCCOCCO,CCCCOCCOCCO,__ACYCLIC__,0,,included_representative,M_c895c4c4f979f5b6,train
7522,TOX1518,O=C(O)/C=C/C(=O)O,0.0,valid,O=C(O)/C=C/C(=O)O,O=C(O)C=CC(=O)O,__ACYCLIC__,0,,included_representative,M_b4c46c0f81a04eaa,train
7523,TOX1517,O=C(O)/C=C\C(=O)O,0.0,valid,O=C(O)/C=C\C(=O)O,O=C(O)C=CC(=O)O,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_b4c46c0f81a04eaa,train
7524,TOX1516,CCC(C)=O,0.0,valid,CCC(C)=O,CCC(C)=O,__ACYCLIC__,0,,included_representative,M_a6d7f82acf053a5c,train
7525,TOX1515,CCCC(=O)O,0.0,valid,CCCC(=O)O,CCCC(=O)O,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_c29085349d6e3640,train
7526,TOX1513,CCCC=O,0.0,valid,CCCC=O,CCCC=O,__ACYCLIC__,0,,included_representative,M_db6de2fd6561aa41,train
7527,TOX2253,CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,,valid,CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,O=C(OCc1coc(Cc2ccccc2)c1)C1CC1,0,,missing_label,M_9c68e50dd14470e0,train
7528,TOX2991,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,0.0,valid,CC[C@H]1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)CC(C)C(=O)C(C)[C@@H](O)[C@]1(C)O,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,O=C1CCCCOC(=O)CC(OC2CCCCO2)CC(OC2CCCCO2)CCC1,0,,included_representative,M_a21af27680c7b856,train
7529,TOX7201,CCC(=O)OC,0.0,valid,CCC(=O)OC,CCC(=O)OC,__ACYCLIC__,0,,included_representative,M_ccc51878bebf4306,train
7530,TOX7200,c1cc(-c2ccncc2)ccn1,0.0,valid,c1cc(-c2ccncc2)ccn1,c1cc(-c2ccncc2)ccn1,c1cc(-c2ccncc2)ccn1,0,,included_representative,M_dee9bd7aa80fd759,test
7531,TOX7205,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,0.0,valid,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,O1[SiH2]O[SiH2]O[SiH2]O[SiH2]1,0,,included_representative,M_55a550b608c5667a,test
7532,TOX7204,CN=C=S,0.0,valid,CN=C=S,CN=C=S,__ACYCLIC__,0,,included_representative,M_eba28e7b61370bb2,train
7533,TOX7206,CC(C)=CCO,0.0,valid,CC(C)=CCO,CC(C)=CCO,__ACYCLIC__,0,,included_representative,M_72f7fb25e1ef6cc4,train
7534,TOX3914,COP(=O)(OC)O/C(C)=C/C(=O)N(C)C,,valid,COP(=O)(OC)O/C(C)=C/C(=O)N(C)C,COP(=O)(OC)OC(C)=CC(=O)N(C)C,__ACYCLIC__,0,,missing_label,,
7535,TOX3917,ClCCOCOCCCl,0.0,valid,ClCCOCOCCCl,ClCCOCOCCCl,__ACYCLIC__,0,,included_representative,M_fd24ace8caa87d3d,train
7536,TOX520,CC(C)=CCl,0.0,valid,CC(C)=CCl,CC(C)=CCl,__ACYCLIC__,0,,included_representative,M_852ffcc96719959d,train
7537,TOX5209,O=C1c2c(O)ccc(Nc3ccc(CCO)cc3)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21,1.0,valid,O=c1ccc(=Nc2ccc(CCO)cc2)c2c(O)c3c(=[N+]([O-])O)ccc(=O)c3c(O)c12,O=c1ccc(=Nc2ccc(CCO)cc2)c2c(O)c3c(=[N+]([O-])O)ccc(=O)c3c(O)c12,[N+]=c1ccc(=O)c2cc3c(=O)ccc(=Nc4ccccc4)c3cc12,0,,included_representative,M_c905362868671a35,calibration
7538,TOX2629,O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21,,valid,Oc1c(C2=CC[C@@H](c3ccc(Cl)cc3)CC2)c(O)c2ccccc2c1O,Oc1c(C2=CCC(c3ccc(Cl)cc3)CC2)c(O)c2ccccc2c1O,C1=C(c2ccc3ccccc3c2)CCC(c2ccccc2)C1,0,,missing_label,,
7539,TOX2353,Oc1ccc(-c2ccccc2)c(Cl)c1,1.0,valid,Oc1ccc(-c2ccccc2)c(Cl)c1,Oc1ccc(-c2ccccc2)c(Cl)c1,c1ccc(-c2ccccc2)cc1,0,,included_representative,M_d5bae8dd4d594ef3,train
7540,TOX24568,O=C1CCCCCCCCCCC(=O)OCCO1,,valid,O=C1CCCCCCCCCCC(=O)OCCO1,O=C1CCCCCCCCCCC(=O)OCCO1,O=C1CCCCCCCCCCC(=O)OCCO1,0,,missing_label,,
7541,TOX24563,O=[PH]1Oc2ccccc2-c2ccccc21,0.0,valid,O=[PH]1Oc2ccccc2-c2ccccc21,O=[PH]1Oc2ccccc2-c2ccccc21,O=[PH]1Oc2ccccc2-c2ccccc21,0,,included_representative,M_500eae1098dd4b6a,test
7542,TOX24560,O=[N+]([O-])C1(Br)COCOC1,,valid,O=[N+]([O-])C1(Br)COCOC1,O=[N+]([O-])C1(Br)COCOC1,C1COCOC1,0,,missing_label,,
7543,TOX24561,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,0.0,valid,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,c1ccccc1,0,,included_representative,M_db6f02cdca78ae15,train
7544,TOX21046,CC#CCC(C)[C@H](O)/C=C/C1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O,0.0,valid,CC#CCC(C)[C@H](O)/C=C/C1[C@H](O)C[C@@H]2C/C(=C\CCCC(=O)O)C[C@H]12,CC#CCC(C)C(O)C=CC1C(O)CC2CC(=CCCCC(=O)O)CC21,C=C1CC2CCCC2C1,0,,included_representative,M_bc57203a4f37da08,train
7545,TOX21047,CC(C)Cn1cnc2c(N)nc3ccccc3c21,0.0,valid,CC(C)Cn1cnc2c(N)nc3ccccc3c21,CC(C)Cn1cnc2c(N)nc3ccccc3c21,c1ccc2c(c1)ncc1nc[nH]c12,0,,included_representative,M_cb372ad0cf51e063,test
7546,TOX24564,CN(C)CCCN(C)CCCN(C)C,0.0,valid,CN(C)CCCN(C)CCCN(C)C,CN(C)CCCN(C)CCCN(C)C,__ACYCLIC__,0,,included_representative,M_af137fc90515c352,train
7547,TOX24565,NCCCOCCOCCOCCCN,0.0,valid,NCCCOCCOCCOCCCN,NCCCOCCOCCOCCCN,__ACYCLIC__,0,,included_representative,M_537d4efa150a93c8,train
7548,TOX17038,N#CSc1ccc(N)c([N+](=O)[O-])c1,1.0,valid,N#CSc1ccc(N)c([N+](=O)[O-])c1,N#CSc1ccc(N)c([N+](=O)[O-])c1,c1ccccc1,0,,included_representative,M_40e1809d32f05300,train
7549,TOX25969,CC(=O)N[C@H]1[C@@H](O[C@@H]2C(C(=O)[O-])C[C@@H](O[C@@H]3[C@@H](CO)O[C@H](OC4C(C(=O)[O-])O[C@@H](OC5[C@H]6CO[C@H](O6)[C@H](NS(=O)(=O)[O-])[C@H]5O)[C@H](O)[C@H]4O)[C@H](NC(C)=O)[C@H]3C)[C@H](O)[C@H]2O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2O)[C@@H]1O,0.0,valid,CC(=O)N[C@H]1[C@@H](OC2C(C(=O)O)O[C@@H](OC3[C@H]4CO[C@H](O4)[C@H](NS(=O)(=O)O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2CC(C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4OC(C(=O)O)=C[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1C,CC(=O)NC1C(OC2C(C(=O)O)OC(OC3C4COC(O4)C(NS(=O)(=O)O)C3O)C(O)C2O)OC(CO)C(OC2CC(C(=O)O)C(OC3OC(COS(=O)(=O)O)C(OC4OC(C(=O)O)=CC(O)C4O)C(O)C3NC(C)=O)C(O)C2O)C1C,C1=COC(OC2CCC(OC3CCC(OC4CCC(OC5CCC(OC6CCC7OCC6O7)OC5)OC4)CC3)OC2)CC1,0,,included_representative,M_812c21fb39174e05,train
7550,TOX25965,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)OCC)c1ccnc2ccc(OC)cc12,0.0,valid,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)OCC)c1ccnc2ccc(OC)cc12,C=CC1CN2CCC1CC2C(OC(=O)OCC)c1ccnc2ccc(OC)cc12,c1ccc2c(CC3CC4CCN3CC4)ccnc2c1,0,,included_representative,M_9b878331cc2dacb1,test
7551,TOX25964,CC(C)=CCC[C@@](C)(O)[C@H]1CC=C(C)CC1,,valid,CC(C)=CCC[C@@](C)(O)[C@H]1CC=C(C)CC1,CC(C)=CCCC(C)(O)C1CC=C(C)CC1,C1=CCCCC1,0,,missing_label,,
7552,TOX25967,O=C1c2c(O)cccc2[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21,0.0,valid,OCc1cc(O)c2c(O)c3c(O)cccc3c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1,OCc1cc(O)c2c(O)c3c(O)cccc3c(C3OC(CO)C(O)C(O)C3O)c2c1,c1ccc2c(C3CCCCO3)c3ccccc3cc2c1,0,,included_representative,M_56d0be54b7eb3b36,calibration
7553,TOX25961,CC(N)Cc1ccc(O)cc1,0.0,valid,CC(N)Cc1ccc(O)cc1,CC(N)Cc1ccc(O)cc1,c1ccccc1,0,,included_representative,M_540da1e5f73bfb5b,train
7554,TOX25960,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,1.0,valid,O=C1C=Cc2c(c(O)c3ccccc3c2O)C1=O,O=C1C=Cc2c(c(O)c3ccccc3c2O)C1=O,O=C1C=Cc2cc3ccccc3cc2C1=O,0,,included_representative,M_3c31decb6db1573e,train
7555,TOX25963,COc1cc(OC)cc(OC)c1,0.0,valid,COc1cc(OC)cc(OC)c1,COc1cc(OC)cc(OC)c1,c1ccccc1,0,,included_representative,M_833ff032d7d8950f,train
7556,TOX501,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,0.0,valid,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_c116d02c14d94113,calibration
7557,TOX504,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,0.0,valid,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,O=c1cc[nH]n1-c1ccccc1,0,,included_representative,M_73a506a14d04e8d8,train
7558,TOX505,CN(C)CCO,0.0,valid,CN(C)CCO,CN(C)CCO,__ACYCLIC__,0,,included_representative,M_7c4f360ab8e50281,train
7559,TOX507,CN(C)c1ccccc1,0.0,valid,CN(C)c1ccccc1,CN(C)c1ccccc1,c1ccccc1,0,,included_representative,M_fe2f0f3af081380a,train
