source_row,mol_id,original_smiles,label,structure_status,standardized_smiles,identity,scaffold_group,removed_fragments,error,disposition,y,compound_id,source_rows,mol_ids,source_record_count,outer_fold,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,0,M_1fec2e6032a7893a,0,TOX3021,1,4,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,0,M_a50d3e78fd8a7747,1,TOX3020,1,3,calibration
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,0,M_631e5552f145334c,3,TOX3027,1,1,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,0,M_f533e08745bad20b,4;7497,TOX20800;TOX9671,2,0,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,0,M_4b99793e26b884f3,5,TOX5110,1,0,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,0,M_66a637c9bf28ff0f,6,TOX6619,1,1,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,0,M_fd047bcd77d5460f,7,TOX25232,1,2,train
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,0,M_bb7db521275b5424,11,TOX25238,1,4,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,0,M_53b33481e3f75206,12,TOX6612,1,0,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,0,M_bd4cc5bbe947da1b,13,TOX6615,1,0,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,0,M_730ef100e1b6268a,14,TOX15748,1,2,train
15,TOX14833,O=C([O-])Cc1cccc2ccccc12,0.0,valid,O=C(O)Cc1cccc2ccccc12,O=C(O)Cc1cccc2ccccc12,c1ccc2ccccc2c1,0,,included_representative,0,M_83204d7da64e16fd,15;3261,TOX14833;TOX915,2,4,test
17,TOX26524,CCN(CC)C(=O)c1cccnc1,0.0,valid,CCN(CC)C(=O)c1cccnc1,CCN(CC)C(=O)c1cccnc1,c1ccncc1,0,,included_representative,0,M_ef722fb05fe93948,17,TOX26524,1,2,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,0,M_a89b46159154069f,18,TOX26525,1,1,train
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,0,M_3992a98dc75f49c3,20,TOX26521,1,2,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,0,M_8e08b8e39fbc5abd,21,TOX26523,1,1,train
26,TOX1883,C#CCO,0.0,valid,C#CCO,C#CCO,__ACYCLIC__,0,,included_representative,0,M_ad92837b8413d7ff,26,TOX1883,1,0,train
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,0,M_059878f5d89a9c0d,28,TOX1885,1,0,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,0,M_da0e6c4f46ea7903,29,TOX1886,1,0,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,0,M_54af572f4ab14f31,30,TOX1889,1,0,train
31,TOX1888,CCCC(C)=O,0.0,valid,CCCC(C)=O,CCCC(C)=O,__ACYCLIC__,0,,included_representative,0,M_48022b29c1cd04f7,31,TOX1888,1,0,train
32,TOX4465,Nc1nc2ccccc2[nH]1,0.0,valid,Nc1nc2ccccc2[nH]1,Nc1nc2ccccc2[nH]1,c1ccc2[nH]cnc2c1,0,,included_representative,0,M_02695ba9b892f5af,32,TOX4465,1,3,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,1,M_cecc746ec1917270,33,TOX1106,1,1,train
34,TOX161,c1ccc(-c2ccccc2)cc1,0.0,valid,c1ccc(-c2ccccc2)cc1,c1ccc(-c2ccccc2)cc1,c1ccc(-c2ccccc2)cc1,0,,included_representative,0,M_27dacb226b18e24b,34,TOX161,1,2,train
37,TOX22187,CCCCNC(=S)NCCCC,0.0,valid,CCCCNC(=S)NCCCC,CCCCNC(=S)NCCCC,__ACYCLIC__,0,,included_representative,0,M_6aeeac11c878a50b,37,TOX22187,1,0,train
38,TOX22188,CCCCNC(=O)NCCCC,0.0,valid,CCCCNC(=O)NCCCC,CCCCNC(=O)NCCCC,__ACYCLIC__,0,,included_representative,0,M_f7412146bf67764c,38,TOX22188,1,0,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,0,M_11b792cdca835731,39,TOX22189,1,1,train
40,TOX7876,CCc1cccc(C)c1,0.0,valid,CCc1cccc(C)c1,CCc1cccc(C)c1,c1ccccc1,0,,included_representative,0,M_ed43a68816a398d0,40,TOX7876,1,1,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,0,M_f764c4adb70b8b7f,41,TOX7877,1,1,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,0,M_2acb84f2e4e46dd7,42,TOX7875,1,0,train
43,TOX7870,CCCCCCCCCCC=CC1CC(=O)OC1=O,0.0,valid,CCCCCCCCCCC=Cc1cc(O)oc1O,CCCCCCCCCCC=Cc1cc(O)oc1O,c1ccoc1,0,,included_representative,0,M_83de8cffa4e2f709,43,TOX7870,1,3,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,1,M_7a997c50f61daed9,44;3367,TOX4110;TOX17555,2,4,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,0,M_3760c5e33c70bfa0,45,TOX4112,1,2,train
46,TOX4113,CCOP(=S)(CC)Sc1ccccc1,0.0,valid,CCOP(=S)(CC)Sc1ccccc1,CCOP(=S)(CC)Sc1ccccc1,c1ccccc1,0,,included_representative,0,M_af16704bdc7aa3ac,46,TOX4113,1,1,train
47,TOX27698,CC/C=C\CCCCO,0.0,valid,CC/C=C\CCCCO,CCC=CCCCCO,__ACYCLIC__,0,,included_representative,0,M_314f1eccba951f43,47,TOX27698,1,0,train
48,TOX27695,Nc1ccccc1C(=O)Oc1ccc2ccccc2c1,1.0,valid,Nc1ccccc1C(=O)Oc1ccc2ccccc2c1,Nc1ccccc1C(=O)Oc1ccc2ccccc2c1,O=C(Oc1ccc2ccccc2c1)c1ccccc1,0,,included_representative,1,M_855496726c34bd81,48,TOX27695,1,3,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,0,M_aa531ec704ef17b4,49,TOX24280,1,4,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,0,M_132d3833ff053994,50,TOX10138,1,0,train
51,TOX21464,N#CCCNCCC#N,0.0,valid,N#CCCNCCC#N,N#CCCNCCC#N,__ACYCLIC__,0,,included_representative,0,M_a0dd1fbc5a0a6ffd,51,TOX21464,1,0,train
57,TOX27071,Cc1ccccc1CCO,0.0,valid,Cc1ccccc1CCO,Cc1ccccc1CCO,c1ccccc1,0,,included_representative,0,M_e8aa14cd8b5f8255,57,TOX27071,1,1,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,0,M_39cf590a3634ac2a,58,TOX27070,1,3,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,0,M_2d7ebca6bcdb89c6,59,TOX27072,1,3,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,0,M_d590d5d5a601b35a,60,TOX27075,1,3,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,0,M_0af4deef56f97e07,61,TOX27074,1,1,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,0,M_2366461d4b7d229f,62;4337;6687,TOX27078;TOX778;TOX9612,3,3,calibration
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,1,M_ce95524e5120b106,64,TOX957,1,1,train
68,TOX24911,CC(C)CCCCCOC(=O)CCS,0.0,valid,CC(C)CCCCCOC(=O)CCS,CC(C)CCCCCOC(=O)CCS,__ACYCLIC__,0,,included_representative,0,M_afd77d783e9aba5a,68,TOX24911,1,0,train
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,0,M_f38a5fec3421bf57,70,TOX24919,1,0,train
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,0,M_0fb1d6b86e8de272,73;4354;7667,TOX9733;TOX805;TOX2180,3,3,calibration
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,0,M_78d3a31e126a3c92,76,TOX2968,1,2,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,0,M_d0e8d4e8c92f2ed9,77,TOX2967,1,4,test
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,0,M_f50474da123ecd19,79,TOX2617,1,4,test
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,0,M_87722bfe2ccb0dec,81,TOX5642,1,1,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,0,M_784ad5a983625d80,82,TOX5641,1,1,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,0,M_a43563234ec9f96c,83,TOX2612,1,3,calibration
84,TOX27158,CCCCCC(C)O,0.0,valid,CCCCCC(C)O,CCCCCC(C)O,__ACYCLIC__,0,,included_representative,0,M_2c52c344fd60bee3,84,TOX27158,1,0,train
86,TOX1709,NC(=O)c1ccccc1,0.0,valid,NC(=O)c1ccccc1,NC(=O)c1ccccc1,c1ccccc1,0,,included_representative,0,M_938a783c4e867ddf,86,TOX1709,1,1,train
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,0,M_e7af94b40fa526af,89,TOX9559,1,3,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,0,M_33c85ac5b7c5eefc,90,TOX25755,1,4,test
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,0,M_f3defcbc31d4433b,92,TOX25753,1,1,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,0,M_8874294b389fe5a8,93,TOX25750,1,2,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,1,M_c2384e9da973ff26,94,TOX958,1,1,train
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,0,M_996a545962502739,96,TOX4786,1,3,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,1,M_24ad0cbe0d2b7651,97,TOX18317,1,2,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,0,M_5c8a54201c4bc7d4,98,TOX5391,1,0,train
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,0,M_5e21df8293e67571,100,TOX5395,1,0,train
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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,0,M_ea5e6c7ce74bdd23,964,TOX4999,1,1,train
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,0,M_a46fabb65ddb41fe,966,TOX15592,1,0,train
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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,1,M_5e6008dafc6a4e89,1059,TOX5017,1,2,train
1060,TOX5014,ClC(Cl)c1ccccc1,0.0,valid,ClC(Cl)c1ccccc1,ClC(Cl)c1ccccc1,c1ccccc1,0,,included_representative,0,M_1717cdf2cb3cce6b,1060,TOX5014,1,1,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,0,M_38e22245402cfe92,1061,TOX2047,1,3,calibration
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,0,M_ca0302c76acc3620,1063,TOX2049,1,1,train
1064,TOX5018,C1CCC(NC2CCCCC2)CC1,0.0,valid,C1CCC(NC2CCCCC2)CC1,C1CCC(NC2CCCCC2)CC1,C1CCC(NC2CCCCC2)CC1,0,,included_representative,0,M_a9ce389b4f238472,1064,TOX5018,1,3,calibration
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,0,M_b386da362b854db6,1066,TOX24509,1,2,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,0,M_f199c4d541256fe5,1067,TOX25101,1,3,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,0,M_a562959326a9c971,1068,TOX25107,1,0,train
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,0,M_2f39aebbdaac795d,1072;5493,TOX79;TOX332,2,0,train
1073,TOX72,Nc1ccc(-c2ccccc2)cc1,0.0,valid,Nc1ccc(-c2ccccc2)cc1,Nc1ccc(-c2ccccc2)cc1,c1ccc(-c2ccccc2)cc1,0,,included_representative,0,M_4415d6ae6cfb9632,1073,TOX72,1,2,train
1075,TOX74,NCC1(CC(=O)O)CCCCC1,0.0,valid,NCC1(CC(=O)O)CCCCC1,NCC1(CC(=O)O)CCCCC1,C1CCCCC1,0,,included_representative,0,M_84263e09c284dfd3,1075,TOX74,1,3,calibration
1076,TOX76,Nc1nc[nH]n1,0.0,valid,Nc1nc[nH]n1,Nc1nc[nH]n1,c1nc[nH]n1,0,,included_representative,0,M_63f592a9996c4c08,1076,TOX76,1,4,test
1077,TOX12474,CC1CCCCC1NC(=O)Nc1ccccc1,1.0,valid,CC1CCCCC1NC(=O)Nc1ccccc1,CC1CCCCC1NC(=O)Nc1ccccc1,O=C(Nc1ccccc1)NC1CCCCC1,0,,included_representative,1,M_a8ef197eb1e69561,1077,TOX12474,1,2,train
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,0,M_b6d3048fa5980583,1079,TOX22592,1,3,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,0,M_b9919b9b106bf3d4,1080,TOX22594,1,2,train
1081,TOX876,Cc1cc(O)ccc1O,0.0,valid,Cc1cc(O)ccc1O,Cc1cc(O)ccc1O,c1ccccc1,0,,included_representative,0,M_93a927ebde72a386,1081,TOX876,1,1,train
1082,TOX877,Cc1cccc2ccccc12,0.0,valid,Cc1cccc2ccccc12,Cc1cccc2ccccc12,c1ccc2ccccc2c1,0,,included_representative,0,M_3ad78bc6cb29b6b1,1082,TOX877,1,4,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,1,M_5c127711a2c72f35,1083,TOX870,1,3,calibration
1084,TOX7159,O=C1CCCCCO1,0.0,valid,O=C1CCCCCO1,O=C1CCCCCO1,O=C1CCCCCO1,0,,included_representative,0,M_b71cbbd4c9df5ab8,1084,TOX7159,1,2,train
1085,TOX7158,O=C(Cl)OCc1ccccc1,0.0,valid,O=C(Cl)OCc1ccccc1,O=C(Cl)OCc1ccccc1,c1ccccc1,0,,included_representative,0,M_197452a08dc9c43d,1085,TOX7158,1,1,train
1086,TOX878,Cc1ccc2ccccc2c1,0.0,valid,Cc1ccc2ccccc2c1,Cc1ccc2ccccc2c1,c1ccc2ccccc2c1,0,,included_representative,0,M_5c4296c9e02fbf6e,1086,TOX878,1,4,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,0,M_23d53931ea94bd23,1087,TOX3319,1,4,test
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,0,M_59630b67aa778940,1089,TOX3316,1,4,test
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,0,M_4d6a1774cd7c940c,1091,TOX3314,1,4,test
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,0,M_d8a421815f211110,1093,TOX3310,1,3,calibration
1094,TOX4573,c1ccc2[nH]cnc2c1,0.0,valid,c1ccc2[nH]cnc2c1,c1ccc2[nH]cnc2c1,c1ccc2[nH]cnc2c1,0,,included_representative,0,M_567811b65bb1b5dd,1094,TOX4573,1,3,calibration
1095,TOX1808,Cc1ccccc1O,0.0,valid,Cc1ccccc1O,Cc1ccccc1O,c1ccccc1,0,,included_representative,0,M_ca2dabb7cedb821f,1095,TOX1808,1,1,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,0,M_d43eb71c56e1c2e1,1096,TOX1801,1,1,train
1097,TOX1800,CCN(CC)c1ccccc1,0.0,valid,CCN(CC)c1ccccc1,CCN(CC)c1ccccc1,c1ccccc1,0,,included_representative,0,M_10256aa25d0d767c,1097,TOX1800,1,1,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,0,M_6d7e4ad4951757b5,1098,TOX1803,1,1,train
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,0,M_18c8d4480777733c,1101,TOX4836,1,0,train
1102,TOX4835,O=CC=Cc1ccccc1,0.0,valid,O=CC=Cc1ccccc1,O=CC=Cc1ccccc1,c1ccccc1,0,,included_representative,0,M_ebdc4a582a1bc0d0,1102;1103,TOX4835;TOX4834,2,1,train
1105,TOX27665,CC(C)SCc1ccco1,0.0,valid,CC(C)SCc1ccco1,CC(C)SCc1ccco1,c1ccoc1,0,,included_representative,0,M_c39cf0bbfd550795,1105,TOX27665,1,3,calibration
1106,TOX306,ClC(Cl)Cl,0.0,valid,ClC(Cl)Cl,ClC(Cl)Cl,__ACYCLIC__,0,,included_representative,0,M_eed613903157d052,1106,TOX306,1,0,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,0,M_a43cd50c2cb2ae1a,1107,TOX7561,1,0,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,1,M_a9d8aee66b7846b7,1108,TOX7565,1,0,train
1109,TOX300,ClC(Br)Br,0.0,valid,ClC(Br)Br,ClC(Br)Br,__ACYCLIC__,0,,included_representative,0,M_e8034c11c6558158,1109,TOX300,1,0,train
1111,TOX308,ClCc1ccccn1,0.0,valid,ClCc1ccccn1,ClCc1ccccn1,c1ccncc1,0,,included_representative,0,M_2ed0613bc13b41bb,1111,TOX308,1,2,train
1112,TOX309,ClCc1cccnc1,0.0,valid,ClCc1cccnc1,ClCc1cccnc1,c1ccncc1,0,,included_representative,0,M_7a66fe2520214892,1112,TOX309,1,2,train
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,0,M_d616afb19f827293,1114,TOX26036,1,2,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,0,M_632644ca9acd5418,1115,TOX26034,1,3,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,0,M_052fcfe5b5c2842a,1116,TOX26038,1,3,calibration
1118,TOX27617,COc1cc(C)ccc1C(C)C,0.0,valid,COc1cc(C)ccc1C(C)C,COc1cc(C)ccc1C(C)C,c1ccccc1,0,,included_representative,0,M_fdd9b4c14799238a,1118,TOX27617,1,1,train
1119,TOX27611,CCCC1CCC(=O)O1,0.0,valid,CCCC1CCC(=O)O1,CCCC1CCC(=O)O1,O=C1CCCO1,0,,included_representative,0,M_3cb29c46b97fbb35,1119,TOX27611,1,2,train
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,0,M_1ccbf8af9af00e15,1121,TOX27344,1,1,train
1123,TOX27618,CC1CCC(=O)O1,0.0,valid,CC1CCC(=O)O1,CC1CCC(=O)O1,O=C1CCCO1,0,,included_representative,0,M_11821d89fd7d01c5,1123,TOX27618,1,2,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,0,M_f22e0595c3d40082,1124,TOX28506,1,2,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,0,M_2945f3039f5b6c68,1125;7194,TOX21815;TOX27570,2,3,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,0,M_ab1dc0c53db8250c,1126,TOX6783,1,0,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,0,M_90ebfbf763ba5331,1127,TOX6781,1,0,train
1128,TOX6789,CC1COC(=O)O1,0.0,valid,CC1COC(=O)O1,CC1COC(=O)O1,O=C1OCCO1,0,,included_representative,0,M_77068c9132ef1fbc,1128,TOX6789,1,2,train
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,0,M_435826563a7d9a73,1131,TOX2868,1,4,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,0,M_ebda873e14be85b4,1132,TOX26698,1,4,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,0,M_8e6a23cc70324935,1133,TOX26699,1,1,train
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,0,M_4754e0049ad86a59,1135,TOX26697,1,4,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,0,M_df3bd8ccf30287e8,1136,TOX26695,1,4,test
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,0,M_a303caaeb628e744,1138,TOX26693,1,3,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,1,M_752e2ecefec1cb94,1139,TOX26690,1,4,test
1141,TOX24854,C=COCCCCO,0.0,valid,C=COCCCCO,C=COCCCCO,__ACYCLIC__,0,,included_representative,0,M_b063b5cbc4f7ffef,1141,TOX24854,1,0,train
1143,TOX666,OCC1CO1,0.0,valid,OCC1CO1,OCC1CO1,C1CO1,0,,included_representative,0,M_70ee4a8c0ddc8877,1143,TOX666,1,4,test
1144,TOX20694,CCCCOC(=O)c1ccccc1,0.0,valid,CCCCOC(=O)c1ccccc1,CCCCOC(=O)c1ccccc1,c1ccccc1,0,,included_representative,0,M_9ffa7b80c0a82b9b,1144,TOX20694,1,1,train
1146,TOX20342,CCC1COC(=O)O1,0.0,valid,CCC1COC(=O)O1,CCC1COC(=O)O1,O=C1OCCO1,0,,included_representative,0,M_6427e9989e2f2fe8,1146,TOX20342,1,2,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,0,M_93daf48f0cec1a5f,1147,TOX20691,1,3,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,0,M_84f3de3a4774b1f6,1148,TOX20693,1,0,train
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,0,M_d5fec301fbc20fa8,1150,TOX20699,1,3,calibration
1152,TOX22276,CCOc1ccccc1O,0.0,valid,CCOc1ccccc1O,CCOc1ccccc1O,c1ccccc1,0,,included_representative,0,M_4219c0f58b07eb38,1152,TOX22276,1,1,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,1,M_03817a0487a47c8d,1153,TOX22273,1,1,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,0,M_d500e557a52d56e9,1154,TOX22279,1,1,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,0,M_ffc96be209f21825,1155,TOX20526,1,3,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,1,M_114336ae49919df2,1156,TOX20525,1,4,test
1157,TOX1807,Cc1ccccc1C,0.0,valid,Cc1ccccc1C,Cc1ccccc1C,c1ccccc1,0,,included_representative,0,M_c1b43fb4f5dfe082,1157,TOX1807,1,1,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,0,M_aa2a1238319f36cc,1158;1419,TOX28962;TOX321,2,3,calibration
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,0,M_7adf4a9c9a7cf762,1162,TOX28966,1,3,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,0,M_7a612863ed71112e,1163,TOX28967,1,2,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,0,M_15fe71694fb5e0d1,1164,TOX24999,1,2,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,0,M_c291977df16681d5,1165,TOX24998,1,2,train
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,1,M_f1ef7a7bef1500f0,1169,TOX24994,1,2,train
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,1,M_543888595f9b277a,1171,TOX24992,1,1,train
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,0,M_bfdd35cd662240c7,1173,TOX1258,1,2,train
1174,TOX1254,C=CCc1ccc2c(c1)OCO2,0.0,valid,C=CCc1ccc2c(c1)OCO2,C=CCc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,,included_representative,0,M_7915962328b80770,1174,TOX1254,1,4,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,0,M_b973a67080217e92,1175,TOX1255,1,1,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,0,M_aeedbe0219836683,1176,TOX1256,1,2,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,0,M_85287ad12c06bd68,1177;1178,TOX1251;TOX1253,2,3,calibration