7560,TOX508,C[As](C)(=O)O,0.0,unsupported_parent_element,,,,0,,unsupported_parent_element,,
7561,TOX509,CC1(C)C(=O)NC(=O)NC1=O,0.0,valid,CC1(C)C(=O)NC(=O)NC1=O,CC1(C)C(=O)NC(=O)NC1=O,O=C1CC(=O)NC(=O)N1,0,,included_representative,M_f7ff2dab57638f8e,calibration
7562,TOX21306,O=C(c1ccc(O)cc1O)c1ccc(O)cc1O,1.0,valid,O=C(c1ccc(O)cc1O)c1ccc(O)cc1O,O=C(c1ccc(O)cc1O)c1ccc(O)cc1O,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_3349264ce7d3bc68,test
7563,TOX21302,C=C(C)C(=O)OCCOC1CC2CC1C1C=CCC21,0.0,valid,C=C(C)C(=O)OCCOC1CC2CC1C1C=CCC21,C=C(C)C(=O)OCCOC1CC2CC1C1C=CCC21,C1=CC2C3CCC(C3)C2C1,0,,included_representative,M_5f20e3f7f30b2212,test
7564,TOX21308,OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,,valid,OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,c1ccc(Cc2ccccc2)cc1,0,,missing_label,,
7565,TOX28521,CCN(CC)CCOC(=O)c1ccc(N)cc1Cl,0.0,valid,CCN(CC)CCOC(=O)c1ccc(N)cc1Cl,CCN(CC)CCOC(=O)c1ccc(N)cc1Cl,c1ccccc1,0,,included_representative,M_25ba24335e8ec366,train
7566,TOX3007,CCN(CC)C(=O)c1ccc(O)c(OC)c1,0.0,valid,CCN(CC)C(=O)c1ccc(O)c(OC)c1,CCN(CC)C(=O)c1ccc(O)c(OC)c1,c1ccccc1,0,,included_representative,M_14064c677abf7f0d,train
7567,TOX3005,C1CNCCN1.C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
7568,TOX3004,CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C,,valid,CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C,CCCCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C,c1ccc2c(c1)CCC1C2CCC2CCCC21,0,,missing_label,,
7569,TOX28526,CC(=O)OC(C)OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1,0.0,valid,CC(=O)OC(C)OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1,CC(=O)OC(C)OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1,c1ccc(-c2ccccc2)cc1,0,,included_representative,M_bfce8b39492cd027,train
7570,TOX3001,CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C,,valid,CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C,CCCCCCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C,c1ccc2c(c1)CCC1C2CCC2CCCC21,0,,missing_label,,
7571,TOX3000,CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CC)CC[C@@H]12,0.0,valid,CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CC)CC[C@@H]12,CCC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(OC(=O)CC)CCC12,c1ccc2c(c1)CCC1C2CCC2CCCC21,0,,included_representative,M_c38688c1718db3bb,calibration
7572,TOX25210,CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC,0.0,valid,CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC,CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC,c1ccccc1,0,,included_representative,M_b5b542e5297947d3,train
7573,TOX25217,FC(F)(F)c1ccccc1-n1ccnc1,0.0,valid,FC(F)(F)c1ccccc1-n1ccnc1,FC(F)(F)c1ccccc1-n1ccnc1,c1ccc(-n2ccnc2)cc1,0,,included_representative,M_9b79919e7604cc3b,calibration
7574,TOX25216,N#CC(C#N)=Cc1cc(O)c(O)c(O)c1,,valid,N#CC(C#N)=Cc1cc(O)c(O)c(O)c1,N#CC(C#N)=Cc1cc(O)c(O)c(O)c1,c1ccccc1,0,,missing_label,,
7575,TOX25215,N#CC(C#N)=Cc1ccc(O)c(O)c1,1.0,valid,N#CC(C#N)=Cc1ccc(O)c(O)c1,N#CC(C#N)=Cc1ccc(O)c(O)c1,c1ccccc1,0,,included_representative,M_e58d72fc7945b7a6,train
7576,TOX11863,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,valid,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,__ACYCLIC__,0,,included_representative,M_8e58943e0a19095f,train
7577,TOX11862,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,,valid,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,__ACYCLIC__,0,,missing_label,,
7578,TOX11860,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,valid,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,__ACYCLIC__,0,,included_representative,M_5bc76544fcbe4771,train
7579,TOX11865,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,valid,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_d156c7f61581a866,train
7580,TOX11864,O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,,valid,O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,__ACYCLIC__,0,,missing_label,,
7581,TOX26094,COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13,0.0,valid,COC(=O)C1C=C2CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13,COC(=O)C1C=C2CC(=O)CCC2(C)C23OC2CC2(C)C(CCC24CCC(=O)O4)C13,O=C1CCC2C(=CCC3C4CCC5(CCC(=O)O5)C4CC4OC423)C1,0,,included_representative,M_a4af23d3acb1f5b6,test
7582,TOX26095,CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C,0.0,valid,CC(C)CC(=O)NC(C(=O)NC(C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC(C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C,CC(C)CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C)C(C)C,__ACYCLIC__,0,,included_representative,M_841a8b3066738d2b,train
7583,TOX26096,CN(C)CCc1ccc(O)cc1,0.0,valid,CN(C)CCc1ccc(O)cc1,CN(C)CCc1ccc(O)cc1,c1ccccc1,0,,included_representative,M_dedf880e0edc88a9,train
7584,TOX26097,CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O,0.0,valid,CC1(C)SC2C(N)C(=O)N2C1C(=O)O,CC1(C)SC2C(N)C(=O)N2C1C(=O)O,O=C1CC2SCCN12,0,,included_representative,M_9af4c2f13078f63b,train
7585,TOX26090,c1cc2c(c(N3CCNCC3)c1)OCCO2,0.0,valid,c1cc2c(c(N3CCNCC3)c1)OCCO2,c1cc2c(c(N3CCNCC3)c1)OCCO2,c1cc2c(c(N3CCNCC3)c1)OCCO2,0,,included_representative,M_11516d2f63fc16aa,train
7586,TOX26091,CC1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2ccccc2-n2cccc21,,valid,CC1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2ccccc2-n2cccc21,CC1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2ccccc2-n2cccc21,O=c1[nH]c2ccccc2n1C1CCN(CC2OCc3ccccc3-n3cccc32)CC1,0,,missing_label,,
7587,TOX26092,CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21,1.0,valid,CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21,CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21,O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1cc2ccccc2[nH]1,0,,included_representative,M_4448a281f5fd8c4a,train
7588,TOX26093,O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(CP(=O)(O)O)c1=O,0.0,valid,O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(CP(=O)(O)O)c1=O,O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(CP(=O)(O)O)c1=O,O=c1[nH]c2ccc(N3CCOCC3)cc2[nH]c1=O,0,,included_representative,M_f60a4bed98ac2840,test
7589,TOX26099,COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5,0.0,valid,COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5,COC1=CC=C2C3Cc4ccc(OC)c5c4C2(CCN3C)C1O5,C1=CC2Oc3cccc4c3C23CCNC(C4)C3=C1,0,,included_representative,M_f0ae54eae79d8eb3,train
7590,TOX26548,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,0.0,valid,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,__ACYCLIC__,0,,included_representative,M_d382b48603438c95,train
7591,TOX22478,Cc1ccc(N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C)cc1,1.0,valid,Cc1ccc(N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C)cc1,Cc1ccc(N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C)cc1,c1ccccc1,0,,included_representative,M_d41b2817e8bb2799,train
7592,TOX6981,CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1,,valid,CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1,CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1,c1ccccc1,0,,missing_label,,
7593,TOX6984,Cc1ccc([N+](=O)[O-])cc1Cl,,valid,Cc1ccc([N+](=O)[O-])cc1Cl,Cc1ccc([N+](=O)[O-])cc1Cl,c1ccccc1,0,,missing_label,,
7594,TOX26898,COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC,0.0,valid,COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC,COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC,c1ccc(Sc2ccccc2)cc1,0,,included_representative,M_29f651c79180ff2e,test
7595,TOX26322,CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O,,valid,CC(C)[C@@]1(NC(=O)C2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)C(Cc3ccccc3)N2C1=O,CC(C)C1(NC(=O)C2CC3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O,O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1CNC2Cc3c[nH]c4cccc(c34)C2C1,0,,missing_label,,
7596,TOX26323,C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,,valid,C[C@@H](CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,C1=C2c3cccc4[nH]cc(c34)CC2NCC1,0,,missing_label,,
7597,TOX26320,CCN(CC)C(=O)N[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1,1.0,valid,CCN(CC)C(=O)N[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1,CCN(CC)C(=O)NC1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,C1=C2c3cccc4[nH]cc(c34)CC2NCC1,0,,included_representative,M_bf66ddc38f568dbc,test
7598,TOX26321,C=CCN1CCc2nc(N)sc2CC1,0.0,valid,C=CCN1CCc2nc(N)sc2CC1,C=CCN1CCc2nc(N)sc2CC1,c1nc2c(s1)CCNCC2,0,,included_representative,M_96378a1aeef78528,train
7599,TOX26326,CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1,,valid,CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1,CN(C(=O)Cc1ccccc1)C1CCC2(CCCO2)CC1N1CCCC1,O=C(Cc1ccccc1)NC1CCC2(CCCO2)CC1N1CCCC1,0,,missing_label,,
7600,TOX26324,CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21,0.0,valid,CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21,CN1CC(NS(=O)(=O)N(C)C)CC2c3cccc4c3c(cn4C)CC21,c1cc2c3c(c[nH]c3c1)CC1NCCCC21,0,,included_representative,M_d8fe67e03e8c5822,train
7601,TOX26325,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.CI,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
7602,TOX6572,CC(C)(C)NSc1nc2ccccc2s1,1.0,valid,CC(C)(C)NSc1nc2ccccc2s1,CC(C)(C)NSc1nc2ccccc2s1,c1ccc2scnc2c1,0,,included_representative,M_4b4db6feeee61f40,test
7603,TOX15180,C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,,valid,C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,O=C1C=CC(OC(=O)C2CC2)C1,0,,missing_label,,
7604,TOX15186,CC1=CC(=O)CCC1,0.0,valid,CC1=CC(=O)CCC1,CC1=CC(=O)CCC1,O=C1C=CCCC1,0,,included_representative,M_7aa2262c615f7be1,calibration
7605,TOX7858,CC(C)c1ccccc1C(C)C,,valid,CC(C)c1ccccc1C(C)C,CC(C)c1ccccc1C(C)C,c1ccccc1,0,,missing_label,,
7606,TOX7588,O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1,0.0,valid,O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1,O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1,C1CCC(CC2CCCCC2)CC1,0,,included_representative,M_f110b2c7d42185ee,test
7607,TOX7589,CCCCOCC(C)O,,valid,CCCCOCC(C)O,CCCCOCC(C)O,__ACYCLIC__,0,,missing_label,,
7608,TOX7586,C=C(C)C(=O)OCC[N+](C)(C)C,0.0,valid,C=C(C)C(=O)OCC[N+](C)(C)C,C=C(C)C(=O)OCC[N+](C)(C)C,__ACYCLIC__,0,,included_representative,M_6091f5a131647742,train
7609,TOX7584,c1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1,0.0,valid,c1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1,c1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1,c1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1,0,,included_representative,M_426f9e64b13d245a,test
7610,TOX7857,CC(C)C(=O)OCC(C)(C)C(O)C(C)C,0.0,valid,CC(C)C(=O)OCC(C)(C)C(O)C(C)C,CC(C)C(=O)OCC(C)(C)C(O)C(C)C,__ACYCLIC__,0,,included_representative,M_4d818106f2564183,train
7611,TOX7852,Cc1cccc(Cl)c1,0.0,valid,Cc1cccc(Cl)c1,Cc1cccc(Cl)c1,c1ccccc1,0,,included_representative,M_77049395535861ab,train
7612,TOX7581,C1=CCCC=CCCC=CCC1,0.0,valid,C1=CCCC=CCCC=CCC1,C1=CCCC=CCCC=CCC1,C1=CCCC=CCCC=CCC1,0,,included_representative,M_c0d36dfb5d1831d2,test
7613,TOX4176,C=C(C)C#N,0.0,valid,C=C(C)C#N,C=C(C)C#N,__ACYCLIC__,0,,included_representative,M_c528a8b6819c0ed8,train
7614,TOX4177,COP(N)(=O)SC,0.0,valid,COP(N)(=O)SC,COP(N)(=O)SC,__ACYCLIC__,0,,included_representative,M_161b7fd751f0259f,train
7615,TOX4174,CCCCSP(=O)(SCCCC)SCCCC,0.0,valid,CCCCSP(=O)(SCCCC)SCCCC,CCCCSP(=O)(SCCCC)SCCCC,__ACYCLIC__,0,,included_representative,M_e4145c1ec0b53317,train
7616,TOX4175,COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC,0.0,valid,COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC,COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC,c1ccccc1,0,,included_representative,M_d6ecae49e4e17c17,train
7617,TOX4170,C[N+]1(C)CCCCC1,0.0,valid,C[N+]1(C)CCCCC1,C[N+]1(C)CCCCC1,C1CC[NH2+]CC1,0,,included_representative,M_87c80162c658a457,calibration
7618,TOX24029,Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21,0.0,valid,Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21,Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21,O=C1NC(=O)C(c2cn(C3CCN(Cc4ccccn4)CC3)c3ccccc23)=C1c1c[nH]c2ccccc12,0,,included_representative,M_e3a60af5332b098c,calibration
7619,TOX24024,O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F,,valid,O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F,O=C(NOCC(O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F,c1ccc(Nc2ccccc2)cc1,0,,missing_label,,
7620,TOX1181,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1,1.0,valid,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1,O=C1CN=C(c2ccccc2)c2ccccc2N1CC1CC1,0,,included_representative,M_ade9686cfdc757b0,calibration
7621,TOX17584,Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,0.0,valid,Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,c1ccccc1,0,,included_representative,M_904a9beff004a338,train
7622,TOX27058,CCOC(=O)CCC(C)=O,0.0,valid,CCOC(=O)CCC(C)=O,CCOC(=O)CCC(C)=O,__ACYCLIC__,0,,included_representative,M_02395381a9fae94e,train
7623,TOX1184,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,0.0,valid,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,0,,included_representative,M_3f20fc56036425bf,test
7624,TOX1185,C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO,0.0,valid,C[C@]12C=CC(=O)C=C1CC[C@@H]1C2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,O=C1C=CC2C(=C1)CCC1C3CCCC3CC(=O)C21,0,,included_representative,M_bd3382aeb7faf36e,calibration
7625,TOX17580,CNC(=O)CSP(=O)(OC)OC,0.0,valid,CNC(=O)CSP(=O)(OC)OC,CNC(=O)CSP(=O)(OC)OC,__ACYCLIC__,0,,included_representative,M_efd9633793d197bb,train
7626,TOX1188,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,0.0,valid,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,c1ccccc1,0,,included_representative,M_98dbfab26124406f,train
7627,TOX27052,C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1,0.0,valid,C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1,C=C(C)C1CCC2=CCCC(C)C2(C)C1,C1=C2CCCCC2CCC1,0,,included_representative,M_845a0023e255e4a6,test
7628,TOX27051,C=CC(C)=CCC=C(C)C,0.0,valid,C=CC(C)=CCC=C(C)C,C=CC(C)=CCC=C(C)C,__ACYCLIC__,0,,included_representative,M_734c0e16540bc7a6,train
7629,TOX27050,C=C(C)[C@@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1,0.0,valid,C=C(C)[C@@H]1CC=C2CC(=O)C[C@@H](C)[C@]2(C)C1,C=C(C)C1CC=C2CC(=O)CC(C)C2(C)C1,O=C1CCC2CCCC=C2C1,0,,included_representative,M_7839e808b6175371,test
7630,TOX27057,CCOC(=O)CC(C)C,0.0,valid,CCOC(=O)CC(C)C,CCOC(=O)CC(C)C,__ACYCLIC__,0,,included_representative,M_32d382eaea86fb4a,train
7631,TOX27056,CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC,0.0,valid,CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC,CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC,__ACYCLIC__,0,,included_representative,M_f2e2b27b22a8c827,train
7632,TOX27055,CC1=CCCC(C)(C)C12CCC(C)O2,0.0,valid,CC1=CCCC(C)(C)C12CCC(C)O2,CC1=CCCC(C)(C)C12CCC(C)O2,C1=CC2(CCC1)CCCO2,0,,included_representative,M_c11ee9f9d3308344,calibration