1179,TOX7367,C=CCCCCCCCCCCCC,0.0,valid,C=CCCCCCCCCCCCC,C=CCCCCCCCCCCCC,__ACYCLIC__,0,,included_representative,0,M_deac791e97515488,1179,TOX7367,1,0,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,0,M_5bb448bc24b197fa,1180,TOX2789,1,3,calibration
1181,TOX7360,NC(=O)[O-],0.0,valid,NC(=O)O,NC(=O)O,__ACYCLIC__,0,,included_representative,0,M_e25cbaf26ed59920,1181,TOX7360,1,0,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,0,M_898416fdfec8442e,1182,TOX7361,1,0,train
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,0,M_5ef80daf57e3d819,1185,TOX7368,1,1,train
1188,TOX1784,O=C(Nc1ccccc1)c1ccccc1O,1.0,valid,O=C(Nc1ccccc1)c1ccccc1O,O=C(Nc1ccccc1)c1ccccc1O,O=C(Nc1ccccc1)c1ccccc1,0,,included_representative,1,M_a10c7dfd7d7e9657,1188,TOX1784,1,4,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,0,M_323fcc15af3f2ddb,1189,TOX1780,1,1,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,0,M_26d13530d02d2de2,1190,TOX1781,1,1,train
1192,TOX1789,NC(=O)c1ccccc1N,0.0,valid,NC(=O)c1ccccc1N,NC(=O)c1ccccc1N,c1ccccc1,0,,included_representative,0,M_48e175e1e3f35207,1192,TOX1789,1,1,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,1,M_286374f06942af9d,1193,TOX4559,1,4,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,0,M_5e30c444171166c9,1194,TOX25828,1,3,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,0,M_8d2b372402db4eab,1195,TOX1070,1,2,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,0,M_105d6f6be7adbe3f,1196,TOX1071,1,2,train
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,1,M_9443b12676a9a363,1200,TOX4555,1,0,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,0,M_f74f5aa7510a9e1b,1201,TOX25822,1,3,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,0,M_8ce680451e9403ad,1202,TOX683,1,0,train
1204,TOX7092,CCOC(=O)CC(C)=O,0.0,valid,CCOC(=O)CC(C)=O,CCOC(=O)CC(C)=O,__ACYCLIC__,0,,included_representative,0,M_9db88c05897ab8e4,1204,TOX7092,1,0,train
1205,TOX680,C1CCCNCCC1,0.0,valid,C1CCCNCCC1,C1CCCNCCC1,C1CCCNCCC1,0,,included_representative,0,M_d15476494a0d85af,1205,TOX680,1,2,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,0,M_c78ccf41bf6c8692,1206,TOX7094,1,0,train
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,0,M_fc29e01944e34e0d,1208,TOX7096,1,0,train
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,0,M_03a1b10ca897a9ad,1210,TOX7098,1,0,train
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,0,M_58d068a231d06008,1212,TOX689,1,0,train
1215,TOX24448,C=CCCC(=O)O,0.0,valid,C=CCCC(=O)O,C=CCCC(=O)O,__ACYCLIC__,0,,included_representative,0,M_43b794c4b915ff89,1215,TOX24448,1,0,train
1218,TOX4600,C[N+](C)(C)Cc1ccccc1,0.0,valid,C[N+](C)(C)Cc1ccccc1,C[N+](C)(C)Cc1ccccc1,c1ccccc1,0,,included_representative,0,M_cde012544980e620,1218,TOX4600,1,1,train
1219,TOX24447,COc1cccc(C=O)c1,0.0,valid,COc1cccc(C=O)c1,COc1cccc(C=O)c1,c1ccccc1,0,,included_representative,0,M_644d2ea0fe91de91,1219,TOX24447,1,1,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,0,M_edd9e21f472c4168,1220,TOX24446,1,0,train
1221,TOX24441,Cc1ccccc1CCl,0.0,valid,Cc1ccccc1CCl,Cc1ccccc1CCl,c1ccccc1,0,,included_representative,0,M_1b9ba310c49e3fde,1221,TOX24441,1,1,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,1,M_75df40efca1f9cc4,1222,TOX24440,1,1,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,0,M_4f2f4092bcaf058d,1223,TOX24443,1,0,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,1,M_bf125ee270f3d26d,1224;3508,TOX3742;TOX22324,2,2,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,0,M_6083550c74339adf,1225,TOX29358,1,3,calibration
1228,TOX29354,BrCCCCCBr,0.0,valid,BrCCCCCBr,BrCCCCCBr,__ACYCLIC__,0,,included_representative,0,M_e910a3bf6e7935c1,1228,TOX29354,1,0,train
1229,TOX14087,NCCc1ccc(O)cc1,0.0,valid,NCCc1ccc(O)cc1,NCCc1ccc(O)cc1,c1ccccc1,0,,included_representative,0,M_dde8fb0cab54d70f,1229,TOX14087,1,1,train
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1302,TOX7122,COC(OC)OC,0.0,valid,COC(OC)OC,COC(OC)OC,__ACYCLIC__,0,,included_representative,0,M_d431cd4278380475,1302,TOX7122,1,0,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,0,M_f66e4cb05a7cb292,1303,TOX21467,1,2,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,1,M_0a957fc46d812763,1304,TOX10384,1,1,train
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,0,M_c7c1127fb8d56177,1306,TOX27405,1,0,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,0,M_dc95ed86fb31a69a,1307,TOX27406,1,3,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,0,M_98d066135681851b,1308,TOX27159,1,1,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,0,M_8a1349cdba107e04,1309,TOX27156,1,4,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,0,M_18db0edd199a42af,1310,TOX27157,1,3,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,0,M_51b1be0042e056cd,1311,TOX4787,1,3,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,0,M_145337c1b569bacc,1312;2629,TOX27155;TOX29095,2,0,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,0,M_54719a18fc705036,1313,TOX27152,1,0,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,0,M_fe10ea03fb6fa90b,1314,TOX27150,1,1,train
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,1,M_d11244c70a8ecf60,1325,TOX20757,1,3,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,0,M_d180806f512e1378,1326,TOX20751,1,4,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,0,M_4562ff1b6cba63fa,1327,TOX20750,1,2,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,1,M_85c67a1329ee78a4,1328,TOX20758,1,3,calibration
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,1,M_633c7a4d067abbee,1331,TOX24836,1,4,test
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,0,M_c67d013e55846446,1333,TOX24830,1,1,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,0,M_4e5ec03723be1fe5,1334,TOX24831,1,0,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,0,M_961e21bf96a8deb2,1335,TOX24832,1,0,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,0,M_c4d0a0f4a6acaf23,1336,TOX24833,1,3,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,0,M_7cacba2e5b8e1c15,1337,TOX24839,1,0,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,0,M_8aba64e2dc7173fc,1338,TOX21809,1,3,calibration
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,0,M_f1ff0caf80e9fab4,1348,TOX4702,1,2,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,0,M_0739216ad9a936c8,1349,TOX2974,1,3,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,0,M_d72a94465c4c23e7,1350,TOX2975,1,2,train
1351,TOX1440,C=CN1CCCC1=O,0.0,valid,C=CN1CCCC1=O,C=CN1CCCC1=O,O=C1CCCN1,0,,included_representative,0,M_502bd23f3ce8c835,1351,TOX1440,1,4,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,0,M_a6cfe9a8c0baba4a,1352,TOX1442,1,3,calibration
1353,TOX1552,C1CCCCCCCCCCC1,0.0,valid,C1CCCCCCCCCCC1,C1CCCCCCCCCCC1,C1CCCCCCCCCCC1,0,,included_representative,0,M_900e202744875aec,1353,TOX1552,1,3,calibration
1354,TOX1446,Cc1cccc(C)c1,0.0,valid,Cc1cccc(C)c1,Cc1cccc(C)c1,c1ccccc1,0,,included_representative,0,M_f666b55c117f3166,1354,TOX1446,1,1,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,0,M_45aebed1017d81f7,1355,TOX1448,1,1,train
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,0,M_49531dbf3e6f277e,1357,TOX9279,1,1,train
1359,TOX2605,CC(C)CCON=O,0.0,valid,CC(C)CCON=O,CC(C)CCON=O,__ACYCLIC__,0,,included_representative,0,M_f10aea81d5dc1658,1359,TOX2605,1,0,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,0,M_d77e5e25d7f4c1b8,1360,TOX2062,1,0,train
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,0,M_eba430b0aa0b6340,1362,TOX2061,1,1,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,0,M_3f1825067f59b5dd,1363,TOX14383,1,4,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,0,M_9c68e50dd14470e0,1364,TOX14382,1,2,train
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,0,M_5097a43dda9310a8,1367,TOX28571,1,3,calibration
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,0,M_c9161eebdaae1f7e,1370;2651,TOX28572;TOX24130,2,3,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,1,M_926adbca5b6e65f8,1371,TOX28575,1,3,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,0,M_b2b55674b05aab50,1372,TOX28574,1,3,calibration
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,0,M_f35c66ae7c876ee6,1374,TOX25128,1,4,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,0,M_b2372d1ddef52fc9,1375,TOX25120,1,2,train
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,1,M_2f1982670081a78c,1379,TOX3103,1,3,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,1,M_4ca52365b30c8d4a,1380,TOX57,1,4,test
1381,TOX54,CCn1c2ccccc2c2cc(N)ccc21,1.0,valid,CCn1c2ccccc2c2cc(N)ccc21,CCn1c2ccccc2c2cc(N)ccc21,c1ccc2c(c1)[nH]c1ccccc12,0,,included_representative,1,M_53a4ef0199b4ff37,1381,TOX54,1,2,train
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,1,M_f1919d550dff1bcd,1383,TOX52,1,4,test
1385,TOX18725,CCCCCCCCCCCCCCBr,0.0,valid,CCCCCCCCCCCCCCBr,CCCCCCCCCCCCCCBr,__ACYCLIC__,0,,included_representative,0,M_f76211980f4f2409,1385,TOX18725,1,0,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,1,M_ba90eac9a1f9f1af,1386,TOX12533,1,3,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,0,M_46cbad95a3455647,1387,TOX28759,1,2,train
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,0,M_4f373e06b2930e62,1389,TOX28755,1,4,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,0,M_cb0de18ad5f724fd,1390,TOX28754,1,4,test
1391,TOX28757,O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21,0.0,valid,O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21,O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21,c1ccc2c(c1)CCc1ccccc1C2,0,,included_representative,0,M_24fd1469e50c9b58,1391,TOX28757,1,3,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,0,M_3523cbba93cdc57f,1392,TOX28756,1,2,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,0,M_4fd704eff77b19cc,1393,TOX28751,1,1,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,0,M_5c9e13b2f77babc2,1394,TOX28750,1,3,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,0,M_11e7f1bdb9901224,1395,TOX28753,1,4,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,0,M_e5b22a4ede539f76,1396,TOX28752,1,3,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,0,M_018e33ad39ad5d5d,1397,TOX898,1,2,train
1399,TOX7133,CCOP(=S)(S)OCC,0.0,valid,CCOP(=S)(S)OCC,CCOP(=S)(S)OCC,__ACYCLIC__,0,,included_representative,0,M_3b91f74be897f880,1399,TOX7133,1,0,train
1400,TOX7131,c1nc[nH]n1,0.0,valid,c1nc[nH]n1,c1nc[nH]n1,c1nc[nH]n1,0,,included_representative,0,M_32ca2262b0d7bc62,1400;5364,TOX7131;TOX12722,2,4,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,0,M_b5a28838fa5037ab,1401,TOX895,1,3,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,1,M_eb9d4bd64e4fd830,1402,TOX7137,1,0,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,0,M_a0f41378ea956978,1403,TOX893,1,1,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,0,M_2230e92797b90875,1404,TOX890,1,4,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,1,M_a9510a47fbf4e3cd,1405,TOX7134,1,0,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,1,M_def66d9ce4c20da7,1406,TOX3333,1,3,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,1,M_95bdfc6f1c4647b8,1407,TOX1771,1,1,train
1408,TOX4815,Cc1c(N)cccc1Cl,0.0,valid,Cc1c(N)cccc1Cl,Cc1c(N)cccc1Cl,c1ccccc1,0,,included_representative,0,M_798b20291f0bcaa5,1408,TOX4815,1,1,train
1409,TOX4814,Cc1ccc(Cl)cc1,0.0,valid,Cc1ccc(Cl)cc1,Cc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,0,M_c87505c7f294f742,1409,TOX4814,1,1,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,1,M_dbd8782f99217d7a,1410,TOX1770,1,3,calibration
1411,TOX1867,Nc1ccc(Br)cc1,0.0,valid,Nc1ccc(Br)cc1,Nc1ccc(Br)cc1,c1ccccc1,0,,included_representative,0,M_c5903e99b2034bda,1411,TOX1867,1,1,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,0,M_477be6fd2b850712,1412,TOX1866,1,0,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,0,M_a5327da4983b7176,1413,TOX1864,1,1,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,0,M_f1436dd43b6ed45a,1414,TOX25745,1,3,calibration
1415,TOX1869,Cc1ccc(O)cc1,0.0,valid,Cc1ccc(O)cc1,Cc1ccc(O)cc1,c1ccccc1,0,,included_representative,0,M_6f1b3105ba84bd88,1415,TOX1869,1,1,train
1416,TOX1868,Cc1ccc(C)cc1,0.0,valid,Cc1ccc(C)cc1,Cc1ccc(C)cc1,c1ccccc1,0,,included_representative,0,M_da8f08afbbddb678,1416,TOX1868,1,1,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,0,M_5e5903a10755b4bd,1417,TOX25746,1,2,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,0,M_908c711887c97296,1418,TOX21889,1,2,train
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,0,M_6692c3b64d343f3b,1420,TOX322,1,1,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,0,M_ee2f222c864a3340,1421,TOX325,1,0,train
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,1,M_c0c3b108dfa28247,1424,TOX328,1,4,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,0,M_c973887c5ef8bd85,1425,TOX329,1,4,test
1426,TOX7540,CCCCNS(=O)(=O)c1ccccc1,0.0,valid,CCCCNS(=O)(=O)c1ccccc1,CCCCNS(=O)(=O)c1ccccc1,c1ccccc1,0,,included_representative,0,M_1859cb4d4a729e93,1426,TOX7540,1,1,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,0,M_1f0b22809ca4241b,1427,TOX7546,1,1,train
1428,TOX7544,CC=CC(=O)O,0.0,valid,CC=CC(=O)O,CC=CC(=O)O,__ACYCLIC__,0,,included_representative,0,M_6c231320c7eb214f,1428,TOX7544,1,0,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,0,M_1e1caaf18ed55dbf,1429,TOX21253,1,2,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,1,M_9199455b2f5d05dc,1430,TOX21252,1,4,test
1432,TOX21256,OCCCCCO,0.0,valid,OCCCCCO,OCCCCCO,__ACYCLIC__,0,,included_representative,0,M_b0c1010f63db2051,1432,TOX21256,1,0,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,1,M_c6783a47fe06e7a4,1433,TOX21883,1,1,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,0,M_c3819e9ba0a476c7,1434,TOX29006,1,1,train
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,0,M_2d442f1e82371ba8,1436,TOX29002,1,2,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,0,M_20df4c4b1a9b808c,1437,TOX29003,1,4,test
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,0,M_d0bd21211b66a731,1439,TOX29001,1,4,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,0,M_68f29db732339a19,1440,TOX29008,1,4,test
1441,TOX29009,[NH3+]c1ccccc1,0.0,valid,Nc1ccccc1,Nc1ccccc1,c1ccccc1,0,,included_representative,0,M_21e9e6150c40c857,1441;1970,TOX29009;TOX91,2,1,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,0,M_1da8a13d88c5628a,1442,TOX21783,1,1,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,0,M_448786c6d3993222,1443;2357,TOX27523;TOX24932,2,1,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,0,M_11e223c6908135a0,1444,TOX27527,1,0,train
1445,TOX27526,CCCCCCCCCCCCCCCS(=O)(=O)Oc1ccccc1,0.0,valid,CCCCCCCCCCCCCCCS(=O)(=O)Oc1ccccc1,CCCCCCCCCCCCCCCS(=O)(=O)Oc1ccccc1,c1ccccc1,0,,included_representative,0,M_39af049fbf39b454,1445,TOX27526,1,1,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,0,M_e781ec6c03b7056b,1446,TOX27525,1,4,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,0,M_70696a9b18e90040,1447,TOX27524,1,3,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,0,M_20f436da6c73dc8f,1448,TOX4662,1,2,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,0,M_129dc49ef4ab93f0,1449,TOX11248,1,2,train
1451,TOX6224,COCCOCCOCCOC,0.0,valid,COCCOCCOCCOC,COCCOCCOCCOC,__ACYCLIC__,0,,included_representative,0,M_0c6ef69d092a936e,1451,TOX6224,1,0,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,0,M_992451a1a66d3007,1452,TOX2886,1,0,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,0,M_1357694ca39ea83b,1453,TOX2880,1,2,train
1454,TOX4660,Cc1ccccc1Br,0.0,valid,Cc1ccccc1Br,Cc1ccccc1Br,c1ccccc1,0,,included_representative,0,M_3ae4c44a0a8b7077,1454,TOX4660,1,1,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,1,M_aca8a131a5dbdade,1455,TOX2883,1,3,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,0,M_0acd52a5d73ba6c0,1456,TOX26343,1,2,train
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,0,M_55b23cfb29735605,1460,TOX27368,1,3,calibration
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,0,M_ff6b02a17defd926,1462,TOX27363,1,3,calibration
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,1,M_9b8d81c3250142ad,1465,TOX27366,1,4,test
1470,TOX26419,CCC(=O)Nc1ccc(O)cc1,0.0,valid,CCC(=O)Nc1ccc(O)cc1,CCC(=O)Nc1ccc(O)cc1,c1ccccc1,0,,included_representative,0,M_1fcc3c9e35fc40a8,1470,TOX26419,1,1,train
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,0,M_511af92a25f98133,1472,TOX26410,1,3,calibration
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,1,M_2cba9da80b3d2612,1475,TOX26413,1,2,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,0,M_c64bea1e811023f0,1476,TOX26946,1,1,train
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,0,M_335f76e87c0c2874,1478,TOX26417,1,1,train
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,1,M_f1493e50edd0b7f9,1482,TOX22256,1,0,train
1483,TOX22254,CCCCCCCCCCCCCCCC(=O)NCCO,0.0,valid,CCCCCCCCCCCCCCCC(=O)NCCO,CCCCCCCCCCCCCCCC(=O)NCCO,__ACYCLIC__,0,,included_representative,0,M_e11b83fc7102aaf0,1483,TOX22254,1,0,train
1486,TOX1164,C1CNCCN1,0.0,valid,C1CNCCN1,C1CNCCN1,C1CNCCN1,0,,included_representative,0,M_dcbee0ce71a0a74f,1486,TOX1164,1,3,calibration
1487,TOX27095,CCOC(=O)CCc1ccccc1,0.0,valid,CCOC(=O)CCc1ccccc1,CCOC(=O)CCc1ccccc1,c1ccccc1,0,,included_representative,0,M_af165d91437a81be,1487,TOX27095,1,1,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,0,M_5caccf1382179239,1488,TOX27094,1,1,train
1489,TOX27093,CCCCCC#CC(=O)OC,0.0,valid,CCCCCC#CC(=O)OC,CCCCCC#CC(=O)OC,__ACYCLIC__,0,,included_representative,0,M_d93bf56a09e3634f,1489,TOX27093,1,0,train
1491,TOX27091,CCC(=O)OC(C)c1ccccc1,0.0,valid,CCC(=O)OC(C)c1ccccc1,CCC(=O)OC(C)c1ccccc1,c1ccccc1,0,,included_representative,0,M_9c2b622191f9487a,1491,TOX27091,1,1,train