7633,TOX24971,c1cc(C(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)ccc1OCC1CO1,,valid,c1cc(C(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)ccc1OCC1CO1,c1cc(C(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)ccc1OCC1CO1,c1cc(C(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)ccc1OCC1CO1,0,,missing_label,,
7634,TOX24794,CC1(CO)CN(c2ccccc2)NC1=O,0.0,valid,CC1(CO)CN(c2ccccc2)NC1=O,CC1(CO)CN(c2ccccc2)NC1=O,O=C1CCN(c2ccccc2)N1,0,,included_representative,M_b9f62ce9ff5d8790,train
7635,TOX24972,C=C(C)C(=O)OCCCCCCCCCCOC(=O)C(=C)C,0.0,valid,C=C(C)C(=O)OCCCCCCCCCCOC(=O)C(=C)C,C=C(C)C(=O)OCCCCCCCCCCOC(=O)C(=C)C,__ACYCLIC__,0,,included_representative,M_c41857d7f55f4650,train
7636,TOX24791,CCC(=O)OCc1ccccc1,0.0,valid,CCC(=O)OCc1ccccc1,CCC(=O)OCc1ccccc1,c1ccccc1,0,,included_representative,M_e9caeaaf77bb9e33,train
7637,TOX24790,Cc1cccc(Nc2ccccc2)c1,1.0,valid,Cc1cccc(Nc2ccccc2)c1,Cc1cccc(Nc2ccccc2)c1,c1ccc(Nc2ccccc2)cc1,0,,included_representative,M_538e5865a240430c,calibration
7638,TOX24793,O=S(=O)([O-])CC(O)CCl,,valid,O=S(=O)(O)CC(O)CCl,O=S(=O)(O)CC(O)CCl,__ACYCLIC__,0,,missing_label,,
7639,TOX24976,C=CCOCC(CC)(CO)COCC=C,0.0,valid,C=CCOCC(CC)(CO)COCC=C,C=CCOCC(CC)(CO)COCC=C,__ACYCLIC__,0,,included_representative,M_10d2a5fe9f6977c7,train
7640,TOX24979,NS(=O)(=O)c1ccccc1Cl,0.0,valid,NS(=O)(=O)c1ccccc1Cl,NS(=O)(=O)c1ccccc1Cl,c1ccccc1,0,,included_representative,M_84a264674af4b537,train
7641,TOX24978,CCC(C)(CCC(C)C)C(=O)O[Sn](C)(C)OC(=O)C(C)(CC)CCC(C)C,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
7642,TOX24799,CC(C)(C)C1CCCCC1O,0.0,valid,CC(C)(C)C1CCCCC1O,CC(C)(C)C1CCCCC1O,C1CCCCC1,0,,included_representative,M_182bf4ca3503c6b5,calibration
7643,TOX24798,CC(C)CP(=S)([S-])CC(C)C,0.0,valid,CC(C)CP(=S)(S)CC(C)C,CC(C)CP(=S)(S)CC(C)C,__ACYCLIC__,0,,included_representative,M_c295bf8d723aff5a,train
7644,TOX2630,COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
7645,TOX2981,CCOc1c(N2CCOCC2)cnn(C)c1=O,,valid,CCOc1c(N2CCOCC2)cnn(C)c1=O,CCOc1c(N2CCOCC2)cnn(C)c1=O,O=c1cc(N2CCOCC2)cn[nH]1,0,,missing_label,,
7646,TOX2636,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1,0.0,valid,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1,c1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,0,,included_representative,M_ea85a7134058aafc,calibration
7647,TOX2635,CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,,valid,CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,CC(=O)OCC1OC(n2ncc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O,O=c1cnn(C2CCCO2)c(=O)[nH]1,0,,missing_label,,
7648,TOX2982,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,0.0,valid,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O,O=C(CNCCCc1ccccc1)N1CCCC1,0,,included_representative,M_f3113ed5246a99f4,calibration
7649,TOX311,CN(C)C(=O)Nc1ccc(Cl)cc1,0.0,valid,CN(C)C(=O)Nc1ccc(Cl)cc1,CN(C)C(=O)Nc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_700896972eac8d3a,train
7650,TOX7558,Cc1ccc(S(=O)(=O)N=C=O)cc1,0.0,valid,Cc1ccc(S(=O)(=O)N=C=O)cc1,Cc1ccc(S(=O)(=O)N=C=O)cc1,c1ccccc1,0,,included_representative,M_82f23e7f32ceba6c,train
7651,TOX1726,NC(=O)c1ccccc1O,0.0,valid,NC(=O)c1ccccc1O,NC(=O)c1ccccc1O,c1ccccc1,0,,included_representative,M_db8edb5710f55d5c,train
7652,TOX1721,O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46.O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
7653,TOX1729,O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O,,valid,O=c1c(Cc2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12,O=c1c(Cc2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12,O=c1c(Cc2coc3ccccc3c2=O)coc2ccccc12,0,,missing_label,,
7654,TOX25770,O=C1NCC2(CCN(CCc3ccccc3)CC2)O1,0.0,valid,O=C1NCC2(CCN(CCc3ccccc3)CC2)O1,O=C1NCC2(CCN(CCc3ccccc3)CC2)O1,O=C1NCC2(CCN(CCc3ccccc3)CC2)O1,0,,included_representative,M_6ee8696c23326d1e,train
7655,TOX25771,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N,,valid,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N,c1ccc(CNc2ccccn2)cc1,0,,missing_label,,
7656,TOX25772,CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,0.0,valid,CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,O=C(Cc1ccccc1)OC1CC2CCC(C1)[NH2+]2,0,,included_representative,M_8797c53c55355f6a,test
7657,TOX25773,N=C(N)NCc1cccc(I)c1.N=C(N)NCc1cccc(I)c1,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
7658,TOX25774,CC(C)NC(C)Cc1ccc(I)cc1,,valid,CC(C)NC(C)Cc1ccc(I)cc1,CC(C)NC(C)Cc1ccc(I)cc1,c1ccccc1,0,,missing_label,,
7659,TOX9534,Clc1cc(C(Cl)(Cl)Cl)cnc1Cl,,valid,Clc1cc(C(Cl)(Cl)Cl)cnc1Cl,Clc1cc(C(Cl)(Cl)Cl)cnc1Cl,c1ccncc1,0,,missing_label,,
7660,TOX25776,Cc1cn[nH]c1,0.0,valid,Cc1cn[nH]c1,Cc1cn[nH]c1,c1cn[nH]c1,0,,included_representative,M_ced10074b3a497ab,test
7661,TOX25777,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O,,valid,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O,NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1O,c1cn(C2CCCO2)cn1,0,,missing_label,,
7662,TOX25778,C#CCN(C)CCCOc1ccc(Cl)cc1Cl,,valid,C#CCN(C)CCCOc1ccc(Cl)cc1Cl,C#CCN(C)CCCOc1ccc(Cl)cc1Cl,c1ccccc1,0,,missing_label,,
7663,TOX2188,CCCCCCCCCCCC#N,0.0,valid,CCCCCCCCCCCC#N,CCCCCCCCCCCC#N,__ACYCLIC__,0,,included_representative,M_319b0f80d9e81092,train
7664,TOX319,N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl,,valid,N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl,N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl,c1ccccc1,0,,missing_label,,
7665,TOX2187,Cc1ccc(C)c(O)c1C,0.0,valid,Cc1ccc(C)c(O)c1C,Cc1ccc(C)c(O)c1C,c1ccccc1,0,,included_representative,M_8060d702e6c72ca4,train
7666,TOX2186,C=C(C)C(=O)OCCOCC,,valid,C=C(C)C(=O)OCCOCC,C=C(C)C(=O)OCCOCC,__ACYCLIC__,0,,missing_label,,
7667,TOX2180,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O,0.0,valid,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O,CC1CCC(C(C)C)C(O)C1,C1CCCCC1,0,,consistent_duplicate_collapsed,M_0fb1d6b86e8de272,calibration
7668,TOX13008,O=C=Nc1ccc(Cl)c(Cl)c1,1.0,valid,O=C=Nc1ccc(Cl)c(Cl)c1,O=C=Nc1ccc(Cl)c(Cl)c1,c1ccccc1,0,,included_representative,M_60f3767950061cb2,train
7669,TOX12352,COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl,1.0,valid,COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl,COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl,c1ccncc1,0,,included_representative,M_6a1ce442f4617cda,train
7670,TOX12354,C#CCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1,0.0,valid,C#CCOC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1,C#CCOC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1,c1ccc(Oc2ccccn2)cc1,0,,included_representative,M_4088871384dfce98,test
7671,TOX12355,CC1(C)CON(Cc2ccccc2Cl)C1=O,0.0,valid,CC1(C)CON(Cc2ccccc2Cl)C1=O,CC1(C)CON(Cc2ccccc2Cl)C1=O,O=C1CCON1Cc1ccccc1,0,,included_representative,M_6e2aa037f63592ef,train
7672,TOX12356,CCSC(=O)N(CC)C1CCCCC1,0.0,valid,CCSC(=O)N(CC)C1CCCCC1,CCSC(=O)N(CC)C1CCCCC1,C1CCCCC1,0,,included_representative,M_4bc1c721a0000f5d,calibration
7673,TOX12605,COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1,,valid,COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1,COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1,c1ccc(Oc2ccccc2)cc1,0,,missing_label,,
7674,TOX12358,CCNC(=O)NC(=O)/C(C#N)=N/OC,0.0,valid,CCNC(=O)NC(=O)/C(C#N)=N/OC,CCNC(=O)NC(=O)C(C#N)=NOC,__ACYCLIC__,0,,included_representative,M_0c2f1ec67dfeb2ad,train
7675,TOX12359,Cc1cc(C2CC2)nc(Nc2ccccc2)n1,,valid,Cc1cc(C2CC2)nc(Nc2ccccc2)n1,Cc1cc(C2CC2)nc(Nc2ccccc2)n1,c1ccc(Nc2nccc(C3CC3)n2)cc1,0,,missing_label,,
7676,TOX25514,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC,0.0,valid,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC,O=C(NCCCNc1ncc2ccccc2n1)C1CCCO1,0,,included_representative,M_a0df7a606a7fe12b,calibration
7677,TOX25515,CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1,0.0,valid,CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1,CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1,c1ccccc1,0,,included_representative,M_639670caeeda5c90,train
7678,TOX25511,CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1.0,valid,CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,CCC(=O)OC1(C(=O)SCF)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,0,,included_representative,M_282c9f9fcabeb9e6,test
7679,TOX16514,C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1CC2,0.0,valid,C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1CC2,CC12CCCC1C1CCC3CC(O)CCC3(C)C1CC2,C1CCC2C(C1)CCC1C3CCCC3CCC21,0,,included_representative,M_2d44c0452a4fa16a,train
7680,TOX25513,CC(=O)SC[C@@H](Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1,0.0,valid,CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1,CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1,O=C(CCc1ccccc1)NCC(=O)OCc1ccccc1,0,,included_representative,M_1718c0430977ec95,calibration
7681,TOX25519,CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@H]21,0.0,valid,CCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@H]21,CCCN1CCCC2Cc3[nH]ncc3CC21,c1n[nH]c2c1CC1NCCCC1C2,0,,included_representative,M_8a863ae4a310ca89,test
7682,TOX28548,CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1,1.0,valid,CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1,CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1,O=C1CC(CCc2ccccc2)OC(=O)C1Cc1cccc(NS(=O)(=O)c2ccccn2)c1,0,,included_representative,M_78e7e8a753a32a68,train
7683,TOX3582,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C,1.0,valid,COC1C(=O)C(C)C[C@H](C)C=CC=CC=C(C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1O,COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)=CC(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C,O=C1C=CCCCC(=O)CCCC=CC=CC=CCCC2CCCC(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(CCC2CCCCC2)C1,0,,included_representative,M_1ae54970fc6d266f,train
7684,TOX3581,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,,valid,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,O=C1CCCC(CCC2CC=CC3=CCCCC32)O1,0,,missing_label,,
7685,TOX3586,CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1,1.0,valid,CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1,CC(C)=CCOc1ccc(C=CC(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1,O=C(C=Cc1ccccc1)c1ccccc1,0,,included_representative,M_0798ddc19f890f85,test
7686,TOX3587,O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1,0.0,valid,O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1,O=C1NC(=O)C2(CCOc3ccc(F)cc32)N1,O=C1NC(=O)C2(CCOc3ccccc32)N1,0,,included_representative,M_37378682c8dc89c5,calibration
7687,TOX3584,C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C,0.0,valid,C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,CC=C(CCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC21C)C(C)C,C1=C2C3CCCC3CCC2C2CCCCC2C1,0,,included_representative,M_3a38ae36296cb6a8,train
7688,TOX3588,OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.0,valid,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,OCC(O)C(O)C(O)C(O)CO,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_710d9f107aeadb86,train
7689,TOX7076,CCCCCCCCCCCCOS(=O)(=O)O.OCCN(CCO)CCO,0.0,multiple_carbon_fragments,,,,0,,multiple_carbon_fragments,,
7690,TOX7072,[O-]c1ccccc1,0.0,valid,Oc1ccccc1,Oc1ccccc1,c1ccccc1,0,,consistent_duplicate_collapsed,M_82b0491cd46906e0,train
7691,TOX3764,c1ccc2c(c1)c1cccc3ccc4cccc2c4c31,1.0,valid,c1ccc2c(c1)c1cccc3ccc4cccc2c4c31,c1ccc2c(c1)c1cccc3ccc4cccc2c4c31,c1ccc2c(c1)c1cccc3ccc4cccc2c4c31,0,,included_representative,M_11f85933b68887bb,train
7692,TOX4918,C=CCNCC=C,0.0,valid,C=CCNCC=C,C=CCNCC=C,__ACYCLIC__,0,,included_representative,M_fa30c1321fe2f9d8,train
7693,TOX4911,CCCCC/C=C/C=C/C=O,1.0,valid,CCCCC=CC=CCC=O,CCCCC=CC=CCC=O,__ACYCLIC__,0,,included_representative,M_7974966fe61bf3c7,train
7694,TOX4912,C1CCC2CCCCC2C1,0.0,valid,C1CCC2CCCCC2C1,C1CCC2CCCCC2C1,C1CCC2CCCCC2C1,0,,included_representative,M_716e53b4a2f4edbc,calibration
7695,TOX4913,CCCCCCCCCC,0.0,valid,CCCCCCCCCC,CCCCCCCCCC,__ACYCLIC__,0,,included_representative,M_add4757fb77db09a,train
7696,TOX4915,C=C(C)C(=O)OCCCCCCCCCC,0.0,valid,C=C(C)C(=O)OCCCCCCCCCC,C=C(C)C(=O)OCCCCCCCCCC,__ACYCLIC__,0,,included_representative,M_3174200286d3d95d,train
7697,TOX4916,C=CC(=O)NC(C)(C)CC(C)=O,0.0,valid,C=CC(=O)NC(C)(C)CC(C)=O,C=CC(=O)NC(C)(C)CC(C)=O,__ACYCLIC__,0,,included_representative,M_3e21640d0a7ac41d,train
7698,TOX4917,CC(=O)CC(C)(C)O,0.0,valid,CC(=O)CC(C)(C)O,CC(=O)CC(C)(C)O,__ACYCLIC__,0,,included_representative,M_249e43f020375ce2,train
7699,TOX27353,CN(C)C(=O)C1(N2CCCCC2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccc3)CCO2)CC1,,valid,CN(C)C(=O)C1(N2CCCCC2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccc3)CCO2)CC1,CN(C)C(=O)C1(N2CCCCC2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccc3)CCO2)CC1,O=C(c1ccccc1)N1CCOC(CCN2CCC(N3CCCCC3)CC2)(c2ccccc2)C1,0,,missing_label,,
7700,TOX17207,O=C([O-])C(Cl)Cl,0.0,valid,O=C(O)C(Cl)Cl,O=C(O)C(Cl)Cl,__ACYCLIC__,0,,consistent_duplicate_collapsed,M_6184393506027441,train
7701,TOX17208,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl,0.0,valid,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,c1ccc(Nc2ccccc2)cc1,0,,included_representative,M_22b52a4048a44746,calibration
7702,TOX7467,Clc1cc(Cl)c(Cl)nc1Cl,0.0,valid,Clc1cc(Cl)c(Cl)nc1Cl,Clc1cc(Cl)c(Cl)nc1Cl,c1ccncc1,0,,included_representative,M_29254cfc7cf1ce49,train
7703,TOX7461,NNC(=S)NN,0.0,valid,NNC(=S)NN,NNC(=S)NN,__ACYCLIC__,0,,included_representative,M_e8babb48a8e969e1,train
7704,TOX21512,NC(=O)Nc1ccc(Cl)cc1,0.0,valid,NC(=O)Nc1ccc(Cl)cc1,NC(=O)Nc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_1f3a1eb859a669ca,train
7705,TOX21513,[O-][n+]1ccc(Cl)cc1,,valid,[O-][n+]1ccc(Cl)cc1,[O-][n+]1ccc(Cl)cc1,c1cc[nH+]cc1,0,,missing_label,,
7706,TOX21514,CCCCC/C=C\CCC=O,0.0,valid,CCCCC/C=C\CCC=O,CCCCCC=CCCC=O,__ACYCLIC__,0,,included_representative,M_6fd611c23545df42,train
7707,TOX26759,CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21,0.0,valid,CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21,CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21,O=C1CC(=O)N(c2ccccc2)c2ccccc2N1,0,,included_representative,M_57fb1a5214784620,train
7708,TOX21516,CCc1occc(=O)c1O,,valid,CCc1occc(=O)c1O,CCc1occc(=O)c1O,O=c1ccocc1,0,,missing_label,,
7709,TOX21517,CC1=C(O)C(=O)C(C)O1,0.0,valid,Cc1oc(C)c(O)c1O,Cc1oc(C)c(O)c1O,c1ccoc1,0,,included_representative,M_5d90141af7617684,calibration
7710,TOX21518,COc1ccc(CCO)cc1,0.0,valid,COc1ccc(CCO)cc1,COc1ccc(CCO)cc1,c1ccccc1,0,,included_representative,M_72ef622b6af50f28,train
7711,TOX21519,CCCC(C)C(O)CC,0.0,valid,CCCC(C)C(O)CC,CCCC(C)C(O)CC,__ACYCLIC__,0,,included_representative,M_9a4eb66f14dfbbe1,train
7712,TOX11980,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,1.0,valid,Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1,Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1,C(=Cc1ccccc1)c1ccccc1,0,,included_representative,M_25433e39c2198405,train