1492,TOX27090,Cc1cccc2nccnc12,0.0,valid,Cc1cccc2nccnc12,Cc1cccc2nccnc12,c1ccc2nccnc2c1,0,,included_representative,0,M_84055e73bbbefaa6,1492,TOX27090,1,4,test
1495,TOX2956,CCN(CC)C(=S)[S-],0.0,valid,CCN(CC)C(=S)S,CCN(CC)C(=S)S,__ACYCLIC__,0,,included_representative,0,M_443d2271b8cb07a1,1495,TOX2956,1,0,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,1,M_ef6afcf3bb3686fd,1496;5049,TOX1270;TOX1342,2,4,test
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,0,M_1f5d30f36ada8d81,1498,TOX3589,1,1,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,0,M_adad590f8c8f23c5,1499,TOX9062,1,0,train
1501,TOX7301,NC1CCCCC1N,0.0,valid,NC1CCCCC1N,NC1CCCCC1N,C1CCCCC1,0,,included_representative,0,M_a2fb6105521cbf7a,1501,TOX7301,1,3,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,0,M_dfe966f3d57b5bf0,1502,TOX7302,1,1,train
1504,TOX7308,CCCCC(CC)C(=O)Cl,0.0,valid,CCCCC(CC)C(=O)Cl,CCCCC(CC)C(=O)Cl,__ACYCLIC__,0,,included_representative,0,M_cb19b6420e5620e4,1504,TOX7308,1,0,train
1505,TOX7309,CCOCCC(=O)OCC,0.0,valid,CCOCCC(=O)OCC,CCOCCC(=O)OCC,__ACYCLIC__,0,,included_representative,0,M_972ab398d921916a,1505,TOX7309,1,0,train
1507,TOX1053,CN(N=O)c1ccccc1,0.0,valid,CN(N=O)c1ccccc1,CN(N=O)c1ccccc1,c1ccccc1,0,,included_representative,0,M_2a3dfb910a00f7f8,1507,TOX1053,1,1,train
1508,TOX1056,O=NN1CCOCC1,0.0,valid,O=NN1CCOCC1,O=NN1CCOCC1,C1COCCN1,0,,included_representative,0,M_483062bba77e9535,1508,TOX1056,1,2,train
1510,TOX1059,O=NN1CCNCC1,0.0,valid,O=NN1CCNCC1,O=NN1CCNCC1,C1CNCCN1,0,,included_representative,0,M_040051783f36aac6,1510,TOX1059,1,3,calibration
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,0,M_22f36b13f8697398,1513,TOX25800,1,3,calibration
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,0,M_ce5fe49a4cb19a65,1517,TOX25805,1,1,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,0,M_a179c3018aff81a8,1518,TOX25809,1,2,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,0,M_b98a17497697ca59,1519,TOX27408,1,0,train
1521,TOX668,O=S1OCCO1,0.0,valid,O=S1OCCO1,O=S1OCCO1,O=S1OCCO1,0,,included_representative,0,M_2c674b117984ed78,1521,TOX668,1,2,train
1522,TOX664,OCC(O)CCl,0.0,valid,OCC(O)CCl,OCC(O)CCl,__ACYCLIC__,0,,included_representative,0,M_f355075c9925396e,1522,TOX664,1,0,train
1523,TOX24389,COC(C)(C)CCO,0.0,valid,COC(C)(C)CCO,COC(C)(C)CCO,__ACYCLIC__,0,,included_representative,0,M_7ae2eab3cc3ddfd9,1523,TOX24389,1,0,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,0,M_2e197101e4038cab,1524,TOX13664,1,4,test
1525,TOX662,OCC(O)CO,0.0,valid,OCC(O)CO,OCC(O)CO,__ACYCLIC__,0,,included_representative,0,M_37e33538e00df853,1525,TOX662,1,0,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,0,M_aa05f8af944b2768,1526,TOX24317,1,2,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,0,M_bd15fd0fff668c02,1527;2328;6161,TOX24316;TOX6701;TOX7736,3,1,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,1,M_cb868649f37e42f3,1528,TOX17717,1,3,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,0,M_6dbad1f6b4db2efd,1529,TOX17715,1,3,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,1,M_d32ad0eef77191cc,1530,TOX21269,1,3,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,1,M_6c6b40ed035568bb,1531,TOX17712,1,3,calibration
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,1,M_3278df69430f64f0,1533,TOX27950,1,4,test
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,0,M_0757829b8c6320e4,1535,TOX409,1,2,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,1,M_e7c692f5157b1975,1536,TOX401,1,1,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,1,M_827eab27a70bd91d,1537,TOX400,1,4,test
1538,TOX402,Cc1ccc(N)cc1N,1.0,valid,Cc1ccc(N)cc1N,Cc1ccc(N)cc1N,c1ccccc1,0,,included_representative,1,M_d9976def946c882e,1538,TOX402,1,1,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,0,M_7693e89a81e89457,1539,TOX407,1,4,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,0,M_a46f45358ba0dff5,1540,TOX406,1,2,train
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,0,M_d07101abfee03efb,1542,TOX6436,1,0,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,0,M_7af8fc9ceef4c8bd,1543;7137,TOX14598;TOX12392,2,2,train
1544,TOX5220,CCCCCCCCCCCCS,0.0,valid,CCCCCCCCCCCCS,CCCCCCCCCCCCS,__ACYCLIC__,0,,included_representative,0,M_0fb917294b926789,1544,TOX5220,1,0,train
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,1,M_543410fb306b638f,1546,TOX14590,1,4,test
1547,TOX2508,CCCCCCCCCCCCc1ccc(O)cc1,1.0,valid,CCCCCCCCCCCCc1ccc(O)cc1,CCCCCCCCCCCCc1ccc(O)cc1,c1ccccc1,0,,included_representative,1,M_a7d7f3025a8f12d4,1547,TOX2508,1,1,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,0,M_e7272eaba647a4e4,1548,TOX3109,1,4,test
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,0,M_a1d8aede33ed9980,1550,TOX26777,1,4,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,0,M_5ca1679a52b06db8,1551,TOX3101,1,0,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,0,M_64dd83cc617162b5,1552,TOX6557,1,1,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,0,M_f9c289ab2c2182e9,1553,TOX12532,1,2,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,0,M_c4a1601b1a8edab0,1554,TOX26776,1,2,train
1558,TOX6558,COc1ccccc1NC(=O)CC(C)=O,0.0,valid,COc1ccccc1NC(=O)CC(C)=O,COc1ccccc1NC(=O)CC(C)=O,c1ccccc1,0,,included_representative,0,M_0513028480b251ca,1558,TOX6558,1,1,train
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,0,M_ec0b3d6d94acda85,1561,TOX25376,1,2,train
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,0,M_d13f4b5161dc9d75,1563,TOX25370,1,1,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,0,M_afc852b79ea7b8bc,1564,TOX25371,1,2,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,0,M_0b4ad9999a6ef330,1565,TOX25372,1,2,train
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,0,M_f4670aeaf90c53e9,1569,TOX14627,1,2,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,1,M_70f2ebf624de3960,1570,TOX14625,1,3,calibration
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,1,M_9d24faff45b1de36,1572,TOX14972,1,1,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,0,M_ffe383e21f29a4d8,1573,TOX1347,1,4,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,0,M_1660e70ae7ad86f0,1574,TOX1344,1,4,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,0,M_a1d5add9453f1b64,1575,TOX6880,1,0,train
1576,TOX6881,CCCCCCCCCCCCCCCCCC(=O)OCCO,0.0,valid,CCCCCCCCCCCCCCCCCC(=O)OCCO,CCCCCCCCCCCCCCCCCC(=O)OCCO,__ACYCLIC__,0,,included_representative,0,M_551994cbde46e2fd,1576,TOX6881,1,0,train
1577,TOX6882,CCCCCCCC,0.0,valid,CCCCCCCC,CCCCCCCC,__ACYCLIC__,0,,included_representative,0,M_acea9bbeb39f5ff3,1577,TOX6882,1,0,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,1,M_a46f462eccefff6e,1578,TOX12751,1,2,train
1579,TOX6888,C1=CCCC=CCC1,0.0,valid,C1=CCCC=CCC1,C1=CCCC=CCC1,C1=CCCC=CCC1,0,,included_representative,0,M_db02db380704f2e6,1579,TOX6888,1,4,test
1580,TOX6889,CCCCCCCCCCCC(=O)OC,0.0,valid,CCCCCCCCCCCC(=O)OC,CCCCCCCCCCCC(=O)OC,__ACYCLIC__,0,,included_representative,0,M_2aceca64e07d3b79,1580,TOX6889,1,0,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,0,M_5ec7fa046c51e2b3,1581,TOX12759,1,4,test
1582,TOX9619,N#C[S-],0.0,valid,N#CS,N#CS,__ACYCLIC__,0,,included_representative,0,M_20df4b14ca2cc249,1582,TOX9619,1,0,train
1583,TOX1340,CC(N)=S,0.0,valid,CC(N)=S,CC(N)=S,__ACYCLIC__,0,,included_representative,0,M_b6f4932adf54276d,1583,TOX1340,1,0,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,1,M_6be8d5af508c1943,1584,TOX1341,1,4,test
1585,TOX30037,COc1ccccc1N1CCNCC1,0.0,valid,COc1ccccc1N1CCNCC1,COc1ccccc1N1CCNCC1,c1ccc(N2CCNCC2)cc1,0,,included_representative,0,M_e6f9aed28fa4a315,1585,TOX30037,1,2,train
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,0,M_5ca1c4481b3db7d4,1587,TOX29270,1,4,test
1588,TOX29273,CCCCCCCCCCCCCCCCI,0.0,valid,CCCCCCCCCCCCCCCCI,CCCCCCCCCCCCCCCCI,__ACYCLIC__,0,,included_representative,0,M_0975b6b8c1f11421,1588,TOX29273,1,0,train
1590,TOX29275,CCC(C)(C)CC,0.0,valid,CCC(C)(C)CC,CCC(C)(C)CC,__ACYCLIC__,0,,included_representative,0,M_967d6088643c908b,1590,TOX29275,1,0,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,1,M_d32a20332cec252c,1591,TOX26770,1,4,test
1594,TOX29278,BrCCOc1ccccc1,0.0,valid,BrCCOc1ccccc1,BrCCOc1ccccc1,c1ccccc1,0,,included_representative,0,M_2e145858995cbf47,1594,TOX29278,1,1,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,0,M_eeb183a0abdf3cb9,1595,TOX26779,1,3,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,1,M_48866c120d68edbd,1596,TOX26778,1,0,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,1,M_baacb37b639f08af,1597;5461,TOX22065;TOX40,2,0,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,0,M_d72f1fa39db2d6eb,1598;3465,TOX22061;TOX21675,2,3,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,0,M_1dd2808bb6bb4b11,1599;4598,TOX22060;TOX2035,2,3,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,0,M_a88edc61e504112a,1600,TOX22063,1,1,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,0,M_e14f2aa9480e4055,1601,TOX22062,1,3,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,0,M_58f8f7085a25b00a,1602,TOX7933,1,1,train
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,0,M_ee15facc962290f7,1604,TOX4370,1,0,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,0,M_ca8379edb9a8f247,1605,TOX4376,1,0,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,1,M_34e2bd83f9aea871,1606,TOX1413,1,0,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,0,M_88d6947b4628381d,1607,TOX4018,1,1,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,1,M_1d8e500db0576487,1608,TOX4015,1,2,train
1609,TOX4014,ClC(Cl)(Br)Br,0.0,valid,ClC(Cl)(Br)Br,ClC(Cl)(Br)Br,__ACYCLIC__,0,,included_representative,0,M_a592ba8299039e4f,1609,TOX4014,1,0,train
1610,TOX4012,Brc1ccc(Br)cc1,0.0,valid,Brc1ccc(Br)cc1,Brc1ccc(Br)cc1,c1ccccc1,0,,included_representative,0,M_08cd460e83c89f88,1610,TOX4012,1,1,train
1611,TOX21446,OC1CCCCC1c1ccccc1,0.0,valid,OC1CCCCC1c1ccccc1,OC1CCCCC1c1ccccc1,c1ccc(C2CCCCC2)cc1,0,,included_representative,0,M_8dddc907c0829ef9,1611,TOX21446,1,2,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,0,M_003719abf88cacaa,1612,TOX21442,1,4,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,0,M_cb55ab1c82eb6c5c,1613,TOX21440,1,0,train
1614,TOX21441,Cc1ccccc1OCC(=O)O,0.0,valid,Cc1ccccc1OCC(=O)O,Cc1ccccc1OCC(=O)O,c1ccccc1,0,,included_representative,0,M_974dba0817668296,1614,TOX21441,1,1,train
1615,TOX27134,CC=CC(=O)CCCC,0.0,valid,CC=CC(=O)CCCC,CC=CC(=O)CCCC,__ACYCLIC__,0,,included_representative,0,M_83903eaeffd96d13,1615,TOX27134,1,0,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,0,M_55c65be637f995ac,1616,TOX27427,1,1,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,0,M_85d064da004680c6,1617,TOX27136,1,1,train
1618,TOX27425,CCCCc1ccc(O)cc1,1.0,valid,CCCCc1ccc(O)cc1,CCCCc1ccc(O)cc1,c1ccccc1,0,,included_representative,1,M_4d91638199b32172,1618,TOX27425,1,1,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,0,M_08970d2902d7e043,1619,TOX27130,1,1,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,1,M_86db8bc4ce27e1b5,1620,TOX27423,1,1,train
1621,TOX27132,CSCCCN=C=S,1.0,valid,CSCCCN=C=S,CSCCCN=C=S,__ACYCLIC__,0,,included_representative,1,M_56258877cbaf420f,1621,TOX27132,1,0,train
1622,TOX27133,CC1=NC(C)OC1C,0.0,valid,CC1=NC(C)OC1C,CC1=NC(C)OC1C,C1=NCOC1,0,,included_representative,0,M_8a3b4ee870ce9c92,1622,TOX27133,1,4,test
1627,TOX27138,CC(C)(C)c1ccccc1,0.0,valid,CC(C)(C)c1ccccc1,CC(C)(C)c1ccccc1,c1ccccc1,0,,included_representative,0,M_4fa275fa28063f38,1627,TOX27138,1,1,train
1628,TOX27139,O=C1CCCC=CCCCCCCCCCC1,1.0,valid,O=C1CCCC=CCCCCCCCCCC1,O=C1CCCC=CCCCCCCCCCC1,O=C1CCCC=CCCCCCCCCCC1,0,,included_representative,1,M_7a56874c1c878c84,1628,TOX27139,1,3,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,0,M_51925b72addd2a11,1629,TOX27428,1,1,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,0,M_d0ef30e1e017528c,1630;1778,TOX27429;TOX27137,2,2,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,0,M_7db0248d0f9f0abb,1631,TOX5427,1,0,train
1634,TOX5423,NCCNCCO,0.0,valid,NCCNCCO,NCCNCCO,__ACYCLIC__,0,,included_representative,0,M_3aee7c8e065e0424,1634,TOX5423,1,0,train
1635,TOX5422,N#CC(O)c1ccccc1,0.0,valid,N#CC(O)c1ccccc1,N#CC(O)c1ccccc1,c1ccccc1,0,,included_representative,0,M_1af753043374d08f,1635,TOX5422,1,1,train
1636,TOX5421,O=C(NO)c1ccccc1,0.0,valid,ON=C(O)c1ccccc1,ON=C(O)c1ccccc1,c1ccccc1,0,,included_representative,0,M_4c29486eeb9bbe7a,1636,TOX5421,1,1,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,1,M_4b3cf1ab930bfa38,1637,TOX5429,1,2,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,0,M_3549427f03052186,1638,TOX3735,1,3,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,0,M_c9d9e789f723c6a3,1639,TOX3734,1,0,train
1649,TOX9474,CCCCCCCCCOCC1CO1,0.0,valid,CCCCCCCCCOCC1CO1,CCCCCCCCCOCC1CO1,C1CO1,0,,included_representative,0,M_57a9b37f01f6d41e,1649,TOX9474,1,4,test
1652,TOX5768,N#CCc1ccccc1[N+](=O)[O-],0.0,valid,N#CCc1ccccc1[N+](=O)[O-],N#CCc1ccccc1[N+](=O)[O-],c1ccccc1,0,,included_representative,0,M_4fe12453e66c8b0c,1652,TOX5768,1,1,train
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,1,M_0a4d3fb899ffe0c7,1654,TOX5765,1,1,train
1655,TOX5761,Cc1ccc2ccccc2c1[N+](=O)[O-],0.0,valid,Cc1ccc2ccccc2c1[N+](=O)[O-],Cc1ccc2ccccc2c1[N+](=O)[O-],c1ccc2ccccc2c1,0,,included_representative,0,M_564c8f40df7b2514,1655,TOX5761,1,4,test
1656,TOX5763,O=[N+]([O-])c1ccccc1CCO,0.0,valid,O=[N+]([O-])c1ccccc1CCO,O=[N+]([O-])c1ccccc1CCO,c1ccccc1,0,,included_representative,0,M_692faa02518d1ca2,1656,TOX5763,1,1,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,0,M_d21ccf9a47b080d2,1657,TOX24433,1,4,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,1,M_8f83e6613a402c27,1658,TOX1421,1,4,test
1659,TOX1427,CCOC(N)=O,0.0,valid,CCOC(N)=O,CCOC(N)=O,__ACYCLIC__,0,,included_representative,0,M_a6ab82d0cc5a32e3,1659,TOX1427,1,0,train
1660,TOX1426,NC(N)=O,0.0,valid,NC(N)=O,NC(N)=O,__ACYCLIC__,0,,included_representative,0,M_574548e4efdd7bc6,1660;7765,TOX1426;TOX4726,2,0,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,0,M_21280c79611fbe8f,1661,TOX25812,1,4,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,0,M_b24478a8f1b2baad,1662,TOX1424,1,3,calibration
1663,TOX9218,CCc1ccc(Br)cc1,0.0,valid,CCc1ccc(Br)cc1,CCc1ccc(Br)cc1,c1ccccc1,0,,included_representative,0,M_08c0d7124fdb4c74,1663,TOX9218,1,1,train
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,0,M_2e9b5e03f3635975,1665,TOX9211,1,4,test
1667,TOX9217,CCCOCC(C)O,0.0,valid,CCCOCC(C)O,CCCOCC(C)O,__ACYCLIC__,0,,included_representative,0,M_b8330b3e108645a1,1667,TOX9217,1,0,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,0,M_39ab914cc0a28556,1668,TOX14365,1,4,test
1669,TOX24818,CCCCCCC(CO)CCCC,0.0,valid,CCCCCCC(CO)CCCC,CCCCCCC(CO)CCCC,__ACYCLIC__,0,,included_representative,0,M_fcf2d134d8397778,1669,TOX24818,1,0,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,0,M_3288933901a44e29,1671,TOX28518,1,4,test
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,0,M_bbea9e5a88467a4c,1673,TOX28516,1,3,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,0,M_f216e28c8dd6e36a,1674,TOX20657,1,4,test
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,0,M_0e52db1169c59364,1676,TOX28513,1,0,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,0,M_8fcf6fe90a2bbf8e,1677,TOX28512,1,4,test
1679,TOX24815,CCCCOC(=O)CCCCCCCC(=O)OCCCC,0.0,valid,CCCCOC(=O)CCCCCCCC(=O)OCCCC,CCCCOC(=O)CCCCCCCC(=O)OCCCC,__ACYCLIC__,0,,included_representative,0,M_23bee722df5cc321,1679,TOX24815,1,0,train
1680,TOX4442,C=CCBr,0.0,valid,C=CCBr,C=CCBr,__ACYCLIC__,0,,included_representative,0,M_788b48acd21caa6c,1680,TOX4442,1,0,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,0,M_957e5a6e99d8f791,1681,TOX25149,1,4,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,1,M_c5a12d6bae0f8952,1682,TOX17565,1,4,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,0,M_707ca5e263e5b559,1683,TOX25147,1,3,calibration
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,0,M_02c7e950e749bec2,1685,TOX25144,1,3,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,0,M_f86ca77274949574,1686,TOX25141,1,1,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,0,M_2868e135a319187a,1687,TOX25140,1,4,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,0,M_a4cb5bbdf4f68191,1688,TOX1121,1,1,train
1689,TOX4447,C=CCOC(=O)CCCCCCCC,0.0,valid,C=CCOC(=O)CCCCCCCC,C=CCOC(=O)CCCCCCCC,__ACYCLIC__,0,,included_representative,0,M_fac83a6b3dafd7c3,1689,TOX4447,1,0,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,0,M_483e1517a6a16979,1690,TOX18700,1,1,train
1691,TOX4448,C=CCSSCCC,0.0,valid,C=CCSSCCC,C=CCSSCCC,__ACYCLIC__,0,,included_representative,0,M_9cbc0a777a3b0677,1691,TOX4448,1,0,train
1692,TOX4449,C=CCNC(N)=S,0.0,valid,C=CCNC(N)=S,C=CCNC(N)=S,__ACYCLIC__,0,,included_representative,0,M_211f95cea2e19bc1,1692,TOX4449,1,0,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,1,M_a246a4023a5a39b2,1693,TOX7116,1,0,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,0,M_0e8825f5939303d8,1694,TOX7113,1,0,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,0,M_ee214ed010a8215f,1695,TOX3353,1,4,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,0,M_04c814d385e8f5cf,1696,TOX3352,1,2,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,0,M_12c1375f53c3be09,1697,TOX3350,1,4,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,0,M_c798c932f3391a4f,1698,TOX3356,1,4,test
1700,TOX24762,CCO[Si](CCC1CCC2OC2C1)(OCC)OCC,0.0,valid,CCO[Si](CCC1CCC2OC2C1)(OCC)OCC,CCO[Si](CCC1CCC2OC2C1)(OCC)OCC,C1CCC2OC2C1,0,,included_representative,0,M_3378699e668bb169,1700,TOX24762,1,4,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,0,M_8166f4be4adac52a,1701,TOX24763,1,1,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,0,M_f72fe0466d323d68,1702,TOX24764,1,1,train