7713,TOX26155,O=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1,0.0,valid,O=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1,O=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1,O=C1C[NH+]=C(c2ccccc2)c2ccccc2N1,0,,included_representative,M_11935c1b0df1f26a,calibration
7714,TOX26154,O=C(/C=C/c1cccc(F)c1)NC1CC1,0.0,valid,O=C(/C=C/c1cccc(F)c1)NC1CC1,O=C(C=Cc1cccc(F)c1)NC1CC1,O=C(C=Cc1ccccc1)NC1CC1,0,,included_representative,M_9b30f18134302691,test
7715,TOX26157,O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1,0.0,valid,O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1,O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1,c1ccc(-c2nccs2)cc1,0,,included_representative,M_101ea8b413374a15,calibration
7716,TOX26156,O=C(Nc1ccc(Br)cc1)c1cc(Br)c(Br)s1,1.0,valid,O=C(Nc1ccc(Br)cc1)c1cc(Br)c(Br)s1,O=C(Nc1ccc(Br)cc1)c1cc(Br)c(Br)s1,O=C(Nc1ccccc1)c1cccs1,0,,included_representative,M_30758453d9b991b5,test
7717,TOX26151,O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1,0.0,valid,O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1,O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1,c1ccc(-c2ccn(-c3ccccc3)n2)cc1,0,,included_representative,M_6adb398aeba1e10a,train
7718,TOX26150,Cc1cccc(C)c1NC(=O)CN1CCCC1,0.0,valid,Cc1cccc(C)c1NC(=O)CN1CCCC1,Cc1cccc(C)c1NC(=O)CN1CCCC1,O=C(CN1CCCC1)Nc1ccccc1,0,,included_representative,M_fba3cd5cdab0a401,calibration
7719,TOX26153,NS(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0.0,valid,NS(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,NS(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,c1ccccc1,0,,included_representative,M_3444130ef5ed314f,train
7720,TOX26152,COc1ccc(C=CC(=O)c2ccc(OC)cc2OC)cc1,,valid,COc1ccc(C=CC(=O)c2ccc(OC)cc2OC)cc1,COc1ccc(C=CC(=O)c2ccc(OC)cc2OC)cc1,O=C(C=Cc1ccccc1)c1ccccc1,0,,missing_label,,
7721,TOX26159,O=C(NCN1CCOCC1)c1cnccn1,,valid,O=C(NCN1CCOCC1)c1cnccn1,O=C(NCN1CCOCC1)c1cnccn1,O=C(NCN1CCOCC1)c1cnccn1,0,,missing_label,,
7722,TOX26755,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1,,valid,COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(=O)CO)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1)C3=O,COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(=O)CO)CC1OC1CC(N)C(OC2CCCCO2)C(C)O1)C3=O,O=C1C2=C(C(=O)c3cc4ccccc4cc31)C(OC1CCC(OC3CCCCO3)CO1)CCC2,0,,missing_label,,
7723,TOX26754,CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C(C)[C@]4(C)[C@H]3CC[C@]12C,,valid,CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C(C)[C@]4(C)[C@H]3CC[C@]12C,CCCCCCC(=O)OC1CCC2C3CCC4CC(=O)C=C(C)C4(C)C3CCC12C,O=C1C=CC2C(CCC3C4CCCC4CCC23)C1,0,,missing_label,,
7724,TOX27202,C=C/C(C)=C/C/C=C(\C)CCC=C(C)C,0.0,valid,C=C/C(C)=C/C/C=C(\C)CCC=C(C)C,C=CC(C)=CCC=C(C)CCC=C(C)C,__ACYCLIC__,0,,included_representative,M_8944c1b4f7c73eed,train
7725,TOX27203,CCC(=O)OCCOc1ccccc1,0.0,valid,CCC(=O)OCCOc1ccccc1,CCC(=O)OCCOc1ccccc1,c1ccccc1,0,,included_representative,M_5773e9054de7ddc3,train
7726,TOX27200,CC(=O)CCC1=C(C)CCCC1(C)C,0.0,valid,CC(=O)CCC1=C(C)CCCC1(C)C,CC(=O)CCC1=C(C)CCCC1(C)C,C1=CCCCC1,0,,included_representative,M_310ba29c3c361c21,calibration
7727,TOX27201,COc1cc(C=O)ccc1OC(=O)C(C)C,0.0,valid,COc1cc(C=O)ccc1OC(=O)C(C)C,COc1cc(C=O)ccc1OC(=O)C(C)C,c1ccccc1,0,,included_representative,M_017ae6d633414795,train
7728,TOX31494,CN1N=C(C(N)=O)CCC1=O,,valid,CN1N=C(C(N)=O)CCC1=O,CN1N=C(C(N)=O)CCC1=O,O=C1CCC=NN1,0,,missing_label,,
7729,TOX31495,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O,,valid,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)O)CC[C@@H]12,CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)O)CCC12,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,0,,missing_label,,
7730,TOX31496,Cc1sccc1Br,,valid,Cc1sccc1Br,Cc1sccc1Br,c1ccsc1,0,,missing_label,,
7731,TOX31497,O=C(CCCl)NCCc1ccccc1,,valid,O=C(CCCl)NCCc1ccccc1,O=C(CCCl)NCCc1ccccc1,c1ccccc1,0,,missing_label,,
7732,TOX31490,[O-][n+]1cccc(/C(Cl)=N/OC[C@H](O)CN2CCCCC2)c1,,valid,[O-][n+]1cccc(/C(Cl)=N/OC[C@H](O)CN2CCCCC2)c1,[O-][n+]1cccc(C(Cl)=NOCC(O)CN2CCCCC2)c1,C(=NOCCCN1CCCCC1)c1ccc[nH+]c1,0,,missing_label,,
7733,TOX31491,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C,,valid,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C,CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C=NOC(C)(C)C,O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2nc1-3,0,,missing_label,,
7734,TOX31492,C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1,,valid,C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1,C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1,c1ccc(C(c2ccccc2)N2CCN(c3ncncn3)CC2)cc1,0,,missing_label,,
7735,TOX26752,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1,1.0,valid,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1,CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1,O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2nc1-3,0,,included_representative,M_56167e0002845839,test
7736,TOX8726,CCCCCCCCCCCCCCOS(=O)(=O)[O-],0.0,valid,CCCCCCCCCCCCCCOS(=O)(=O)O,CCCCCCCCCCCCCCOS(=O)(=O)O,__ACYCLIC__,0,,included_representative,M_98499e9f7a0f0a99,train
7737,TOX5536,S=c1[nH]c2ccccc2[nH]1,0.0,valid,S=c1[nH]c2ccccc2[nH]1,S=c1[nH]c2ccccc2[nH]1,S=c1[nH]c2ccccc2[nH]1,0,,included_representative,M_dd13d7c4242dfdf1,test
7738,TOX26750,CC(=O)N[C@@H]1C(O[C@H]2O[C@H](C(=O)O)C(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1C(C(=O)O)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1O,0.0,valid,CC(=O)N[C@@H]1C(O[C@H]2OC(C(=O)O)C(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1C(C(=O)O)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1O,CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(C(=O)O)C(OC2OC(CO)C(O)C(OC3OC(C(=O)O)C(O)C(O)C3O)C2NC(C)=O)C(O)C1O,C1CCC(OC2CCOC(OC3CCC(OC4CCOCC4)OC3)C2)OC1,0,,included_representative,M_d5994aff77471a8f,train
7739,TOX5538,S=C1NC=NC2N=CNC12,1.0,valid,S=C1N=CNC2N=CNC12,S=C1N=CNC2N=CNC12,S=C1N=CNC2N=CNC12,0,,included_representative,M_268d635113439b2b,train
7740,TOX6841,CCCCCCOC(=O)CCCCC(=O)OCCCCCC,0.0,valid,CCCCCCOC(=O)CCCCC(=O)OCCCCCC,CCCCCCOC(=O)CCCCC(=O)OCCCCCC,__ACYCLIC__,0,,included_representative,M_a81a5aa5832f0c6f,train
7741,TOX6842,CCCCCCCCCC(=O)OC,0.0,valid,CCCCCCCCCC(=O)OC,CCCCCCCCCC(=O)OC,__ACYCLIC__,0,,included_representative,M_d3cb778de1d4e91a,train
7742,TOX6849,OC/C=C/CO,0.0,valid,OC/C=C/CO,OCC=CCO,__ACYCLIC__,0,,included_representative,M_c1b8d3e21472a005,train
7743,TOX26121,Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,1.0,valid,Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,c1ccc(Nc2ccccn2)cc1,0,,included_representative,M_f0eb5aad49ab5b12,calibration
7744,TOX11458,OCc1c[nH]c2ccccc12,1.0,valid,OCc1c[nH]c2ccccc12,OCc1c[nH]c2ccccc12,c1ccc2[nH]ccc2c1,0,,included_representative,M_973eca13038c374e,train
7745,TOX290,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C,0.0,valid,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C,c1ccc(Nc2ccncn2)cc1,0,,included_representative,M_1a1aa950e6b22cef,calibration
7746,TOX10588,CNCC(O)c1ccc(O)cc1,0.0,valid,CNCC(O)c1ccc(O)cc1,CNCC(O)c1ccc(O)cc1,c1ccccc1,0,,included_representative,M_91acfd093444cbd6,train
7747,TOX292,O=CCCl,0.0,valid,O=CCCl,O=CCCl,__ACYCLIC__,0,,included_representative,M_5b9f7ba77439fe81,train
7748,TOX293,O=C(CCl)c1ccccc1,0.0,valid,O=C(CCl)c1ccccc1,O=C(CCl)c1ccccc1,c1ccccc1,0,,included_representative,M_3649a7cfa591ec5f,train
7749,TOX21850,COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl,,valid,COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl,COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl,c1ccccc1,0,,missing_label,,
7750,TOX20001,COC(=O)c1ccccc1C(=O)O,0.0,valid,COC(=O)c1ccccc1C(=O)O,COC(=O)c1ccccc1C(=O)O,c1ccccc1,0,,included_representative,M_73ec5e14f77a403c,train
7751,TOX294,CC(=O)Nc1ccc(C(=O)CCl)cc1,0.0,valid,CC(=O)Nc1ccc(C(=O)CCl)cc1,CC(=O)Nc1ccc(C(=O)CCl)cc1,c1ccccc1,0,,included_representative,M_57d4eca68335e7fe,train
7752,TOX20002,CCCCOC(=O)c1ccccc1C(=O)O,,valid,CCCCOC(=O)c1ccccc1C(=O)O,CCCCOC(=O)c1ccccc1C(=O)O,c1ccccc1,0,,missing_label,,
7753,TOX296,Nc1ccc(Cl)cc1,0.0,valid,Nc1ccc(Cl)cc1,Nc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_4a0bc8c6171c4f6c,train
7754,TOX22356,c1ccc(CCCc2ccccn2)cc1,0.0,valid,c1ccc(CCCc2ccccn2)cc1,c1ccc(CCCc2ccccn2)cc1,c1ccc(CCCc2ccccn2)cc1,0,,included_representative,M_bec32e66440b585f,test
7755,TOX22352,CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C,0.0,valid,CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C,CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C,c1cnc2ccnn2c1,0,,included_representative,M_24714333ccaf0181,calibration
7756,TOX20269,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C,,valid,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C,c1ccccc1,0,,missing_label,,
7757,TOX20268,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C,1.0,valid,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C,c1ccccc1,0,,included_representative,M_3df65271956093a3,train
7758,TOX20265,CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-],,valid,CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-],CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-],c1ccccc1,0,,missing_label,,
7759,TOX20266,CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)CSC#N)C2,,valid,CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)CSC#N)C2,CC1(C)C2CCC1(C)C(OC(=O)CSC#N)C2,C1CC2CCC1C2,0,,missing_label,,
7760,TOX391,CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C,,valid,CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C,CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C,__ACYCLIC__,0,,missing_label,,
7761,TOX25342,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1,0.0,valid,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)C2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)C2SC1,O=C1CC2SCC=CN12,0,,included_representative,M_1f5a2d534c109f2d,train
7762,TOX4729,COC(=O)Nc1nc2ccccc2[nH]1,0.0,valid,COC(=O)Nc1nc2ccccc2[nH]1,COC(=O)Nc1nc2ccccc2[nH]1,c1ccc2[nH]cnc2c1,0,,included_representative,M_c11c718055e384da,calibration
7763,TOX1530,O=C1CCCCC1Cl,0.0,valid,O=C1CCCCC1Cl,O=C1CCCCC1Cl,O=C1CCCCC1,0,,included_representative,M_858b5db7085e868c,test
7764,TOX4721,CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2,0.0,valid,CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2,CC12CCC(CC1=O)C2(C)C,O=C1CC2CCC1C2,0,,consistent_duplicate_collapsed,M_e24f935bd21da0c5,train
7765,TOX4726,NC(N)=O.OO,0.0,valid,NC(N)=O,NC(N)=O,__ACYCLIC__,1,,consistent_duplicate_collapsed,M_574548e4efdd7bc6,train
7766,TOX4724,CCCCCCCC(=O)Cl,0.0,valid,CCCCCCCC(=O)Cl,CCCCCCCC(=O)Cl,__ACYCLIC__,0,,included_representative,M_c9234c7b8f5e4ea7,train
7767,TOX7263,CCCCCOC(C)=O,0.0,valid,CCCCCOC(C)=O,CCCCCOC(C)=O,__ACYCLIC__,0,,included_representative,M_c53f40452fdb7f20,train
7768,TOX7267,CCCCCCCCCCCCCC,0.0,valid,CCCCCCCCCCCCCC,CCCCCCCCCCCCCC,__ACYCLIC__,0,,included_representative,M_a6b6ad6ec3aca81c,train
7769,TOX7266,CCCCCCCCCCCCC,0.0,valid,CCCCCCCCCCCCC,CCCCCCCCCCCCC,__ACYCLIC__,0,,included_representative,M_35dd06842567796c,train
7770,TOX7265,OCCCCCCO,0.0,valid,OCCCCCCO,OCCCCCCO,__ACYCLIC__,0,,included_representative,M_27202c8d3f1cb282,train
7771,TOX7269,C=CCCCCCCCCCCCCCC,,valid,C=CCCCCCCCCCCCCCC,C=CCCCCCCCCCCCCCC,__ACYCLIC__,0,,missing_label,,
7772,TOX7268,CCCCCCCCCCCCCCC,0.0,valid,CCCCCCCCCCCCCCC,CCCCCCCCCCCCCCC,__ACYCLIC__,0,,included_representative,M_7faca991130a61f2,train
7773,TOX3973,CSc1ccc(Cl)cc1,0.0,valid,CSc1ccc(Cl)cc1,CSc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_6d7e5e413f75a619,train
7774,TOX3971,Clc1ccc2ccccc2c1,0.0,valid,Clc1ccc2ccccc2c1,Clc1ccc2ccccc2c1,c1ccc2ccccc2c1,0,,included_representative,M_55b0153978789ab6,test
7775,TOX3977,Cc1ccccc1Cl,0.0,valid,Cc1ccccc1Cl,Cc1ccccc1Cl,c1ccccc1,0,,included_representative,M_a7085584e6d9a69f,train
7776,TOX3974,CS(=O)(=O)c1ccc(Cl)cc1,0.0,valid,CS(=O)(=O)c1ccc(Cl)cc1,CS(=O)(=O)c1ccc(Cl)cc1,c1ccccc1,0,,included_representative,M_8a037208daaface5,train
7777,TOX18298,Oc1ccc2ccc3cccc4ccc1c2c34,1.0,valid,Oc1ccc2ccc3cccc4ccc1c2c34,Oc1ccc2ccc3cccc4ccc1c2c34,c1cc2ccc3cccc4ccc(c1)c2c34,0,,included_representative,M_7a69b351bbe39f78,train
7778,TOX749,CC(C)COC(=O)c1ccc(O)cc1,1.0,valid,CC(C)COC(=O)c1ccc(O)cc1,CC(C)COC(=O)c1ccc(O)cc1,c1ccccc1,0,,included_representative,M_10f8b062dfee31b7,train
7779,TOX745,Cn1c(N)nc2c3cccnc3ccc21,0.0,valid,Cn1c(N)nc2c3cccnc3ccc21,Cn1c(N)nc2c3cccnc3ccc21,c1cnc2ccc3[nH]cnc3c2c1,0,,included_representative,M_ef9f006162322234,calibration
7780,TOX742,NC(=O)CI,0.0,valid,NC(=O)CI,NC(=O)CI,__ACYCLIC__,0,,included_representative,M_f84a14b17befc850,train
7781,TOX743,IC(I)I,0.0,valid,IC(I)I,IC(I)I,__ACYCLIC__,0,,included_representative,M_9a1f243b4f4d9ae8,train
7782,TOX740,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,0.0,valid,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,O=C(c1ccccc1)n1ccc2ccccc21,0,,included_representative,M_74a37516f1885ca6,train
7783,TOX24580,C=CCOCC(CO)(COCC=C)COCC=C,0.0,valid,C=CCOCC(CO)(COCC=C)COCC=C,C=CCOCC(CO)(COCC=C)COCC=C,__ACYCLIC__,0,,included_representative,M_60de6d96c3d0525c,train
7784,TOX24581,CCc1ccc(O)c(C(C)(C)C)c1,1.0,valid,CCc1ccc(O)c(C(C)(C)C)c1,CCc1ccc(O)c(C(C)(C)C)c1,c1ccccc1,0,,included_representative,M_dae6e5c4fe161142,train
7785,TOX24582,Cc1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C,,valid,Cc1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C,Cc1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C,c1ccccc1,0,,missing_label,,
7786,TOX24584,C#CCN(C)[C@H](C)Cc1ccccc1,0.0,valid,C#CCN(C)[C@H](C)Cc1ccccc1,C#CCN(C)C(C)Cc1ccccc1,c1ccccc1,0,,included_representative,M_271f4acb7e4b73b7,train
7787,TOX24585,O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1,1.0,valid,O=c1[nH]c(O)cn1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1,O=c1[nH]c(O)cn1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1,O=c1[nH]ccn1N=Cc1ccc(-c2ccccc2)o1,0,,included_representative,M_52e0226cb241cc6d,train
7788,TOX24587,CCN(CCC#N)c1ccccc1,,valid,CCN(CCC#N)c1ccccc1,CCN(CCC#N)c1ccccc1,c1ccccc1,0,,missing_label,,
7789,TOX24589,COC(=O)CCCC(=O)O,,valid,COC(=O)CCCC(=O)O,COC(=O)CCCC(=O)O,__ACYCLIC__,0,,missing_label,,
7790,TOX27852,OC[C@H](Cc1cccc(O)c1)[C@H](CO)Cc1cccc(O)c1,,valid,OC[C@H](Cc1cccc(O)c1)[C@H](CO)Cc1cccc(O)c1,OCC(Cc1cccc(O)c1)C(CO)Cc1cccc(O)c1,c1ccc(CCCCc2ccccc2)cc1,0,,missing_label,,
7791,TOX27850,COc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,1.0,valid,COc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,COc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,c1ccc(Oc2ccccc2)cc1,0,,included_representative,M_8057eb5b450eed1a,train
7792,TOX27857,Cc1ccc(O)c(C(=O)c2ccccc2)c1,,valid,Cc1ccc(O)c(C(=O)c2ccccc2)c1,Cc1ccc(O)c(C(=O)c2ccccc2)c1,O=C(c1ccccc1)c1ccccc1,0,,missing_label,,
7793,TOX27856,O=C(c1ccccc1)c1cccc(O)c1,1.0,valid,O=C(c1ccccc1)c1cccc(O)c1,O=C(c1ccccc1)c1cccc(O)c1,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_717ce4bb1432d159,test
7794,TOX27855,O=C(c1ccccc1)c1ccccc1O,0.0,valid,O=C(c1ccccc1)c1ccccc1O,O=C(c1ccccc1)c1ccccc1O,O=C(c1ccccc1)c1ccccc1,0,,included_representative,M_c671727383a0e9fb,test