1703,TOX24765,CC(=O)OCC=Cc1ccccc1,0.0,valid,CC(=O)OCC=Cc1ccccc1,CC(=O)OCC=Cc1ccccc1,c1ccccc1,0,,included_representative,0,M_530a9b6567722cb3,1703,TOX24765,1,1,train
1705,TOX1848,CCNc1cccc(C)c1,0.0,valid,CCNc1cccc(C)c1,CCNc1cccc(C)c1,c1ccccc1,0,,included_representative,0,M_fdd657f468b62315,1705,TOX1848,1,1,train
1706,TOX1847,c1ccc(Oc2ccccc2)cc1,0.0,valid,c1ccc(Oc2ccccc2)cc1,c1ccc(Oc2ccccc2)cc1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,0,M_9affd80d02f471ac,1706,TOX1847,1,2,train
1707,TOX1841,CNc1ccccc1,0.0,valid,CNc1ccccc1,CNc1ccccc1,c1ccccc1,0,,included_representative,0,M_28304968a08f1901,1707,TOX1841,1,1,train
1708,TOX1843,N#Cc1ccccn1,0.0,valid,N#Cc1ccccn1,N#Cc1ccccn1,c1ccncc1,0,,included_representative,0,M_ca0e9339a9856d50,1708,TOX1843,1,2,train
1709,TOX1842,ON=C1CCCCC1,0.0,valid,ON=C1CCCCC1,ON=C1CCCCC1,N=C1CCCCC1,0,,included_representative,0,M_7a919f83e41e0223,1709,TOX1842,1,2,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,0,M_3191fe467708de24,1710,TOX23938,1,3,calibration
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,1,M_6733de0b7b274b9f,1713,TOX18875,1,4,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,0,M_f4d302cf76c7803c,1714,TOX7388,1,0,train
1716,TOX15163,COc1ccc(OC)c(OC)c1,0.0,valid,COc1ccc(OC)c(OC)c1,COc1ccc(OC)c(OC)c1,c1ccccc1,0,,included_representative,0,M_75addf55402fdafa,1716,TOX15163,1,1,train
1718,TOX348,O=c1ccc2ccccc2o1,0.0,valid,O=c1ccc2ccccc2o1,O=c1ccc2ccccc2o1,O=c1ccc2ccccc2o1,0,,included_representative,0,M_b66459934f5276fb,1718,TOX348,1,4,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,0,M_93632dec19bbe969,1719,TOX349,1,1,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,1,M_c1ffa7419681dc60,1720,TOX342,1,0,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,0,M_93ef50d9f41ebe9f,1721,TOX21270,1,0,train
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,0,M_7f7100996382ab51,1723,TOX341,1,3,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,0,M_faabccf1b2f5958c,1724,TOX21275,1,0,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,0,M_b573dab2ad092d52,1725,TOX347,1,4,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,1,M_41efe640b5f5a539,1726,TOX344,1,4,test
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,0,M_7112f6cc549a2fd2,1728;6782,TOX29113;TOX29281,2,2,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,0,M_02148f544b43823d,1729,TOX29069,1,4,test
1730,TOX29064,Cc1nc2ccccc2s1,0.0,valid,Cc1nc2ccccc2s1,Cc1nc2ccccc2s1,c1ccc2scnc2c1,0,,included_representative,0,M_49ef9058def9738f,1730,TOX29064,1,4,test
1731,TOX29065,N#Cc1c2ccccc2cc2ccccc12,1.0,valid,N#Cc1c2ccccc2cc2ccccc12,N#Cc1c2ccccc2cc2ccccc12,c1ccc2cc3ccccc3cc2c1,0,,included_representative,1,M_628d05414bfc827c,1731,TOX29065,1,2,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,1,M_490e5f4efec0fd7c,1732,TOX29066,1,3,calibration
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,0,M_4f46a033f566bda8,1735;3326,TOX29063;TOX29107,2,4,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,0,M_12891ed8419e752c,1736,TOX25606,1,3,calibration
1737,TOX1653,CCCCC=O,0.0,valid,CCCCC=O,CCCCC=O,__ACYCLIC__,0,,included_representative,0,M_2a5ef43ae4f6d2d8,1737,TOX1653,1,0,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,0,M_07614ed4e74ed4d7,1738,TOX1654,1,0,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,0,M_e2461a2d3cbf545f,1739,TOX25601,1,1,train
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,0,M_e0beb5e306f1efef,1742,TOX25602,1,3,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,0,M_b12cd5c156c144a9,1743,TOX8666,1,1,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,0,M_4fa2869c9026c3c0,1744,TOX1657,1,1,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,0,M_7727f5df5ebcabd5,1745,TOX8663,1,1,train
1746,TOX24369,CN(C)c1ccncc1,0.0,valid,CN(C)c1ccncc1,CN(C)c1ccncc1,c1ccncc1,0,,included_representative,0,M_0ac602b352d94ca2,1746,TOX24369,1,2,train
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,0,M_5f96600328b8ed08,1749,TOX17626,1,4,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,0,M_4b047f5ab63d8bd8,1750,TOX814,1,3,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,0,M_26d8f95529372a09,1751,TOX5279,1,0,train
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,0,M_24cb9106eab3f949,1753,TOX27308,1,3,calibration
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,0,M_0ab3df9e5714e707,1755,TOX27306,1,4,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,0,M_77d71af416f8ed8a,1756,TOX27305,1,2,train
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,0,M_ad7a4584f4433773,1758,TOX27303,1,2,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,0,M_67d8cc040782f316,1759;3732,TOX541;TOX3775,2,3,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,0,M_1942b5abbe450569,1760,TOX20651,1,3,calibration
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,0,M_15c31742fe3978ca,1763,TOX20656,1,0,train
1764,TOX930,CN1CCC[C@H]1c1cccnc1,0.0,valid,CN1CCC[C@H]1c1cccnc1,CN1CCCC1c1cccnc1,c1cncc(C2CCCN2)c1,0,,included_representative,0,M_5b9b289468be02d1,1764,TOX930,1,4,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,0,M_62ca8f51b755e8af,1765,TOX543,1,2,train
1766,TOX1483,O=CCc1ccccc1,1.0,valid,O=CCc1ccccc1,O=CCc1ccccc1,c1ccccc1,0,,included_representative,1,M_cc84234a9370cb87,1766,TOX1483,1,1,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,0,M_5805eebd5f484d8b,1767,TOX26438,1,2,train
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,0,M_bdab7cf0137a02fd,1769,TOX26437,1,4,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,0,M_1e5a7d79baaad3a2,1770,TOX26434,1,2,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,0,M_f51862dda809fc0f,1771,TOX26435,1,3,calibration
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,0,M_130e233e15e9053e,1774,TOX26430,1,3,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,0,M_b6448bb14fdfaf1e,1775;6187;7300,TOX27426;TOX21413;TOX256,3,2,train
1776,TOX27135,Cc1ccccc1S,0.0,valid,Cc1ccccc1S,Cc1ccccc1S,c1ccccc1,0,,included_representative,0,M_1fefc03d55d2b1e4,1776,TOX27135,1,1,train
1777,TOX27424,O=C1CCCCC1C1CCCCC1,0.0,valid,O=C1CCCCC1C1CCCCC1,O=C1CCCCC1C1CCCCC1,O=C1CCCCC1C1CCCCC1,0,,included_representative,0,M_05cf013648643c14,1777,TOX27424,1,4,test
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,0,M_3914a495481a9705,1779,TOX27422,1,3,calibration
1781,TOX27420,COc1cc(CCC(C)=O)ccc1O,0.0,valid,COc1cc(CCC(C)=O)ccc1O,COc1cc(CCC(C)=O)ccc1O,c1ccccc1,0,,included_representative,0,M_48aa73f46affbaf8,1781,TOX27420,1,1,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,0,M_710d9f107aeadb86,1782;7132;7688,TOX26051;TOX3235;TOX3588,3,0,train
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,0,M_dc75ddbafea150f8,1784,TOX26054,1,1,train
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,0,M_c208adb38d658e40,1786,TOX1212,1,1,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,1,M_207b59325ad0a5d4,1787,TOX1214,1,4,test
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,0,M_8d90ea19ad50e57b,1789,TOX1217,1,2,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,1,M_fdb10e6b0c4171d1,1790,TOX1219,1,2,train
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,0,M_8ed7bbd0b2b70e68,1794,TOX26059,1,1,train
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,1,M_a9dc248f97ce6a2e,1796,TOX29084,1,4,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,0,M_12f339a528e2a7ce,1797,TOX7328,1,0,train
1799,TOX7322,O=C1CCCCCCCCCCC1,0.0,valid,O=C1CCCCCCCCCCC1,O=C1CCCCCCCCCCC1,O=C1CCCCCCCCCCC1,0,,included_representative,0,M_208c48ab7148e1f9,1799,TOX7322,1,2,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,1,M_3808e5e22b8bcc01,1800,TOX7323,1,3,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,1,M_45b4bf14191c6d24,1801;4918,TOX7320;TOX1834,2,1,train
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,0,M_3a800cc19c077657,1804,TOX21529,1,1,train
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,0,M_9ce7e75a18c00c67,1808,TOX24489,1,0,train
1809,TOX24488,N#CC1(N)CCCCC1,0.0,valid,N#CC1(N)CCCCC1,N#CC1(N)CCCCC1,C1CCCCC1,0,,included_representative,0,M_a77d55783384fab2,1809,TOX24488,1,3,calibration
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,0,M_9c9f4990fb725ba4,1811,TOX28651,1,4,test
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,0,M_40e22faac5b548be,1813,TOX28653,1,2,train
1814,TOX13649,COC(=O)CC#N,0.0,valid,COC(=O)CC#N,COC(=O)CC#N,__ACYCLIC__,0,,included_representative,0,M_48795d0088dff400,1814,TOX13649,1,0,train
1815,TOX24484,CC(C)CCCCCCN,0.0,valid,CC(C)CCCCCCN,CC(C)CCCCCCN,__ACYCLIC__,0,,included_representative,0,M_f62035e9acf8bdc1,1815,TOX24484,1,0,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,1,M_07c9e08f7341a7cc,1816,TOX28656,1,2,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,0,M_aed9f7b216168ca9,1817,TOX24486,1,0,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,1,M_213daa3a4fa798c0,1818,TOX17734,1,0,train
1819,TOX24375,C=CCOCC(O)CO,0.0,valid,C=CCOCC(O)CO,C=CCOCC(O)CO,__ACYCLIC__,0,,included_representative,0,M_1c38f13409497b08,1819,TOX24375,1,0,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,0,M_3634243250e1e93d,1820,TOX24374,1,1,train
1822,TOX24371,O=S(=O)(O)CCCN1CCOCC1,0.0,valid,O=S(=O)(O)CCCN1CCOCC1,O=S(=O)(O)CCCN1CCOCC1,C1COCCN1,0,,included_representative,0,M_3de85e8d5a43844e,1822,TOX24371,1,2,train
1823,TOX24370,CCCCNc1ccccc1,0.0,valid,CCCCNc1ccccc1,CCCCNc1ccccc1,c1ccccc1,0,,included_representative,0,M_e379644c641a0e7c,1823,TOX24370,1,1,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,0,M_5e4ae42e8e70ed9d,1824,TOX27935,1,1,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,1,M_8d3fb7dcc8e386d5,1825,TOX27936,1,4,test
1827,TOX17739,Oc1ccc(Nc2ccccc2)cc1,1.0,valid,Oc1ccc(Nc2ccccc2)cc1,Oc1ccc(Nc2ccccc2)cc1,c1ccc(Nc2ccccc2)cc1,0,,included_representative,1,M_9f4bd91f2acb0a65,1827,TOX17739,1,3,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,0,M_a539c05919d1806a,1828,TOX7386,1,0,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,1,M_f11819fab3e5818f,1829,TOX27932,1,4,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,0,M_3fa7d43dbcac2967,1830,TOX24378,1,0,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,1,M_1f2662862dfcd9df,1831,TOX6181,1,4,test
1832,TOX6183,CCCCN(CCCC)CCCC,0.0,valid,CCCCN(CCCC)CCCC,CCCCN(CCCC)CCCC,__ACYCLIC__,0,,included_representative,0,M_22fd91207eb3b567,1832,TOX6183,1,0,train
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,0,M_b8c2463d6327ac18,1835,TOX2748,1,2,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,0,M_e01289c2c6291866,1836,TOX2743,1,0,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,1,M_d079205caaca0f60,1837,TOX2742,1,4,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,0,M_7594d779a99c62a0,1838,TOX2741,1,1,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,0,M_ed213fb78b2c22f1,1839,TOX25685,1,4,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,0,M_2e7e6eaa11a4f564,1840,TOX25686,1,2,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,0,M_c7e4fb94f8ab3851,1841,TOX25687,1,2,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,0,M_e27940f29c08e1e2,1842,TOX25680,1,2,train
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,0,M_5bbbfd58b2079575,1844,TOX25682,1,2,train
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,0,M_b20276e411af4d8f,1847,TOX25688,1,4,test
1849,TOX647,O=Cc1ccco1,0.0,valid,O=Cc1ccco1,O=Cc1ccco1,c1ccoc1,0,,included_representative,0,M_4a5b4eb27d2e8402,1849,TOX647,1,3,calibration
1850,TOX646,c1ccoc1,0.0,valid,c1ccoc1,c1ccoc1,c1ccoc1,0,,included_representative,0,M_39d2b6272e06abef,1850,TOX646,1,3,calibration
1851,TOX5249,CCCCCCCCCCCCC1CO1,0.0,valid,CCCCCCCCCCCCC1CO1,CCCCCCCCCCCCC1CO1,C1CO1,0,,included_representative,0,M_92908f16380fb1ce,1851,TOX5249,1,4,test
1852,TOX3113,COc1ccccc1O,0.0,valid,COc1ccccc1O,COc1ccccc1O,c1ccccc1,0,,included_representative,0,M_f3096c440b010109,1852,TOX3113,1,1,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,0,M_843af64c298db2f5,1853,TOX2562,1,3,calibration
1854,TOX5240,C=CC1CO1,0.0,valid,C=CC1CO1,C=CC1CO1,C1CO1,0,,included_representative,0,M_e43d0924888ef401,1854,TOX5240,1,4,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,0,M_6135d2db8c68c182,1855,TOX2565,1,2,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,0,M_735ca12353622aec,1856,TOX648,1,3,calibration
1858,TOX5113,CC(C)CC(C)N,0.0,valid,CC(C)CC(C)N,CC(C)CC(C)N,__ACYCLIC__,0,,included_representative,0,M_394c7997eb141699,1858,TOX5113,1,0,train
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,0,M_5d06448bbf01407a,1860,TOX3166,1,4,test
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,0,M_4d6ca546e472f4d3,1862,TOX25429,1,3,calibration
1863,TOX12514,O=Cc1ccccc1C=O,1.0,valid,O=Cc1ccccc1C=O,O=Cc1ccccc1C=O,c1ccccc1,0,,included_representative,1,M_6131e6ef70a37771,1863,TOX12514,1,1,train
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,0,M_d9cebd1ea68e6505,1865,TOX12513,1,4,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,0,M_1e3de9f19ae16e20,1866,TOX6536,1,3,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,0,M_b9db286c1b2a639b,1867,TOX12511,1,2,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,0,M_c0933f9f782cfd11,1868,TOX25420,1,4,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,0,M_c336c3fdece9cc9a,1869,TOX25350,1,3,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,0,M_87267c06a7267df6,1870,TOX25351,1,3,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,0,M_01e2710d85cb685a,1871,TOX22436,1,4,test
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,0,M_11181948f9dbe54f,1873,TOX25354,1,2,train
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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,1,M_2eb8f970c92a8ee2,1881,TOX425,1,0,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,1,M_0c22f62d43080106,1882,TOX424,1,1,train
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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,1,M_1a88eba8c24ef854,1906,TOX27113,1,0,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,0,M_6e237f91e117d899,1907,TOX27446,1,4,test
1908,TOX27447,NNC(=O)OCc1ccccc1,0.0,valid,NNC(=O)OCc1ccccc1,NNC(=O)OCc1ccccc1,c1ccccc1,0,,included_representative,0,M_59f3d84c78d0d9bd,1908,TOX27447,1,1,train
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1911,TOX27443,COc1cc(C)cc(O)c1,0.0,valid,COc1cc(C)cc(O)c1,COc1cc(C)cc(O)c1,c1ccccc1,0,,included_representative,0,M_faa9d615bb706baa,1911,TOX27443,1,1,train
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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,0,M_5d8c76414b8faeff,1913,TOX8120,1,0,train
1914,TOX5403,CCCCCCOC(=O)c1ccccc1,0.0,valid,CCCCCCOC(=O)c1ccccc1,CCCCCCOC(=O)c1ccccc1,c1ccccc1,0,,included_representative,0,M_05ed83fdff0d853f,1914,TOX5403,1,1,train
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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,0,M_032856a2a8e6c7cf,1919,TOX5746,1,2,train
1921,TOX5744,O=[N+]([O-])c1ccccc1CCl,0.0,valid,O=[N+]([O-])c1ccccc1CCl,O=[N+]([O-])c1ccccc1CCl,c1ccccc1,0,,included_representative,0,M_48e4727077788d8c,1921,TOX5744,1,1,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,0,M_7a534621aef83432,1922,TOX5745,1,1,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,0,M_83e43640cfcc7dbf,1923,TOX5742,1,1,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,0,M_148eb23509c65d4d,1924,TOX5743,1,1,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,0,M_9c0eb8eba6b18cae,1925,TOX5740,1,1,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,0,M_2370db913b18aa01,1926,TOX5741,1,1,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,0,M_24d054586321f0e6,1927,TOX9182,1,0,train
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1929,TOX9186,Cc1nc(N)nc(N)n1,0.0,valid,Cc1nc(N)nc(N)n1,Cc1nc(N)nc(N)n1,c1ncncn1,0,,included_representative,0,M_44d39b6d3ea73ac7,1929,TOX9186,1,2,train
1930,TOX5749,O=[N+]([O-])c1ccccc1Nc1ccccc1,0.0,valid,O=[N+]([O-])c1ccccc1Nc1ccccc1,O=[N+]([O-])c1ccccc1Nc1ccccc1,c1ccc(Nc2ccccc2)cc1,0,,included_representative,0,M_c0db04e20a0b3cfb,1930,TOX5749,1,3,calibration
1931,TOX1596,CCCCCCCCCCCCCCCCC(=O)O,0.0,valid,CCCCCCCCCCCCCCCCC(=O)O,CCCCCCCCCCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,0,M_17108b25bc9ad0cb,1931,TOX1596,1,0,train
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,1,M_f94ced1943d4ee5e,1935,TOX18,1,4,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,0,M_6ca5c5054c3dfe0a,1936,TOX9233,1,3,calibration
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1938,TOX9231,CC(CO)CO,0.0,valid,CC(CO)CO,CC(CO)CO,__ACYCLIC__,0,,included_representative,0,M_f6a38d4300b49968,1938,TOX9231,1,0,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,0,M_cc5c37543bcabd9b,1939,TOX9236,1,0,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,0,M_ea39784829ccbf35,1940,TOX9237,1,0,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,0,M_4751f4ad5e979621,1941;6374,TOX9234;TOX27236,2,0,train
1942,TOX9235,C=CCCCCCCCCCCC,0.0,valid,C=CCCCCCCCCCCC,C=CCCCCCCCCCCC,__ACYCLIC__,0,,included_representative,0,M_e793a1d1614f7177,1942,TOX9235,1,0,train
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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,1,M_a6d4ca142da88c6f,1945,TOX20464,1,0,train
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,0,M_0e34a1ad074c9b84,1947,TOX28822,1,2,train
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,0,M_6595280928cc3efa,1949,TOX28536,1,4,test
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,0,M_db2e85d9a8c05c87,1951,TOX28826,1,2,train
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,0,M_f80dacd698738f37,1953,TOX28824,1,2,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,0,M_28d8f13fd716fe7b,1954;4658,TOX28829;TOX26063,2,2,train