7795,TOX27854,CN1CCc2cc3c(cc2C1O)OCO3,0.0,valid,CN1CCc2cc3c(cc2C1O)OCO3,CN1CCc2cc3c(cc2C1O)OCO3,c1c2c(cc3c1OCO3)CNCC2,0,,included_representative,M_a80f38f85238da6c,calibration
7796,TOX27859,CCCCCCCCCCCCOC(=O)c1ccc(O)cc1,1.0,valid,CCCCCCCCCCCCOC(=O)c1ccc(O)cc1,CCCCCCCCCCCCOC(=O)c1ccc(O)cc1,c1ccccc1,0,,included_representative,M_eb5a81c5edbb076a,train
7797,TOX27858,O=C(Oc1ccccc1)c1ccc(O)cc1,,valid,O=C(Oc1ccccc1)c1ccc(O)cc1,O=C(Oc1ccccc1)c1ccc(O)cc1,O=C(Oc1ccccc1)c1ccccc1,0,,missing_label,,
7798,TOX9602,CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C,1.0,valid,CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C,CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_716710b501e73b9d,calibration
7799,TOX25983,O=c1[nH]cnc2nc[nH]c12,,valid,O=c1[nH]cnc2[nH]cnc12,O=c1[nH]cnc2[nH]cnc12,O=c1[nH]cnc2[nH]cnc12,0,,missing_label,,
7800,TOX25980,C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,0.0,valid,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O,C=C1CCC2CCCCC2C1CC=C1CCOC1=O,0,,included_representative,M_cbd18bc607b47e8e,test
7801,TOX25987,CN1CC(=O)NC1=N,,valid,Cn1cc(O)[nH]c1=N,Cn1cc(O)[nH]c1=N,N=c1[nH]cc[nH]1,0,,missing_label,,
7802,TOX25985,CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321,0.0,valid,CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C5O[C@]54[C@]2(C)C(=O)C[C@@H]13,CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C3CCC2(C)C(c3ccoc3)OC(=O)C3OC321,O=C1CC2OCC3CC(=O)C4C(CCC5C(c6ccoc6)OC(=O)C6OC654)C32CO1,0,,included_representative,M_d3a7ea8ad0ca9479,calibration
7803,TOX25984,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,0.0,valid,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,C1CCC(OC2CCCOC2)OC1,0,,included_representative,M_088616300a3b38a8,test
7804,TOX25989,CN(C)CCN(Cc1ccccc1)c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O,,multiple_carbon_fragments,,,,0,,missing_label,,
7805,TOX25988,C=CCC1(C(C)CCC)C(=O)N=C([S-])NC1=O,0.0,valid,C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O,C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O,O=C1CC(=O)NC(=S)N1,0,,included_representative,M_d17aff6353eca678,test
7806,TOX298,Clc1ccccc1,0.0,valid,Clc1ccccc1,Clc1ccccc1,c1ccccc1,0,,included_representative,M_48220ac360214204,train
7807,TOX299,CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,1.0,valid,CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,M_f6c60418c6e09493,calibration
7808,TOX3395,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)C(CC(C)C)NC=O,,valid,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O,CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O,O=C1CCO1,0,,missing_label,,
7809,TOX569,CCC1CO1,0.0,valid,CCC1CO1,CCC1CO1,C1CO1,0,,included_representative,M_2e31aa0b5d09edf5,test
7810,TOX562,FC(F)OC(F)(F)C(F)Cl,0.0,valid,FC(F)OC(F)(F)C(F)Cl,FC(F)OC(F)(F)C(F)Cl,__ACYCLIC__,0,,included_representative,M_a4cf7afcb82693f3,train
7811,TOX563,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C,0.0,valid,C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CCC4[C@H]3CC[C@@]21C,C#CC1(O)CCC2C3CC=C4CC(=O)CCC4C3CCC21C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,consistent_duplicate_collapsed,M_86a184e2b0f431e4,train
7812,TOX560,O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,1.0,valid,O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,O=S1OCC2C3C=CC(C3)C2CO1,0,,consistent_duplicate_collapsed,M_0f23f54d08d17636,calibration
7813,TOX561,ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@@H]4C[C@H]3[C@H]3O[C@@H]43)[C@@]1(Cl)C2(Cl)Cl,1.0,valid,ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@H]4C[C@H]([C@@H]5O[C@H]45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl,ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl,C1=CC2CC1C1C3CC(C4OC34)C21,0,,consistent_duplicate_collapsed,M_a3edc1672f8bc116,train
7814,TOX566,ClCC1CO1,0.0,valid,ClCC1CO1,ClCC1CO1,C1CO1,0,,included_representative,M_8a7f3be34cd7ec40,test
7815,TOX567,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,0.0,valid,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,O=C(OC1Cc2ccccc2OC1c1ccccc1)c1ccccc1,0,,included_representative,M_6b599d234f2062a2,train
7816,TOX3398,CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1,0.0,valid,CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1,CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1,c1ccc2c(c1)CCCN2,0,,included_representative,M_09af6dfc27abdd6e,test
7817,TOX25189,CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C,0.0,valid,CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C,CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,0,,included_representative,M_b9456bf597109352,train
7818,TOX25188,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,0.0,valid,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,0,,included_representative,M_96a783c498f76b2d,train
7819,TOX25183,Cc1ccc(=O)n(-c2ccccc2)c1,0.0,valid,Cc1ccc(=O)n(-c2ccccc2)c1,Cc1ccc(=O)n(-c2ccccc2)c1,O=c1ccccn1-c1ccccc1,0,,included_representative,M_0e59c4c1106943a3,train
7820,TOX25182,Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1,0.0,valid,Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1,Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1,O=C(c1ccccc1)C1CCN(CCc2cnc3ccccn3c2=O)CC1,0,,included_representative,M_44e518d8ebe94b75,test
7821,TOX25181,O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,,valid,O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,0,,missing_label,,
7822,TOX25180,NC(=O)CN1CC(O)CC1=O,0.0,valid,NC(=O)CN1CC(O)CC1=O,NC(=O)CN1CC(O)CC1=O,O=C1CCCN1,0,,included_representative,M_b3851df9d69a4b28,test
7823,TOX25187,CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,,valid,CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,c1ccc2c(c1)Nc1ccccc1S2,0,,missing_label,,
7824,TOX25186,CCCn1c(=O)[nH]c(=O)c2[nH]cnc21,0.0,valid,CCCn1c(=O)[nH]c(=O)c2[nH]cnc21,CCCn1c(=O)[nH]c(=O)c2[nH]cnc21,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,0,,included_representative,M_28fd53abc6ab064a,train
7825,TOX25184,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,,valid,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,O=C(CCc1ccccc1)c1ccccc1,0,,missing_label,,
7826,TOX2725,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,,valid,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,c1ccc(-c2nn[nH]n2)c(-c2ccc(Cn3cnc4ccccc43)cc2)c1,0,,missing_label,,
7827,TOX2370,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,,valid,CC(=O)C1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,CC(=O)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,missing_label,,
7828,TOX2371,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,0.0,valid,C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,CC12CCC(=O)CC1=CCC1C2CCC2(C)C(O)CCC12,O=C1CCC2C(=CCC3C4CCCC4CCC23)C1,0,,consistent_duplicate_collapsed,M_af65266340c2de7b,train
7829,TOX2377,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O,1.0,valid,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O,CC12CCC3c4ccc(O)cc4CCC3C1CCC2O,c1ccc2c(c1)CCC1C2CCC2CCCC21,0,,consistent_duplicate_collapsed,M_2577b97c27e10d71,calibration
7830,TOX2724,COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4,1.0,valid,COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4,COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4,c1ccc2c(c1)CC1c3cc4c(cc3CCN1C2)OCO4,0,,included_representative,M_f76db574f8f50320,calibration