1955,TOX28828,c1ccc(CN2CCNCC2)cc1,0.0,valid,c1ccc(CN2CCNCC2)cc1,c1ccc(CN2CCNCC2)cc1,c1ccc(CN2CCNCC2)cc1,0,,included_representative,0,M_fba8ed2fbe55b1a3,1955,TOX28828,1,3,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,0,M_36a5ea63b4434e0e,1956,TOX28539,1,2,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,0,M_9b4dba62176bea50,1957,TOX28538,1,2,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,0,M_a58cbddab1eba89d,1958,TOX25165,1,4,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,0,M_fff3f614174baea1,1959,TOX25164,1,2,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,0,M_7dbb27c7bd4d70b4,1960,TOX25167,1,2,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,0,M_0ce23c92eaec715b,1961,TOX25166,1,1,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,1,M_d77334497c94c3b2,1962,TOX25161,1,2,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,0,M_40c0011531401dc2,1963,TOX25160,1,4,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,0,M_7c3d7fb4d8485ec2,1964,TOX25163,1,4,test
1965,TOX25162,CCn1ccnc1CC1COc2ccccc2O1,0.0,valid,CCn1ccnc1CC1COc2ccccc2O1,CCn1ccnc1CC1COc2ccccc2O1,c1ccc2c(c1)OCC(Cc1ncc[nH]1)O2,0,,included_representative,0,M_2bc1237c7e1af8b2,1965,TOX25162,1,4,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,0,M_699efc6f5c590d77,1966,TOX25169,1,1,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,0,M_3e4b0c38c64a169f,1967,TOX25168,1,2,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,1,M_3b701962f33aed07,1968,TOX99,1,0,train
1969,TOX92,COc1ccccc1N,0.0,valid,COc1ccccc1N,COc1ccccc1N,c1ccccc1,0,,included_representative,0,M_294c481ac180e7a7,1969,TOX92,1,1,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,0,M_a82ffc75e025367b,1971,TOX97,1,1,train
1973,TOX95,O=C1c2ccccc2C(=O)c2ccccc21,1.0,valid,O=C1c2ccccc2C(=O)c2ccccc21,O=C1c2ccccc2C(=O)c2ccccc21,O=C1c2ccccc2C(=O)c2ccccc21,0,,included_representative,1,M_f0c6b09cfc7aa95a,1973,TOX95,1,4,test
1974,TOX94,Nc1ccccc1C(=O)O,0.0,valid,Nc1ccccc1C(=O)O,Nc1ccccc1C(=O)O,c1ccccc1,0,,included_representative,0,M_659443d97d7474a1,1974,TOX94,1,1,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,0,M_2b7bb0100b5e3864,1975;2259,TOX28799;TOX28800,2,3,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,0,M_d290530043b6f115,1976;1983,TOX28798;TOX28797,2,1,train
1977,TOX28791,CN[C@H](C)Cc1ccccc1,0.0,valid,CN[C@H](C)Cc1ccccc1,CNC(C)Cc1ccccc1,c1ccccc1,0,,included_representative,0,M_380e74a444818b80,1977;1978,TOX28791;TOX28790,2,1,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,0,M_ab247e8accb708af,1979;1980,TOX28793;TOX28792,2,1,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,0,M_606c2bcb02f9ae8b,1981,TOX28795,1,2,train
1982,TOX28794,CCN[C@@H](C)Cc1ccccc1,0.0,valid,CCN[C@@H](C)Cc1ccccc1,CCNC(C)Cc1ccccc1,c1ccccc1,0,,included_representative,0,M_696c45379e068e20,1982,TOX28794,1,1,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,0,M_4b742dde25e54b63,1984,TOX28796,1,3,calibration
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,0,M_7be9c41dc9dfd520,1986,TOX1156,1,0,train
1988,TOX1151,Oc1ccccc1-c1ccccc1,1.0,valid,Oc1ccccc1-c1ccccc1,Oc1ccccc1-c1ccccc1,c1ccc(-c2ccccc2)cc1,0,,included_representative,1,M_7b37e59d2eb1b43f,1988;7501,TOX1151;TOX20794,2,2,train
1991,TOX24511,CCCOC(=O)CCCCC(=O)OCCC,0.0,valid,CCCOC(=O)CCCCC(=O)OCCC,CCCOC(=O)CCCCC(=O)OCCC,__ACYCLIC__,0,,included_representative,0,M_1e5a364b6f2b5d01,1991,TOX24511,1,0,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,0,M_e678825414f631a2,1992,TOX1159,1,3,calibration
1996,TOX2171,CCCCCCCCCCN,0.0,valid,CCCCCCCCCCN,CCCCCCCCCCN,__ACYCLIC__,0,,included_representative,0,M_51a4f137b72f7728,1996,TOX2171,1,0,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,0,M_5c275659c22f20c0,1997,TOX2172,1,1,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,0,M_777ebdbf4c2477b0,1998,TOX2179,1,2,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,1,M_d9816eeec9695d9f,1999,TOX24514,1,1,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,0,M_7f5d32a02de5511e,2000,TOX3378,1,1,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,0,M_64a7e62844842322,2001,TOX24748,1,4,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,0,M_a2cf247e5befc591,2002,TOX24746,1,1,train
2003,TOX24747,CCCCNP(N)(N)=S,0.0,valid,CCCCNP(N)(N)=S,CCCCNP(N)(N)=S,__ACYCLIC__,0,,included_representative,0,M_2c566d2ca3e98c6b,2003,TOX24747,1,0,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,0,M_124d1e0bea5f4043,2004,TOX25790,1,4,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,0,M_5de504aeb753baee,2005,TOX3376,1,2,train
2006,TOX17696,CN/C=N/c1ccc(C)cc1C,0.0,valid,CN=CNc1ccc(C)cc1C,CN=CNc1ccc(C)cc1C,c1ccccc1,0,,included_representative,0,M_aebe9e87c871fc7e,2006,TOX17696,1,1,train
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,0,M_51fee10e4908647f,2008,TOX24740,1,0,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,0,M_08f0245bc571a35f,2009,TOX3372,1,2,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,1,M_475e3903a2751279,2010,TOX23915,1,2,train
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,0,M_132cda677c8e060c,2013,TOX18857,1,4,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,0,M_cee6f3875c6faf24,2014,TOX23919,1,0,train
2019,TOX360,c1ccc2sc(SNC3CCCCC3)nc2c1,1.0,valid,c1ccc2sc(SNC3CCCCC3)nc2c1,c1ccc2sc(SNC3CCCCC3)nc2c1,c1ccc2sc(SNC3CCCCC3)nc2c1,0,,included_representative,1,M_c5b7b4484930ebcc,2019,TOX360,1,3,calibration
2020,TOX3996,NC1CCCCC1,0.0,valid,NC1CCCCC1,NC1CCCCC1,C1CCCCC1,0,,included_representative,0,M_1ab5212917da36f9,2020,TOX3996,1,3,calibration
2021,TOX363,ON=C1CCCC1,0.0,valid,ON=C1CCCC1,ON=C1CCCC1,N=C1CCCC1,0,,included_representative,0,M_2443d4c47500099f,2021,TOX363,1,4,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,0,M_6f3f7017c7a1991b,2022;4807,TOX368;TOX26231,2,1,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,0,M_7e776aba88f9feac,2023,TOX369,1,4,test
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,0,M_43a172eb86e1bedd,2026,TOX21210,1,4,test
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,0,M_51f6249f44c20ae8,2028,TOX24811,1,1,train
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,1,M_622b510664ec34a5,2030,TOX24817,1,0,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,0,M_3647670acb2f50a6,2031,TOX26630,1,3,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,0,M_39da06a448962f28,2032,TOX26631,1,4,test
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,0,M_65caba6f47523de4,2034,TOX26633,1,4,test
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,0,M_ce0df2733d537c64,2037,TOX26189,1,3,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,0,M_5573ab9c5b3ad18a,2038,TOX26186,1,3,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,0,M_212639f0a410ca15,2039,TOX26187,1,2,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,0,M_8ebef310bbe3badb,2040,TOX26185,1,3,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,0,M_10bc300ad8b717c6,2041,TOX26182,1,4,test
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,0,M_91a5e526b76711fb,2045,TOX27325,1,3,calibration
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,1,M_80c70e919584ee44,2048,TOX27320,1,0,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,1,M_b2269c817c9d666f,2049,TOX27322,1,0,train
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,0,M_d5891aae6b75c9e0,2051,TOX20676,1,3,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,0,M_a0e43f12e502bece,2052,TOX20674,1,3,calibration
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,1,M_dfa122ea253d3e10,2054,TOX20672,1,3,calibration
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,0,M_50e87874e2e5f167,2058,TOX26455,1,3,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,1,M_728d17dbad40883b,2059,TOX26456,1,2,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,0,M_3c041adf9385c93d,2060,TOX26457,1,2,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,1,M_53605c70e122489b,2061,TOX26450,1,0,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,0,M_21cf8f6e97233230,2062,TOX26451,1,4,test
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,1,M_4e5edd80786e9fe6,2064,TOX26453,1,3,calibration
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,0,M_b3f63d8b184efaa7,2066,TOX26459,1,3,calibration
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,0,M_640e1867764f94ca,2068;6009;6010,TOX26989;TOX1418;TOX1419,3,2,train
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,0,M_b3ac181a2b45ca92,2070,TOX24365,1,0,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,0,M_5b0977b19baebd96,2071,TOX6900,1,0,train
2073,TOX7494,Cc1cccc(N)c1N,1.0,valid,Cc1cccc(N)c1N,Cc1cccc(N)c1N,c1ccccc1,0,,included_representative,1,M_674093f67164b568,2073,TOX7494,1,1,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,1,M_04a3a4caaccb8d22,2075,TOX21289,1,0,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,0,M_9a84393f9c3c418d,2076,TOX7498,1,1,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,0,M_2987a52aa268457e,2077,TOX24493,1,0,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,0,M_df7f1a1dc13f4a88,2078,TOX24490,1,4,test
2079,TOX24491,NC(=O)CN1CCCC1=O,0.0,valid,NC(=O)CN1CCCC1=O,NC(=O)CN1CCCC1=O,O=C1CCCN1,0,,included_representative,0,M_8ecfe81bb3289514,2079,TOX24491,1,4,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,1,M_f53363eb80370429,2080,TOX17728,1,4,test
2081,TOX27581,CCCCCOC(=O)CCCCC,0.0,valid,CCCCCOC(=O)CCCCC,CCCCCOC(=O)CCCCC,__ACYCLIC__,0,,included_representative,0,M_09463b00c9ab6605,2081,TOX27581,1,0,train
2082,TOX1238,Oc1cccc(O)c1,0.0,valid,Oc1cccc(O)c1,Oc1cccc(O)c1,c1ccccc1,0,,included_representative,0,M_39f5a9f6d46165b8,2082,TOX1238,1,1,train
2083,TOX27582,CCCCCCOC(=O)CC,0.0,valid,CCCCCCOC(=O)CC,CCCCCCOC(=O)CC,__ACYCLIC__,0,,included_representative,0,M_d8aa7f6e13ff0567,2083,TOX27582,1,0,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,0,M_d88befc026a97a25,2084,TOX27585,1,0,train
2085,TOX27584,CCCCCC(=O)OCCc1ccccc1,0.0,valid,CCCCCC(=O)OCCc1ccccc1,CCCCCC(=O)OCCc1ccccc1,c1ccccc1,0,,included_representative,0,M_90e49ff3fece819f,2085,TOX27584,1,1,train
2086,TOX27587,CC/C=C\CCCCCO,0.0,valid,CC/C=C\CCCCCO,CCC=CCCCCCO,__ACYCLIC__,0,,included_representative,0,M_c9250bbf658a8b19,2086,TOX27587,1,0,train
2087,TOX27589,CCCCCc1cccc(=O)o1,0.0,valid,CCCCCc1cccc(=O)o1,CCCCCc1cccc(=O)o1,O=c1cccco1,0,,included_representative,0,M_55206e7af6fba9d3,2087,TOX27589,1,4,test
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,0,M_a6e9a9cefd355803,2089,TOX1231,1,3,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,1,M_097bbc7967b3e9f8,2090,TOX1237,1,2,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,1,M_e8216e9af4fcda58,2091,TOX4602,1,0,train
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,0,M_ae033450cff0c7b0,2098,TOX28494,1,2,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,0,M_5aab6d83061484ed,2099,TOX28495,1,2,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,0,M_442d38d3a80ecd61,2100,TOX21987,1,4,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,0,M_4444331a0e86fc87,2101,TOX1097,1,2,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,0,M_9777cc86ffbb1e39,2102,TOX1094,1,2,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,0,M_4a8511150dc9d661,2106,TOX20583,1,2,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,1,M_a17b81ede93baf98,2107,TOX26133,1,3,calibration
2108,TOX24359,O=C1CCCCCCCCCCCCCCO1,0.0,valid,O=C1CCCCCCCCCCCCCCO1,O=C1CCCCCCCCCCCCCCO1,O=C1CCCCCCCCCCCCCCO1,0,,included_representative,0,M_82f254225ba4a615,2108,TOX24359,1,2,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,0,M_d323e3200180eb7a,2109,TOX28678,1,3,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,0,M_2dc7d223f33107b3,2110,TOX28679,1,4,test
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,0,M_3ab16016eeaee446,2112,TOX28677,1,2,train
2114,TOX24356,OCCNCc1ccccc1,0.0,valid,OCCNCc1ccccc1,OCCNCc1ccccc1,c1ccccc1,0,,included_representative,0,M_d1c96b6b2cf21ed2,2114,TOX24356,1,1,train
2117,TOX28670,ClCCN(CCCl)CCCl,0.0,valid,ClCCN(CCCl)CCCl,ClCCN(CCCl)CCCl,__ACYCLIC__,0,,included_representative,0,M_59e8afda7bfa5d9b,2117,TOX28670,1,0,train
2118,TOX24352,COC(=O)Cc1ccccc1,0.0,valid,COC(=O)Cc1ccccc1,COC(=O)Cc1ccccc1,c1ccccc1,0,,included_representative,0,M_d5faafe22a9b19ee,2118,TOX24352,1,1,train
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,0,M_32ba3bd7835496b0,2122;2385,TOX29306;TOX28477,2,4,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,0,M_b7b148aa39612639,2123;7313,TOX11460;TOX29132,2,4,test
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,1,M_ce1125d3f245f791,2127;3806,TOX27919;TOX27849,2,4,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,0,M_a4d1e2daf1abee81,2128,TOX26136,1,2,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,0,M_0a87ed0f45d376ef,2129,TOX29346,1,0,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,0,M_f72d6d635f46888a,2130,TOX2762,1,2,train
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,1,M_d709b6155b808e6a,2133,TOX3492,1,4,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,0,M_4af48cc4a79d6744,2134,TOX3495,1,2,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,0,M_2a93de48199e074f,2135,TOX24227,1,4,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,0,M_21e2c1f7adecc533,2136,TOX3497,1,4,test
2137,TOX6472,O=C(Cl)CCl,0.0,valid,O=C(Cl)CCl,O=C(Cl)CCl,__ACYCLIC__,0,,included_representative,0,M_876f4239f3346332,2137,TOX6472,1,0,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,0,M_9b5e6b3ae5dd9433,2138,TOX2544,1,4,test
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,1,M_b70eb2d722dcb004,2140,TOX2541,1,2,train
2142,TOX2543,CC(=O)Nc1ccccc1,0.0,valid,CC(=O)Nc1ccccc1,CC(=O)Nc1ccccc1,c1ccccc1,0,,included_representative,0,M_e9d92b28db6a4f52,2142,TOX2543,1,1,train
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,1,M_56b4de996c3fc499,2145,TOX621,1,4,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,0,M_ec52f7ec450fb953,2146,TOX620,1,1,train
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,0,M_76048ebb4ddb3955,2148,TOX625,1,4,test
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,0,M_9594d6554481ae70,2150,TOX627,1,3,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,0,M_8f72fce1b673a21c,2151,TOX3054,1,2,train
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,0,M_43e974b8d0c43e6d,2153,TOX628,1,1,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,0,M_a509ededeedfd496,2154,TOX12578,1,0,train
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,1,M_65a56f4d26ed4174,2158,TOX12573,1,4,test
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,1,M_a3014eeaa35f1b63,2160,TOX25409,1,3,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,0,M_cec2d376bac47f85,2161,TOX6512,1,1,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,0,M_96f7a1e14f4dea9d,2162;6041,TOX6513;TOX21220,2,3,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,0,M_0709fc0891b60665,2163,TOX25405,1,2,train
2164,TOX6516,O=C1OC(=O)C2CC=CCC12,0.0,valid,Oc1oc(O)c2c1CC=CC2,Oc1oc(O)c2c1CC=CC2,C1=CCc2cocc2C1,0,,included_representative,0,M_d50f62accfe5d679,2164,TOX6516,1,2,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,0,M_755cd7d31d8401b9,2165;4739,TOX6514;TOX7358,2,4,test
2166,TOX6515,O=C1OC(=O)C2CCCCC12,0.0,valid,Oc1oc(O)c2c1CCCC2,Oc1oc(O)c2c1CCCC2,c1occ2c1CCCC2,0,,included_representative,0,M_08e8f596f2959182,2166,TOX6515,1,3,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,0,M_1caa81aeacbae5d1,2167,TOX14669,1,4,test
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,0,M_50f1e031be1d17ce,2169,TOX14664,1,4,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,0,M_a3ce4e25bf440901,2170,TOX14665,1,4,test
2171,TOX199,CCBr,0.0,valid,CCBr,CCBr,__ACYCLIC__,0,,included_representative,0,M_038fe59d5ce46a63,2171,TOX199,1,0,train
2172,TOX198,ClC(Cl)Br,0.0,valid,ClC(Cl)Br,ClC(Cl)Br,__ACYCLIC__,0,,included_representative,0,M_1b6f83d9244dc12c,2172,TOX198,1,0,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,1,M_77d255b22c139f5f,2173,TOX193,1,1,train
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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,0,M_33a31b875fe5ecd0,2238,TOX26846,1,3,calibration
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2247,TOX20111,CCCC(=O)OCC,0.0,valid,CCCC(=O)OCC,CCCC(=O)OCC,__ACYCLIC__,0,,included_representative,0,M_07d961449d7fd570,2247,TOX20111,1,0,train
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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,0,M_b5fef10ea77c7986,2260,TOX28803,1,4,test
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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,0,M_cd89f9e43020b808,2268,TOX1396,1,4,test
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2270,TOX1390,ClCC(Cl)CCl,0.0,valid,ClCC(Cl)CCl,ClCC(Cl)CCl,__ACYCLIC__,0,,included_representative,0,M_495fad66f5d4eea2,2270,TOX1390,1,0,train
2271,TOX1393,OCCOCCOCCO,0.0,valid,OCCOCCOCCO,OCCOCCOCCO,__ACYCLIC__,0,,included_representative,0,M_c43d9e1f426f4185,2271,TOX1393,1,0,train
2272,TOX1392,OCCN(CCO)CCO,0.0,valid,OCCN(CCO)CCO,OCCN(CCO)CCO,__ACYCLIC__,0,,included_representative,0,M_5d71750266b584c4,2272,TOX1392,1,0,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,0,M_5bd27d1fd63ed191,2273,TOX5486,1,1,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,0,M_fa0f086c063b22fc,2274,TOX1398,1,1,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,1,M_255d2a14dd831fe2,2275,TOX14497,1,0,train
2276,TOX14490,N#CN,0.0,valid,N#CN,N#CN,__ACYCLIC__,0,,included_representative,0,M_331c34ee8d1490b8,2276,TOX14490,1,0,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,1,M_a4a088bdee8aab57,2277,TOX12523,1,2,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,1,M_326894b0597c5ee0,2278,TOX1170,1,3,calibration
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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,0,M_bedb1941cf2cdb09,2334,TOX26610,1,4,test
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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,0,M_c524ceb2bd4e9226,2346,TOX24938,1,0,train
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,0,M_a84856b66b73feae,2348,TOX26479,1,4,test
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,0,M_6489eb6a7cf572a9,2351,TOX26471,1,2,train
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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,0,M_52297c751b6d1264,2375,TOX28720,1,1,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,1,M_7802e211dc87cc27,2376,TOX20619,1,4,test
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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,0,M_7ca334127de35d7a,2378,TOX20617,1,4,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,1,M_bb0df04ce91e14af,2379,TOX20611,1,0,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,0,M_59d6873dc017d1e5,2380,TOX27197,1,3,calibration
2382,TOX28473,O=Cc1c2ccccc2c(Cl)c2ccccc12,1.0,valid,O=Cc1c2ccccc2c(Cl)c2ccccc12,O=Cc1c2ccccc2c(Cl)c2ccccc12,c1ccc2cc3ccccc3cc2c1,0,,included_representative,1,M_235feb86018f431b,2382,TOX28473,1,2,train
2383,TOX28474,CCCCCBr,0.0,valid,CCCCCBr,CCCCCBr,__ACYCLIC__,0,,included_representative,0,M_35d0f3ac70ee196c,2383,TOX28474,1,0,train
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,0,M_23f1a08e9c65df84,2387,TOX24112,1,3,calibration
2388,TOX27709,CC1CCC(=O)C1=O,0.0,valid,CC1CCC(=O)C1=O,CC1CCC(=O)C1=O,O=C1CCCC1=O,0,,included_representative,0,M_628eb320ce6eb67d,2388,TOX27709,1,3,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,0,M_52375269fdee09b6,2389,TOX28726,1,2,train
2390,TOX27703,O=C1CCCCCCCCCCOCCCCO1,0.0,valid,O=C1CCCCCCCCCCOCCCCO1,O=C1CCCCCCCCCCOCCCCO1,O=C1CCCCCCCCCCOCCCCO1,0,,included_representative,0,M_a36a3dd4f68791cc,2390,TOX27703,1,3,calibration
2391,TOX27702,CSSc1ccoc1C,0.0,valid,CSSc1ccoc1C,CSSc1ccoc1C,c1ccoc1,0,,included_representative,0,M_164b30841335ab3f,2391,TOX27702,1,3,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,0,M_5db9514fe2d50ee1,2392,TOX27701,1,4,test
2393,TOX27700,CCCc1ccccc1O,1.0,valid,CCCc1ccccc1O,CCCc1ccccc1O,c1ccccc1,0,,included_representative,1,M_9a6be70973cca7f0,2393,TOX27700,1,1,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,0,M_e60f5a33b55f0472,2394,TOX27706,1,1,train
2395,TOX27704,CCCC1CCOC(C)S1,0.0,valid,CCCC1CCOC(C)S1,CCCC1CCOC(C)S1,C1COCSC1,0,,included_representative,0,M_281462506c3c5836,2395,TOX27704,1,4,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,1,M_6e8c4fc66324e8f4,2396,TOX28614,1,3,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,0,M_7b0c482549272793,2397,TOX28615,1,2,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,0,M_dcc3a7d2638a4d67,2398,TOX28616,1,2,train
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,1,M_5af56bfadb6aea4c,2400,TOX28610,1,0,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,0,M_bb6204221e9f8060,2401,TOX28611,1,4,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,0,M_77943cf48c31abd3,2402,TOX28612,1,2,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,0,M_2f41402a1b5b4c1b,2403,TOX28613,1,4,test
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,0,M_e071a409f1e35916,2405,TOX28619,1,1,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,0,M_b8f55433bd191e49,2406,TOX2707,1,2,train
2408,TOX1615,CS(=O)(=O)Cl,0.0,valid,CS(=O)(=O)Cl,CS(=O)(=O)Cl,__ACYCLIC__,0,,included_representative,0,M_38b53e04571b485e,2408,TOX1615,1,0,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,0,M_12ff41f3abe227d4,2409,TOX1617,1,1,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,0,M_8a526f99e22451c6,2410,TOX1610,1,1,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,0,M_77120d4f215b3f6a,2411,TOX1618,1,1,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,0,M_7ab98b21d7768767,2412,TOX25640,1,1,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,0,M_30550f96da81d2f5,2413,TOX25642,1,4,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,1,M_8bc30c8c9623a00e,2414,TOX25645,1,2,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,0,M_9ddbb6ff651bae7f,2415,TOX6499,1,2,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,0,M_2f1356be5426aec0,2416,TOX25647,1,2,train
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,0,M_0859a6745b8c731a,2418,TOX6496,1,3,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,1,M_1b374cc7757f91c0,2419,TOX6494,1,0,train
2420,TOX5286,COCCOC,0.0,valid,COCCOC,COCCOC,__ACYCLIC__,0,,included_representative,0,M_ffa88e79e5e17aaa,2420,TOX5286,1,0,train
2421,TOX5285,CCOCCOCC,0.0,valid,CCOCCOCC,CCOCCOCC,__ACYCLIC__,0,,included_representative,0,M_5f95b6cf2f6ff4eb,2421,TOX5285,1,0,train
2422,TOX978,O=[N+]([O-])c1cccc2ccccc12,1.0,valid,O=[N+]([O-])c1cccc2ccccc12,O=[N+]([O-])c1cccc2ccccc12,c1ccc2ccccc2c1,0,,included_representative,1,M_4f5de104cbabf11f,2422,TOX978,1,4,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,0,M_359db12950fbcf4b,2423,TOX13179,1,0,train
2426,TOX977,C[N+](=O)[O-],0.0,valid,C[N+](=O)[O-],C[N+](=O)[O-],__ACYCLIC__,0,,included_representative,0,M_9dd6477011e170df,2426,TOX977,1,0,train
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,1,M_36fa2eafae00eae0,2429,TOX970,1,2,train
2430,TOX605,CCCCC(CC)CO,0.0,valid,CCCCC(CC)CO,CCCCC(CC)CO,__ACYCLIC__,0,,included_representative,0,M_69116bef4645b8d6,2430,TOX605,1,0,train
2431,TOX604,C1CC2OC2CC1C1CO1,0.0,valid,C1CC2OC2CC1C1CO1,C1CC2OC2CC1C1CO1,C1CC2OC2CC1C1CO1,0,,included_representative,0,M_59fcb8a7c5582560,2431,TOX604,1,3,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,0,M_5ca0a5f4708a2d24,2432,TOX12552,1,3,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,1,M_32faf6e988603ffa,2433,TOX12553,1,4,test
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,0,M_25ade5f742e0f5b0,2436,TOX12556,1,4,test
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,1,M_8c6ec5f1da4ce648,2440;6449,TOX12559;TOX3997,2,2,train
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,0,M_e216d534ae09d475,2442,TOX25465,1,3,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,0,M_201be81635ba3c5e,2443,TOX25466,1,3,calibration
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,0,M_263baed18128a500,2445,TOX25460,1,4,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,0,M_835b43f302422d76,2446,TOX25461,1,1,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,1,M_7dbbe26775fdf132,2447,TOX25462,1,3,calibration
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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,0,M_feeaaaa2cd809c3e,2467,TOX3612,1,3,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,0,M_58db0c299e1b154d,2468,TOX3613,1,3,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,0,M_d9bbd88a32ae5d8d,2469,TOX3611,1,4,test
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2472,TOX4395,CC(=O)OC(C)=O,0.0,valid,CC(=O)OC(C)=O,CC(=O)OC(C)=O,__ACYCLIC__,0,,included_representative,0,M_b497de807147abcc,2472,TOX4395,1,0,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,0,M_a87ed5c2aa28ed23,2473,TOX4392,1,1,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,0,M_ec50dc47a6095637,2474,TOX4399,1,0,train
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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,0,M_51d53b5ed57692b3,2480,TOX26285,1,2,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,1,M_75ccce3bf8269a82,2481,TOX26284,1,2,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,0,M_441d1507fd26524f,2482,TOX26287,1,2,train
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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,0,M_c012ba313852d009,2485,TOX26280,1,3,calibration
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,0,M_e2edf278e99f4a66,2487,TOX26282,1,2,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,1,M_15a52ab23f9d0350,2488,TOX26289,1,2,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,0,M_32c48ffc5c788a2a,2489,TOX26288,1,3,calibration
2490,TOX5447,ICCc1ccccc1,0.0,valid,ICCc1ccccc1,ICCc1ccccc1,c1ccccc1,0,,included_representative,0,M_411727fab1a1f4fc,2490,TOX5447,1,1,train
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2493,TOX6935,CCCCCCCCCCCCCCCCCCO,0.0,valid,CCCCCCCCCCCCCCCCCCO,CCCCCCCCCCCCCCCCCCO,__ACYCLIC__,0,,included_representative,0,M_b4e816ad97e6757a,2493,TOX6935,1,0,train
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,0,M_fec4c9b49f4765bf,2496,TOX24689,1,1,train
2497,TOX9149,CCCCCCCCCCCCCCCC(=O)OC,0.0,valid,CCCCCCCCCCCCCCCC(=O)OC,CCCCCCCCCCCCCCCC(=O)OC,__ACYCLIC__,0,,included_representative,0,M_8c1d68aa724f0e03,2497,TOX9149,1,0,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,0,M_61dfc3dbd78e8910,2498,TOX9145,1,0,train
2499,TOX9146,CN1CCOCC1,0.0,valid,CN1CCOCC1,CN1CCOCC1,C1COCCN1,0,,included_representative,0,M_21a5e7cbdf82178c,2499,TOX9146,1,2,train
2500,TOX9143,CCCC(C)C,0.0,valid,CCCC(C)C,CCCC(C)C,__ACYCLIC__,0,,included_representative,0,M_0d65ca26ef2742a2,2500,TOX9143,1,0,train
2502,TOX14042,CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC,1.0,valid,CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC,CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC,__ACYCLIC__,0,,included_representative,1,M_286e7f5a3b95a2ac,2502,TOX14042,1,0,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,0,M_960304790e2ff801,2503,TOX11566,1,3,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,0,M_1ebb7c541b659019,2504,TOX26861,1,3,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,0,M_2da8e9fee2b318e1,2505,TOX26863,1,4,test
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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,0,M_f65aad502759a5eb,2510,TOX26866,1,3,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,0,M_7686082b4af04378,2511,TOX26869,1,0,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,0,M_261fb8a0ae76f0b9,2512,TOX26868,1,1,train
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,0,M_30a1ece6ade3a1b9,2515,TOX22157,1,1,train
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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,0,M_3bc75feb1a563f2f,2517,TOX3729,1,1,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,0,M_17feb51b8c4319d8,2518;2976,TOX20130;TOX25608,2,3,calibration
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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,1,M_5d461062e9dc7c07,2521,TOX14303,1,2,train
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,0,M_97445a41da98280e,2523,TOX28868,1,4,test
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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,0,M_fa4d2fcff5f03b3b,2526,TOX28864,1,2,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,0,M_67c7023ec5d70113,2527,TOX28863,1,3,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,0,M_2a7890d297520dce,2528,TOX28861,1,2,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,0,M_ea986e1a52aa3c43,2529,TOX28860,1,2,train
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,0,M_caafd6ba967acba7,2531;6179,TOX1378;TOX14924,2,0,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,0,M_e06eb8f41382c7cb,2532,TOX1377,1,0,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,0,M_31d002540da748dc,2533,TOX1375,1,0,train
2534,TOX1374,BrC(Br)Br,0.0,valid,BrC(Br)Br,BrC(Br)Br,__ACYCLIC__,0,,included_representative,0,M_d2d603908bf8f79f,2534,TOX1374,1,0,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,0,M_4b2ffeaa43dc1d8e,2535,TOX1373,1,4,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,1,M_dabac680e3c3e0bc,2536,TOX1372,1,2,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,0,M_8dd2a5329838e22e,2537,TOX1371,1,4,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,1,M_0f23f54d08d17636,2538;7812,TOX17539;TOX560,2,3,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,1,M_8e2f524edad6afc4,2539,TOX4479,1,1,train
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,1,M_4fc57077fcdbee2e,2542,TOX4471,1,1,train
2543,TOX4470,Nc1nc2c(Cl)cccc2s1,1.0,valid,Nc1nc2c(Cl)cccc2s1,Nc1nc2c(Cl)cccc2s1,c1ccc2scnc2c1,0,,included_representative,1,M_7ec810bcd8db137c,2543,TOX4470,1,4,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,0,M_5269648ef806c92a,2544,TOX1117,1,2,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,0,M_6c1443c8d080bfb7,2545,TOX1116,1,1,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,0,M_5af6c19dfe3e259d,2546,TOX4474,1,1,train
2547,TOX2138,CC/C=C/CCO,0.0,valid,CC/C=C/CCO,CCC=CCCO,__ACYCLIC__,0,,included_representative,0,M_ed25ce7e6da3c1de,2547;2551,TOX2138;TOX2137,2,0,train
2548,TOX2130,O=Cc1ccc(Cl)cc1Cl,0.0,valid,O=Cc1ccc(Cl)cc1Cl,O=Cc1ccc(Cl)cc1Cl,c1ccccc1,0,,included_representative,0,M_e3f27c013fafc791,2548,TOX2130,1,1,train
2549,TOX2131,c1ccc(SSc2ccccc2)cc1,0.0,valid,c1ccc(SSc2ccccc2)cc1,c1ccc(SSc2ccccc2)cc1,c1ccc(SSc2ccccc2)cc1,0,,included_representative,0,M_2c72ff7c0cd6f670,2549,TOX2131,1,2,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,0,M_5745d329876f24d0,2550,TOX2133,1,1,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,0,M_752cf7f7265a5684,2552,TOX13096,1,3,calibration
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,0,M_dff88ef3fea36d74,2554,TOX3846,1,0,train
2555,TOX3845,C1=Cc2cccc3cccc1c23,0.0,valid,C1=Cc2cccc3cccc1c23,C1=Cc2cccc3cccc1c23,C1=Cc2cccc3cccc1c23,0,,included_representative,0,M_3d75652aa444d947,2555,TOX3845,1,4,test
2556,TOX24702,ON(Cc1ccccc1)Cc1ccccc1,0.0,valid,ON(Cc1ccccc1)Cc1ccccc1,ON(Cc1ccccc1)Cc1ccccc1,c1ccc(CNCc2ccccc2)cc1,0,,included_representative,0,M_392ec089ea262bcf,2556,TOX24702,1,3,calibration
2557,TOX24703,N#Cc1ccc(Cl)cc1,0.0,valid,N#Cc1ccc(Cl)cc1,N#Cc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,0,M_503372df2622b0e7,2557,TOX24703,1,1,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,0,M_3f996376dd73f8ba,2558,TOX24252,1,0,train
2559,TOX24701,COC(=O)c1ccccc1Cl,0.0,valid,COC(=O)c1ccccc1Cl,COC(=O)c1ccccc1Cl,c1ccccc1,0,,included_representative,0,M_6796278be08a4008,2559,TOX24701,1,1,train
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,1,M_5adfe035ea6094c6,2562,TOX23952,1,0,train
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,0,M_f1894dc95a510927,2567,TOX13326,1,0,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,0,M_1d03828e7a747587,2568,TOX18810,1,0,train
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,0,M_34cefc25b1c91839,2573,TOX3265,1,3,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,0,M_177a6fbf961102e7,2575,TOX3261,1,0,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,0,M_77bc7d526024a22e,2576,TOX3260,1,2,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,0,M_d849ad86f5427e0f,2577,TOX3269,1,4,test
2578,TOX156,N#CSCc1ccccc1,0.0,valid,N#CSCc1ccccc1,N#CSCc1ccccc1,c1ccccc1,0,,included_representative,0,M_6c3ab219e6710605,2578,TOX156,1,1,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,0,M_214a3bd6230d1f30,2579,TOX13401,1,2,train
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,0,M_5e34fd85e119e4a3,2584,TOX2877,1,4,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,0,M_9ef7f1a4d22c6f86,2585,TOX4890,1,1,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,0,M_abfcbecbb5c031f4,2586,TOX6729,1,0,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,0,M_f4c0d45892f48efe,2587;2591,TOX6728;TOX6727,2,0,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,1,M_be84e9d409557201,2588,TOX5091,1,2,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,0,M_63b31de0cfdeb10a,2589,TOX6725,1,0,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,1,M_6c4805b6e0acc44d,2593,TOX15491,1,0,train
2594,TOX29378,CCCCON=O,0.0,valid,CCCCON=O,CCCCON=O,__ACYCLIC__,0,,included_representative,0,M_88cce189c3e069cb,2594,TOX29378,1,0,train
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,0,M_a30967897ae96f1a,2596,TOX26678,1,2,train
2598,TOX29371,C1CS1,0.0,valid,C1CS1,C1CS1,C1CS1,0,,included_representative,0,M_448a7831d7c3570a,2598,TOX29371,1,4,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,0,M_99ebf5718e52240d,2599,TOX29372,1,2,train
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,0,M_0b4e08858c713951,2601,TOX26670,1,3,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,0,M_6ece6cfff6e84a28,2602,TOX29375,1,1,train
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,0,M_0183286e2e726f81,2604,TOX26673,1,4,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,1,M_84222bbd1bb40907,2605,TOX4270,1,3,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,0,M_52a75ffda842da36,2606,TOX4272,1,2,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,0,M_422b371b3d197765,2607,TOX4274,1,1,train
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,1,M_c3556577a1bc6b58,2609,TOX20965,1,4,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,0,M_9403fe3032cddbf8,2610,TOX26490,1,1,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,0,M_ec1d02beab3677cf,2611,TOX26491,1,4,test
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,0,M_f7aa8842c6738fb0,2614,TOX26495,1,3,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,1,M_2be31c9980d057fb,2615,TOX26497,1,4,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,0,M_f056e4577bfee528,2616,TOX26498,1,3,calibration
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,1,M_3ab5bc5d64137b79,2619,TOX10777,1,4,test
2620,TOX27126,CCOC(=O)c1ccccc1OC,0.0,valid,CCOC(=O)c1ccccc1OC,CCOC(=O)c1ccccc1OC,c1ccccc1,0,,included_representative,0,M_bff51b8caba739b3,2620,TOX27126,1,1,train
2621,TOX27124,CCCCCCCOC(C)=O,0.0,valid,CCCCCCCOC(C)=O,CCCCCCCOC(C)=O,__ACYCLIC__,0,,included_representative,0,M_d239c03806a385bb,2621,TOX27124,1,0,train
2624,TOX4640,Brc1ccc(-c2ccccc2)cc1,0.0,valid,Brc1ccc(-c2ccccc2)cc1,Brc1ccc(-c2ccccc2)cc1,c1ccc(-c2ccccc2)cc1,0,,included_representative,0,M_a5d3fb51f1b53cf2,2624,TOX4640,1,2,train
2625,TOX4641,OCC(CBr)(CBr)CBr,0.0,valid,OCC(CBr)(CBr)CBr,OCC(CBr)(CBr)CBr,__ACYCLIC__,0,,included_representative,0,M_1e457c79c8dbfd77,2625,TOX4641,1,0,train
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,0,M_2607ffab05a74a7a,2627,TOX4644,1,0,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,1,M_6a36e26c4a35e628,2628,TOX4646,1,1,train
2630,TOX29323,CC[n+]1ccccc1,0.0,valid,CC[n+]1ccccc1,CC[n+]1ccccc1,c1cc[nH+]cc1,0,,included_representative,0,M_d146b0b0fcce1a0a,2630;7319,TOX29323;TOX29135,2,2,train
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,0,M_a12c83b0c8ca07f8,2635;3767,TOX29097;TOX29325,2,2,train
2640,TOX29096,OCCCCCCCl,0.0,valid,OCCCCCCCl,OCCCCCCCl,__ACYCLIC__,0,,included_representative,0,M_90b2f8cb22ae68f8,2640,TOX29096,1,0,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,0,M_87d0c62cce205f55,2641,TOX21619,1,3,calibration
2643,TOX20635,c1ccc(-c2ccccn2)nc1,0.0,valid,c1ccc(-c2ccccn2)nc1,c1ccc(-c2ccccn2)nc1,c1ccc(-c2ccccn2)nc1,0,,included_representative,0,M_d1c762ad73b514e9,2643,TOX20635,1,2,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,0,M_03100de6d731a329,2644,TOX21613,1,3,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,0,M_5b4113b6d7ccd721,2645,TOX21611,1,3,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,0,M_1996bd2159b6bf9f,2646,TOX21610,1,0,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,1,M_cb17cb07af09b213,2647,TOX21617,1,1,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,0,M_cc8f1d4f4224bb98,2648,TOX21615,1,2,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,0,M_8cd04f1814820c3a,2649,TOX24137,1,3,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,0,M_61228d3f0429e8d3,2650,TOX24131,1,2,train
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,0,M_b39b517a452b8b20,2652,TOX24132,1,2,train
2653,TOX27725,c1ccc2c(c1)sc1ccccc12,0.0,valid,c1ccc2c(c1)sc1ccccc12,c1ccc2c(c1)sc1ccccc12,c1ccc2c(c1)sc1ccccc12,0,,included_representative,0,M_1c7e867465496ea2,2653,TOX27725,1,3,calibration
2654,TOX27729,Oc1ccccc1F,0.0,valid,Oc1ccccc1F,Oc1ccccc1F,c1ccccc1,0,,included_representative,0,M_ed40b30eba977fcc,2654,TOX27729,1,1,train
2655,TOX27728,Fc1ccccc1-c1ccccc1,0.0,valid,Fc1ccccc1-c1ccccc1,Fc1ccccc1-c1ccccc1,c1ccc(-c2ccccc2)cc1,0,,included_representative,0,M_87bd162088919811,2655,TOX27728,1,2,train
2656,TOX5431,Oc1cccc(Nc2ccccc2)c1,1.0,valid,Oc1cccc(Nc2ccccc2)c1,Oc1cccc(Nc2ccccc2)c1,c1ccc(Nc2ccccc2)cc1,0,,included_representative,1,M_378c7ee32027c829,2656,TOX5431,1,3,calibration
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,0,M_eb5779912f82b1fe,2658,TOX1584,1,0,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,0,M_187e3395a14e794a,2659,TOX1585,1,0,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,0,M_3eb13d0fd342fc5a,2660,TOX1586,1,0,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,0,M_e61f68b5b5369df4,2661,TOX1581,1,0,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,0,M_5a3f30e5695955af,2662,TOX1583,1,0,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,0,M_d0049ec9e66366a9,2663,TOX9353,1,3,calibration
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,0,M_0f62717144386598,2665,TOX9607,1,0,train
2666,TOX9606,CC(C)=CC=O,0.0,valid,CC(C)=CC=O,CC(C)=CC=O,__ACYCLIC__,0,,included_representative,0,M_5da894edceace072,2666,TOX9606,1,0,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,0,M_ffe375fec19659d0,2667,TOX6125,1,0,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,0,M_2cde61c599272827,2668,TOX6124,1,1,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,0,M_ebf32f03310db85a,2669,TOX6122,1,0,train
2671,TOX5117,CSSC,0.0,valid,CSSC,CSSC,__ACYCLIC__,0,,included_representative,0,M_7d8cb779f81792cb,2671,TOX5117,1,0,train
2672,TOX5863,CCOc1ccccc1N,0.0,valid,CCOc1ccccc1N,CCOc1ccccc1N,c1ccccc1,0,,included_representative,0,M_250d4b366fa987c2,2672,TOX5863,1,1,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,0,M_35b09c3c6778a854,2673,TOX2727,1,4,test
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,1,M_9b15889ecdeace63,2675,TOX2721,1,3,calibration
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,1,M_3931af9991d2300d,2678,TOX2722,1,3,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,0,M_62f00ad5bc3cfe86,2679,TOX1638,1,0,train
2680,TOX1639,CCCCCCCCC=O,0.0,valid,CCCCCCCCC=O,CCCCCCCCC=O,__ACYCLIC__,0,,included_representative,0,M_ce548cec318b463f,2680,TOX1639,1,0,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,0,M_92a25739aebde477,2681,TOX1636,1,0,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,1,M_3e91704d2187ede8,2682,TOX1637,1,0,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,0,M_4e206ed2fcb6be64,2683,TOX1634,1,0,train
2684,TOX1635,CC(C)C=O,0.0,valid,CC(C)C=O,CC(C)C=O,__ACYCLIC__,0,,included_representative,0,M_2d110dfb367aaae9,2684,TOX1635,1,0,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,0,M_d626084134052fbe,2685,TOX1632,1,0,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,0,M_e417c852c2af9ccf,2686,TOX1633,1,0,train
2687,TOX1631,Cc1cc(N)no1,0.0,valid,Cc1cc(N)no1,Cc1cc(N)no1,c1cnoc1,0,,included_representative,0,M_7292938006b86fc7,2687,TOX1631,1,3,calibration
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,0,M_157dcfda37525340,2689,TOX25665,1,2,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,0,M_133edf03236d7f13,2690,TOX25662,1,3,calibration
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,0,M_d6325e7e275bfa59,2694,TOX25668,1,2,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,1,M_4ff4f735fd12d0a9,2695,TOX25669,1,1,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,0,M_d82e61fbf1b52b0a,2696,TOX2589,1,3,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,0,M_d9bccb3adef0c34e,2697,TOX2588,1,2,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,1,M_e8b4167c990e7eb6,2698,TOX14518,1,0,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,0,M_016af4d7ef2e7cfb,2699,TOX2582,1,4,test
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,0,M_653a3cf8dca0b0df,2701,TOX2584,1,3,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,0,M_74d56b1413f23463,2702,TOX959,1,1,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,0,M_8fe1ba222cb187dc,2703,TOX2586,1,3,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,0,M_b5910a8082c87a13,2704,TOX24399,1,1,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,0,M_e373993c3b3a5644,2705,TOX24398,1,2,train
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,0,M_c3fabc8c247b2e96,2707,TOX28639,1,2,train
2708,TOX24391,CC(C)c1ccccc1O,0.0,valid,CC(C)c1ccccc1O,CC(C)c1ccccc1O,c1ccccc1,0,,included_representative,0,M_88c8ca062d057541,2708,TOX24391,1,1,train
2709,TOX24390,CNC(=S)NN,0.0,valid,CNC(=S)NN,CNC(=S)NN,__ACYCLIC__,0,,included_representative,0,M_9fa80f743c99ff3e,2709,TOX24390,1,0,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,0,M_519991175a3a41b4,2710,TOX24393,1,0,train
2711,TOX24392,COc1ccc2ccccc2c1,0.0,valid,COc1ccc2ccccc2c1,COc1ccc2ccccc2c1,c1ccc2ccccc2c1,0,,included_representative,0,M_98afba486da20200,2711,TOX24392,1,4,test
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,0,M_f059e726edbcf130,2713,TOX28637,1,0,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,0,M_bc26303cdcb2227a,2714,TOX24397,1,0,train
2715,TOX24396,COCCOCCOCCOCCOC,0.0,valid,COCCOCCOCCOCCOC,COCCOCCOCCOCCOC,__ACYCLIC__,0,,included_representative,0,M_f34ee84c0d6e044f,2715,TOX24396,1,0,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,0,M_c5e5008809fcdc4e,2716,TOX25448,1,3,calibration
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,0,M_a09367acb2c00ca7,2718,TOX25442,1,4,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,0,M_6ff4991dfc7d4687,2719,TOX25443,1,3,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,0,M_a6b999baee99cdbf,2720,TOX25440,1,3,calibration
2721,TOX25441,CN1CCOC(c2ccccc2)c2ccccc2C1,0.0,valid,CN1CCOC(c2ccccc2)c2ccccc2C1,CN1CCOC(c2ccccc2)c2ccccc2C1,c1ccc(C2OCCNCc3ccccc32)cc1,0,,included_representative,0,M_7244aa45f5a19388,2721,TOX25441,1,4,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,0,M_047cc7df05701da4,2722,TOX22490,1,0,train
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,0,M_4a623c6a9504c6c3,2724,TOX25444,1,4,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,0,M_8db1f1e53dc493bf,2725,TOX480,1,4,test
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,0,M_e29ed150cfb9cd17,2727,TOX484,1,2,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,0,M_cf5e910417a820c4,2728,TOX7297,1,0,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,0,M_29f1ad29bc72bbdc,2729,TOX7294,1,0,train
2730,TOX7295,CCSCCCl,0.0,valid,CCSCCCl,CCSCCCl,__ACYCLIC__,0,,included_representative,0,M_cb16645a4cf5a10d,2730,TOX7295,1,0,train
2733,TOX7291,CO[Si](OC)(OC)OC,0.0,valid,CO[Si](OC)(OC)OC,CO[Si](OC)(OC)OC,__ACYCLIC__,0,,included_representative,0,M_a4975d7d834bcaf5,2733,TOX7291,1,0,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,1,M_dee14dabba28e3d7,2734,TOX1127,1,2,train
2735,TOX3986,[C-]#N.[Cu+],0.0,valid,C#N,C#N,__ACYCLIC__,1,,included_representative,0,M_2e683ad43b0acced,2735,TOX3986,1,0,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,0,M_7534b379cec5098a,2736,TOX3980,1,4,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,0,M_ed7863ab24368932,2737,TOX3453,1,2,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,0,M_4fe0beb218e76d24,2738,TOX1965,1,1,train
2740,TOX1961,O=C(c1ccccc1)c1ccccc1,0.0,valid,O=C(c1ccccc1)c1ccccc1,O=C(c1ccccc1)c1ccccc1,O=C(c1ccccc1)c1ccccc1,0,,included_representative,0,M_113660f6820aa150,2740,TOX1961,1,4,test
2741,TOX1968,CCOc1cc(C=O)ccc1O,0.0,valid,CCOc1cc(C=O)ccc1O,CCOc1cc(C=O)ccc1O,c1ccccc1,0,,included_representative,0,M_cca7e3ccf2b90f7b,2741,TOX1968,1,1,train
2742,TOX1969,COc1cc(C=O)ccc1O,0.0,valid,COc1cc(C=O)ccc1O,COc1cc(C=O)ccc1O,c1ccccc1,0,,included_representative,0,M_babad5ffdf214666,2742,TOX1969,1,1,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,0,M_10c7d9fb390a762e,2743,TOX7749,1,0,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,0,M_d165901222e7c8c9,2744,TOX3183,1,2,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,0,M_597c8b0ac30c75fc,2745,TOX3180,1,3,calibration
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,0,M_da859f640a84a0de,2748,TOX3188,1,2,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,0,M_adb36d48b1d73310,2749,TOX7747,1,0,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,0,M_0897cbfe48c5ef25,2750,TOX3678,1,0,train
2751,TOX3679,Clc1ccc2nsnc2c1NC1=NCCN1,0.0,valid,Clc1ccc2nsnc2c1NC1=NCCN1,Clc1ccc2nsnc2c1NC1=NCCN1,c1cc(NC2=NCCN2)c2nsnc2c1,0,,included_representative,0,M_7437d2f84f728293,2751,TOX3679,1,2,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,0,M_b427a90a01a96fea,2752,TOX3670,1,3,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,0,M_2397f61dd9011d86,2753,TOX3672,1,2,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,0,M_6bf825e76294f255,2754,TOX3673,1,2,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,0,M_17b70e9aafda8a5d,2755,TOX3674,1,4,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,0,M_d4adf7552f483d90,2756,TOX3676,1,4,test
2758,TOX15001,C=CCCCCCCCCC(=O)O,0.0,valid,C=CCCCCCCCCC(=O)O,C=CCCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,0,M_0eed0fe475f2014b,2758,TOX15001,1,0,train
2759,TOX224,O=C1CCCO1,0.0,valid,O=C1CCCO1,O=C1CCCO1,O=C1CCCO1,0,,included_representative,0,M_b2a02ad4ea5295cb,2759,TOX224,1,2,train
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,1,M_7305530b40195586,2761,TOX221,1,1,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,1,M_98bfb5eee7206555,2762,TOX220,1,1,train
2763,TOX223,CC1CC(=O)O1,0.0,valid,CC1CC(=O)O1,CC1CC(=O)O1,O=C1CCO1,0,,included_representative,0,M_ae64ef76dffd48a0,2763,TOX223,1,4,test
2764,TOX222,CCCCNC(N)=O,0.0,valid,CCCCNC(N)=O,CCCCNC(N)=O,__ACYCLIC__,0,,included_representative,0,M_3bfec76f7eb463ef,2764,TOX222,1,0,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,0,M_a275368e3a9424f0,2765,TOX7604,1,4,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,0,M_bf5b78ecd6540ef5,2766,TOX7600,1,4,test
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,0,M_d5c11eea541daa0b,2768,TOX21370,1,0,train
2769,TOX21371,COCCOCCOCCOCCOCCO,0.0,valid,COCCOCCOCCOCCOCCO,COCCOCCOCCOCCOCCO,__ACYCLIC__,0,,included_representative,0,M_db5274aeb43763c3,2769,TOX21371,1,0,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,0,M_22f59abcde84fdd2,2770,TOX21372,1,1,train
2772,TOX21376,CCCCCCCCCCCCCN1CC(C)OC(C)C1,0.0,valid,CCCCCCCCCCCCCN1CC(C)OC(C)C1,CCCCCCCCCCCCCN1CC(C)OC(C)C1,C1COCCN1,0,,included_representative,0,M_1b6c0d73032904be,2772,TOX21376,1,2,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,1,M_03c5f1943a551c59,2773,TOX21379,1,1,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,0,M_d81f7bb593f0f756,2774,TOX29143,1,4,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,0,M_9f4b1d6f4d2415dc,2775;3805,TOX29142;TOX27848,2,4,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,0,M_6ad388a0f56ec566,2776,TOX29140,1,0,train
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,0,M_cf70aac81bb9dd84,2779;7159,TOX29337;TOX29328,2,3,calibration
2780,TOX29144,CC[C@H](N)c1ccccc1,0.0,valid,CC[C@H](N)c1ccccc1,CCC(N)c1ccccc1,c1ccccc1,0,,included_representative,0,M_d7b619d359a7d9e0,2780,TOX29144,1,1,train
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,0,M_e3a0100d8851e9dd,2783;3044,TOX15266;TOX15286,2,0,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,0,M_529f515cd000ae9f,2784,TOX8985,1,4,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,1,M_197eeb0e6374ae47,2785,TOX5307,1,0,train
2787,TOX1215,NC(=O)c1cnccn1,0.0,valid,NC(=O)c1cnccn1,NC(=O)c1cnccn1,c1cnccn1,0,,included_representative,0,M_41bd4f603d4dd149,2787,TOX1215,1,3,calibration
2788,TOX5301,CCCCC(CC)COCC1CO1,0.0,valid,CCCCC(CC)COCC1CO1,CCCCC(CC)COCC1CO1,C1CO1,0,,included_representative,0,M_66f6d573f9d13fb5,2788,TOX5301,1,4,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,1,M_fb88a2b7e1eb1ed6,2789,TOX25636,1,4,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,1,M_cca397c2f357fd58,2790,TOX5930,1,0,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,0,M_907a5d699de7ec0c,2791,TOX5934,1,0,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,0,M_998af888aecc9def,2792,TOX5939,1,3,calibration
2793,TOX1938,CCCCCCCCBr,0.0,valid,CCCCCCCCBr,CCCCCCCCBr,__ACYCLIC__,0,,included_representative,0,M_bced412de85a67d8,2793,TOX1938,1,0,train
2794,TOX6918,CCCCCCCCCCCCO,0.0,valid,CCCCCCCCCCCCO,CCCCCCCCCCCCO,__ACYCLIC__,0,,included_representative,0,M_644dce7ca85a1198,2794,TOX6918,1,0,train
2795,TOX6914,C=CCCCCCCCCCC,0.0,valid,C=CCCCCCCCCCC,C=CCCCCCCCCCC,__ACYCLIC__,0,,included_representative,0,M_2a7c6b33f1132b2b,2795,TOX6914,1,0,train
2796,TOX6915,CCCCCCCCCCCO,0.0,valid,CCCCCCCCCCCO,CCCCCCCCCCCO,__ACYCLIC__,0,,included_representative,0,M_afcd08cbdcc23f29,2796,TOX6915,1,0,train
2797,TOX6912,COCCOCCOCCO,0.0,valid,COCCOCCOCCO,COCCOCCOCCO,__ACYCLIC__,0,,included_representative,0,M_86c7b9720a280912,2797,TOX6912,1,0,train
2798,TOX6913,CCCCCCCCCCCC,0.0,valid,CCCCCCCCCCCC,CCCCCCCCCCCC,__ACYCLIC__,0,,included_representative,0,M_927795ebe6169f7b,2798,TOX6913,1,0,train
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,0,M_315e90653edd37e8,2801,TOX26806,1,2,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,0,M_e92fc1bf60276b90,2802,TOX26805,1,3,calibration
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,0,M_ebb242f5752a92e5,2804,TOX26803,1,2,train
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,1,M_eb20aa3b1b5980c5,2807,TOX22137,1,0,train
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,0,M_b05331e03c94173c,2811,TOX20154,1,0,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,0,M_34922e4c1d9bd36b,2812,TOX20152,1,3,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,0,M_5dbff185dbcd9e9b,2813,TOX20151,1,2,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,0,M_c9e22f873b29391c,2814,TOX7530,1,0,train
2817,TOX24890,Oc1ccc(Cc2ccccc2O)cc1,1.0,valid,Oc1ccc(Cc2ccccc2O)cc1,Oc1ccc(Cc2ccccc2O)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,1,M_f01415f401ee5630,2817,TOX24890,1,3,calibration
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,0,M_617e5caf2bf0c751,2819,TOX24896,1,4,test
2820,TOX24897,CCC(CO)CO,0.0,valid,CCC(CO)CO,CCC(CO)CO,__ACYCLIC__,0,,included_representative,0,M_c22ef2a944ed3172,2820,TOX24897,1,0,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,0,M_a20b480c37f0ffab,2821,TOX24894,1,0,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,1,M_b12740bfd05e5d2f,2822,TOX24895,1,1,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,0,M_878b665bc7f2a429,2823,TOX24898,1,1,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,0,M_31d3a0c91bd26c8c,2824,TOX24899,1,0,train
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,0,M_7c9bb188d65748c7,2826,TOX28848,1,3,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,0,M_1683aec6c372a8a0,2827,TOX9201,1,4,test
2828,TOX9167,CNC(=S)[S-],0.0,valid,CNC(=S)S,CNC(=S)S,__ACYCLIC__,0,,included_representative,0,M_9123714666aa8855,2828,TOX9167,1,0,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,0,M_fd3f61e29d74a641,2829,TOX9164,1,0,train
2831,TOX9160,CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,0.0,valid,CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,__ACYCLIC__,0,,included_representative,0,M_5fd2a620ccd803dd,2831,TOX9160,1,0,train
2835,TOX4185,COC(=O)Cl,0.0,valid,COC(=O)Cl,COC(=O)Cl,__ACYCLIC__,0,,included_representative,0,M_ed30eca69c4e2fc6,2835,TOX4185,1,0,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,0,M_5d2e600e43652e11,2836,TOX1356,1,4,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,0,M_421b7b1fd88b1a0a,2837,TOX4455,1,1,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,0,M_6e42e53ddc122260,2838,TOX4454,1,1,train
2839,TOX1139,Nc1cccc(N)c1,1.0,valid,Nc1cccc(N)c1,Nc1cccc(N)c1,c1ccccc1,0,,included_representative,1,M_169075cfd2c61e05,2839,TOX1139,1,1,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,1,M_cacc96e825b1e465,2840,TOX1136,1,3,calibration
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,1,M_f276233f63c9ef12,2842,TOX1130,1,2,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,0,M_8d18dca25de52dc1,2843,TOX4452,1,3,calibration
2844,TOX1138,Nc1ccc(N)cc1,1.0,valid,Nc1ccc(N)cc1,Nc1ccc(N)cc1,c1ccccc1,0,,included_representative,1,M_61b1d7a5005fd192,2844,TOX1138,1,1,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,0,M_52efc7a5fff94e44,2845;3468;6294,TOX9290;TOX21671;TOX6501,3,4,test
2846,TOX9298,CCCCCCCCCCCCOCCOS(=O)(=O)[O-],0.0,valid,CCCCCCCCCCCCOCCOS(=O)(=O)O,CCCCCCCCCCCCOCCOS(=O)(=O)O,__ACYCLIC__,0,,included_representative,0,M_2a7fc97aa1cc3e5d,2846,TOX9298,1,0,train
2847,TOX9299,CCCCCCCCCCCCCCCCCCOCCO,0.0,valid,CCCCCCCCCCCCCCCCCCOCCO,CCCCCCCCCCCCCCCCCCOCCO,__ACYCLIC__,0,,included_representative,0,M_c6cb34bc0b448437,2847,TOX9299,1,0,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,0,M_aa14813170bddfa5,2848,TOX7198,1,4,test
2849,TOX7195,CCCCCCCCCCCCCCCC,0.0,valid,CCCCCCCCCCCCCCCC,CCCCCCCCCCCCCCCC,__ACYCLIC__,0,,included_representative,0,M_a0105e01d2acd079,2849,TOX7195,1,0,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,0,M_c4cc9df065bf38a1,2850,TOX7197,1,0,train
2851,TOX7191,C1=CCC=C1,0.0,valid,C1=CCC=C1,C1=CCC=C1,C1=CCC=C1,0,,included_representative,0,M_0d89d26eb184a993,2851,TOX7191,1,4,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,0,M_8bdb3aea13a16023,2852,TOX3869,1,2,train
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,0,M_265784a567212760,2855,TOX24272,1,4,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,0,M_3b2b2f380fb2085b,2856,TOX3862,1,0,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,1,M_eff75d97b2fa2ea7,2857,TOX28157,1,4,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,0,M_58a62bd3cd0b84d9,2858,TOX28155,1,1,train
2859,TOX28154,CCCc1ccc(N)cc1,0.0,valid,CCCc1ccc(N)cc1,CCCc1ccc(N)cc1,c1ccccc1,0,,included_representative,0,M_885ba167bc8bd05f,2859,TOX28154,1,1,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,1,M_f401d6242488c5cc,2860,TOX17186,1,4,test
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,0,M_a258e97a10866383,2864,TOX28158,1,4,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,0,M_941cb6504f880395,2865,TOX27646,1,1,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,0,M_15a104827911fd63,2866,TOX27647,1,4,test
2867,TOX2113,C=CC(Cl)CCl,0.0,valid,C=CC(Cl)CCl,C=CC(Cl)CCl,__ACYCLIC__,0,,included_representative,0,M_c75ddd94b9c037b6,2867,TOX2113,1,0,train
2868,TOX2446,Oc1ccccc1Cc1ccccc1O,1.0,valid,Oc1ccccc1Cc1ccccc1O,Oc1ccccc1Cc1ccccc1O,c1ccc(Cc2ccccc2)cc1,0,,included_representative,1,M_7fcfa01cc95af34d,2868,TOX2446,1,3,calibration
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,0,M_7a4d9c210824da57,2870,TOX2117,1,2,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,1,M_11e6a061f710e771,2871,TOX2442,1,3,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,0,M_fafe3c57380cbc54,2872,TOX2448,1,1,train
2873,TOX5329,Fc1ccccc1,0.0,valid,Fc1ccccc1,Fc1ccccc1,c1ccccc1,0,,included_representative,0,M_4bd512fa999bc6ee,2873,TOX5329,1,1,train
2874,TOX27643,CC(O)C1CCCCC1,0.0,valid,CC(O)C1CCCCC1,CC(O)C1CCCCC1,C1CCCCC1,0,,included_representative,0,M_c621cb8cd26b6528,2874,TOX27643,1,3,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,0,M_361f19bc2deffca0,2875,TOX3240,1,3,calibration
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,0,M_f16e53f7f5276f42,2877,TOX3244,1,0,train
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,1,M_d67aa1fc65f93b60,2879,TOX12690,1,3,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,0,M_2ffa0d63e872c692,2880,TOX25053,1,0,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,0,M_20c05924db1ebbcc,2881,TOX28520,1,2,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,0,M_6d3e1ebbe2c4991b,2882,TOX14729,1,4,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,0,M_80a20df5050ad5d6,2883,TOX28833,1,2,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,0,M_44fb490f182eac6d,2884,TOX14723,1,4,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,0,M_7f8c287746e1a8d3,2885,TOX14722,1,3,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,0,M_c69874c922b888ec,2886,TOX24808,1,1,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,0,M_d7d9cb794ce1ca04,2887,TOX28524,1,4,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,0,M_0a4037a01ddcd276,2888,TOX28525,1,3,calibration
2889,TOX24805,C1CC(COCC2CO2)CCC1COCC1CO1,0.0,valid,C1CC(COCC2CO2)CCC1COCC1CO1,C1CC(COCC2CO2)CCC1COCC1CO1,C1CC(COCC2CO2)CCC1COCC1CO1,0,,included_representative,0,M_266bf72b0715d848,2889,TOX24805,1,2,train
2893,TOX24807,COC(=O)CCCCCCCC(=O)OC,0.0,valid,COC(=O)CCCCCCCC(=O)OC,COC(=O)CCCCCCCC(=O)OC,__ACYCLIC__,0,,included_representative,0,M_d35fdcb410222114,2893,TOX24807,1,0,train
2894,TOX22315,CCOC(=S)[S-],0.0,valid,CCOC(=S)S,CCOC(=S)S,__ACYCLIC__,0,,included_representative,0,M_0f89be5e549ba9a6,2894,TOX22315,1,0,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,0,M_5dab96db4da166ae,2895,TOX24800,1,0,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,0,M_6e66960e7147f5f8,2896,TOX26120,1,4,test
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,0,M_557ea886ecf1b1e5,2898,TOX26122,1,3,calibration
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,0,M_ac3a9cb52deee10a,2901,TOX26654,1,3,calibration
2903,TOX29356,CCCCCCCCCCCCCCCCBr,0.0,valid,CCCCCCCCCCCCCCCCBr,CCCCCCCCCCCCCCCCBr,__ACYCLIC__,0,,included_representative,0,M_3b059c858bea8d4e,2903,TOX29356,1,0,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,0,M_3c56e86638be8ba2,2904,TOX29357,1,4,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,1,M_07cbbcd1a6af6a8d,2905,TOX26658,1,2,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,0,M_e919ae9fa8a81c11,2906,TOX29355,1,0,train
2907,TOX29352,CCCCC/C(=C/c1ccccc1)CO,1.0,valid,CCCCC/C(=C/c1ccccc1)CO,CCCCCC(=Cc1ccccc1)CO,c1ccccc1,0,,included_representative,1,M_d5c64a03020f77e2,2907,TOX29352,1,1,train
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,0,M_c40482a59f2914b7,2909,TOX29351,1,1,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,0,M_78700451929bd304,2910,TOX20980,1,4,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,0,M_bc5e1e0d91cdd822,2911,TOX4211,1,4,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,0,M_e5090dcbe36f5610,2912,TOX4216,1,2,train
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,0,M_1cc6f26317f537ea,2914,TOX21347,1,1,train
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,0,M_cc792e85132d8ccd,2916,TOX24485,1,0,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,1,M_b629cd8488475d12,2917,TOX28657,1,2,train
2919,TOX21580,N#CCNCC#N,0.0,valid,N#CCNCC#N,N#CCNCC#N,__ACYCLIC__,0,,included_representative,0,M_84a5651ee95c9492,2919,TOX21580,1,0,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,1,M_14521e5f03da2a26,2920,TOX27939,1,4,test
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,1,M_c1a50b7feb8e11fb,2924,TOX27295,1,4,test
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,0,M_72e8b9a43023b99d,2927,TOX27296,1,3,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,0,M_4ec8f5b4edb89176,2928,TOX27299,1,2,train
2930,TOX4661,Cc1ccc(Br)cc1,0.0,valid,Cc1ccc(Br)cc1,Cc1ccc(Br)cc1,c1ccccc1,0,,included_representative,0,M_6af69b5f20fc2939,2930,TOX4661,1,1,train
2931,TOX4666,OCCCCO,0.0,valid,OCCCCO,OCCCCO,__ACYCLIC__,0,,included_representative,0,M_ed163ee7ba76b1e7,2931,TOX4666,1,0,train
2932,TOX4667,C(CCOCC1CO1)COCC1CO1,0.0,valid,C(CCOCC1CO1)COCC1CO1,C(CCOCC1CO1)COCC1CO1,C(CCOCC1CO1)COCC1CO1,0,,included_representative,0,M_988da01a2e7ae6dd,2932,TOX4667,1,4,test
2933,TOX4664,CCCC=NO,0.0,valid,CCCC=NO,CCCC=NO,__ACYCLIC__,0,,included_representative,0,M_c14b2f336ad439bb,2933,TOX4664,1,0,train
2946,TOX21636,CC(=O)OC(C)c1ccccc1,0.0,valid,CC(=O)OC(C)c1ccccc1,CC(=O)OC(C)c1ccccc1,c1ccccc1,0,,included_representative,0,M_40fd215c8abe511d,2946,TOX21636,1,1,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,0,M_b4cf53638906d785,2947,TOX21639,1,1,train
2948,TOX21638,OCCCc1ccccc1,0.0,valid,OCCCc1ccccc1,OCCCc1ccccc1,c1ccccc1,0,,included_representative,0,M_22bf303dafd68346,2948,TOX21638,1,1,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,1,M_89616c692d2fcdbc,2949,TOX27933,1,1,train
2951,TOX29335,Cn1cnc2ncnc(N)c21,0.0,valid,Cn1cnc2ncnc(N)c21,Cn1cnc2ncnc(N)c21,c1ncc2[nH]cnc2n1,0,,included_representative,0,M_19460c3210cf8ad1,2951,TOX29335,1,2,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,1,M_d2b84b096869004e,2952,TOX26104,1,0,train
2954,TOX9338,COc1ccc(Br)c(C)c1,0.0,valid,COc1ccc(Br)c(C)c1,COc1ccc(Br)c(C)c1,c1ccccc1,0,,included_representative,0,M_b84a4fa7aeea22b3,2954,TOX9338,1,1,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,1,M_ddd3c826aa8b17b0,2955,TOX6101,1,1,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,0,M_ff4424fd1ab884d8,2956,TOX29330,1,1,train
2957,TOX9331,CCCCCC1=CCCC1=O,0.0,valid,CCCCCC1=CCCC1=O,CCCCCC1=CCCC1=O,O=C1C=CCC1,0,,included_representative,0,M_94a50f76871a6fb3,2957,TOX9331,1,3,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,0,M_e1fbfb15b5b4a53b,2958,TOX6102,1,3,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,0,M_49adbad608b41dce,2959,TOX6107,1,0,train
2960,TOX9626,O=C[O-],0.0,valid,O=CO,O=CO,__ACYCLIC__,0,,included_representative,0,M_a59673533f142702,2960,TOX9626,1,0,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,1,M_3982491446ba7927,2961,TOX5139,1,1,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,0,M_9b872a79fad4eab7,2962,TOX5138,1,1,train
2964,TOX5130,Cc1ccc2ccccc2c1C,0.0,valid,Cc1ccc2ccccc2c1C,Cc1ccc2ccccc2c1C,c1ccc2ccccc2c1,0,,included_representative,0,M_336c600868144f95,2964,TOX5130,1,4,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,0,M_82bd4ac3f4cb9406,2965,TOX5133,1,1,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,0,M_5460dc47d765f619,2966,TOX5132,1,1,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,0,M_0ba4ff29fe6c8a25,2967,TOX5135,1,1,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,0,M_5327941d124868d7,2968,TOX5134,1,1,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,0,M_4c7f6cfc7beff06e,2969,TOX5137,1,1,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,0,M_3cd60f2c4734bcf7,2970,TOX5136,1,1,train
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,0,M_68da407e9c9c3300,2972,TOX21964,1,4,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,0,M_467688a5fc7a81e6,2973,TOX21966,1,1,train
2974,TOX1658,CCC=O,0.0,valid,CCC=O,CCC=O,__ACYCLIC__,0,,included_representative,0,M_e8162b65072ddaa7,2974,TOX1658,1,0,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,0,M_bfa6bcdbfd30c853,2975,TOX1659,1,0,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,0,M_1a43cb9ca5bf4c58,2978,TOX25605,1,2,train
2979,TOX1652,CCCCCCCCCCCCCCC(=O)O,0.0,valid,CCCCCCCCCCCCCCC(=O)O,CCCCCCCCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,0,M_fd541ab8f396b854,2979,TOX1652,1,0,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,0,M_60b208aba835a0bd,2980,TOX25607,1,2,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,0,M_9f1f4766e22f0c54,2981,TOX25600,1,3,calibration
2983,TOX1656,O=C(O)Cc1ccccc1,0.0,valid,O=C(O)Cc1ccccc1,O=C(O)Cc1ccccc1,c1ccccc1,0,,included_representative,0,M_cdc327033eeea935,2983,TOX1656,1,1,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,0,M_e7ffd4d828064019,2984,TOX25603,1,2,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,0,M_6b89f9d2d533ca14,2985,TOX21148,1,4,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,1,M_2647fbe3ac033f1c,2986,TOX4235,1,3,calibration
2987,TOX933,NNC(=O)c1cccnc1,0.0,valid,NNC(=O)c1cccnc1,NNC(=O)c1cccnc1,c1ccncc1,0,,included_representative,0,M_6e079bc2bddc3c9b,2987,TOX933,1,2,train
2988,TOX932,O=C(O)c1cccnc1,0.0,valid,O=C(O)c1cccnc1,O=C(O)c1cccnc1,c1ccncc1,0,,included_representative,0,M_8588624d41433ca4,2988,TOX932,1,2,train
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,0,M_97642cc7ae2faff0,2991,TOX939,1,0,train
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,0,M_31dccaa1d79acf9a,2993,TOX2436,1,3,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,0,M_fffc3bf49b3f3a94,2994,TOX25938,1,4,test
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,0,M_dc418f0671acce98,2996,TOX25937,1,4,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,0,M_915da7210ac7de39,2997,TOX25934,1,4,test
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,0,M_eee627650041ebd4,3000,TOX25930,1,3,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,0,M_3200e21c07d2e884,3001,TOX3476,1,2,train
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,0,M_ee7396b803c72c81,3004,TOX3470,1,3,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,0,M_bd1988bbb48a0a8a,3005,TOX3471,1,2,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,0,M_5e5c534be936d5cb,3006,TOX3478,1,3,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,0,M_d9041972c1d141de,3007,TOX3479,1,2,train
3008,TOX2307,C=Cc1cccc(CCl)c1,0.0,valid,C=Cc1cccc(CCl)c1,C=Cc1cccc(CCl)c1,c1ccccc1,0,,included_representative,0,M_cccfb4940dfd1ea5,3008,TOX2307,1,1,train
3009,TOX2306,CCOP(=O)(OCC)SCCSCC,0.0,valid,CCOP(=O)(OCC)SCCSCC,CCOP(=O)(OCC)SCCSCC,__ACYCLIC__,0,,included_representative,0,M_6636ac8cb144e5e5,3009,TOX2306,1,0,train
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,1,M_741419931c6001dd,3012,TOX2301,1,4,test
3014,TOX24320,CCNCC,0.0,valid,CCNCC,CCNCC,__ACYCLIC__,0,,included_representative,0,M_070d85ddd27b46d4,3014,TOX24320,1,0,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,1,M_68234627a0347bff,3015,TOX2308,1,2,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,0,M_7cc1b0b6467ed18e,3016,TOX7764,1,0,train
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,0,M_dac249e5e4e0324d,3018,TOX3652,1,3,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,0,M_0b172353c33337a9,3019,TOX3650,1,1,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,0,M_70a54b02d96b8c16,3020,TOX24518,1,2,train
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,0,M_546ba9e1ea30c336,3022,TOX21032,1,4,test
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,0,M_cb246065f8d4fe45,3024,TOX24517,1,2,train
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,0,M_481b889eedc6d7ec,3028,TOX6067,1,2,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,0,M_d22f483f6a37edb8,3029,TOX6064,1,4,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,0,M_9dd534cda9cb93b5,3030,TOX25705,1,3,calibration
3032,TOX209,CCCCOC(=O)c1ccc(O)cc1,1.0,valid,CCCCOC(=O)c1ccc(O)cc1,CCCCOC(=O)c1ccc(O)cc1,c1ccccc1,0,,included_representative,1,M_b10eddbf9ae2daee,3032,TOX209,1,1,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,1,M_396c0216cfac263d,3033,TOX207,1,1,train
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,0,M_00dce3b50f702d44,3035,TOX205,1,3,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,0,M_c2a2719e354f92a6,3036,TOX202,1,4,test
3037,TOX200,OCCBr,0.0,valid,OCCBr,OCCBr,__ACYCLIC__,0,,included_representative,0,M_6cf3d9fd4f683d7f,3037,TOX200,1,0,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,0,M_ec1c682ef124495d,3038,TOX21356,1,1,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,1,M_5aad1954784dac00,3039,TOX21357,1,0,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,0,M_f475c21ac1035c46,3040,TOX29161,1,2,train
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,1,M_058db8250049c316,3042,TOX21359,1,1,train
3043,TOX8683,CC(C)CCCO,0.0,valid,CC(C)CCCO,CC(C)CCCO,__ACYCLIC__,0,,included_representative,0,M_9a50ebc3b626ba1e,3043,TOX8683,1,0,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,0,M_22eba46f5fbc1085,3045,TOX15285,1,0,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,0,M_30b9a27b23725264,3046,TOX15288,1,0,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,0,M_15e238171bfd30ff,3047,TOX24779,1,0,train
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,0,M_d1890d19e444708a,3049,TOX12488,1,2,train
3051,TOX29298,CCCCCCI,0.0,valid,CCCCCCI,CCCCCCI,__ACYCLIC__,0,,included_representative,0,M_d8f29901390e8641,3051,TOX29298,1,0,train
3053,TOX29296,CCCCCCCCCCCCCCCBr,0.0,valid,CCCCCCCCCCCCCCCBr,CCCCCCCCCCCCCCCBr,__ACYCLIC__,0,,included_representative,0,M_88aa03924b0992d4,3053,TOX29296,1,0,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,0,M_1fa9df05ee07b5bb,3054,TOX12482,1,4,test
3058,TOX29290,CCCOC(=O)C(C)O,0.0,valid,CCCOC(=O)C(C)O,CCCOC(=O)C(C)O,__ACYCLIC__,0,,included_representative,0,M_84f15f28406838e8,3058,TOX29290,1,0,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,0,M_e2accf99eaf5c514,3059,TOX6689,1,0,train
3060,TOX6684,CCCCCCC(C=O)=Cc1ccccc1,0.0,valid,CCCCCCC(C=O)=Cc1ccccc1,CCCCCCC(C=O)=Cc1ccccc1,c1ccccc1,0,,included_representative,0,M_f4f11240afcbd267,3060,TOX6684,1,1,train
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,0,M_2733ec78adfc6586,3063,TOX6457,1,0,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,0,M_edfcdbd65421f45f,3064,TOX7887,1,1,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,0,M_bb60d9237323eab9,3065,TOX7886,1,3,calibration
3067,TOX5481,CC(C)S,0.0,valid,CC(C)S,CC(C)S,__ACYCLIC__,0,,included_representative,0,M_852799b2997a8f93,3067,TOX5481,1,0,train
3068,TOX5480,CC(C)OCC1CO1,0.0,valid,CC(C)OCC1CO1,CC(C)OCC1CO1,C1CO1,0,,included_representative,0,M_9cd9be166bb47cfa,3068,TOX5480,1,4,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,0,M_6d3a2d0def78b8a0,3069,TOX5483,1,1,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,1,M_c6ec268e1bd97224,3070,TOX14885,1,1,train
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,1,M_499ef2fb7a3597bd,3072,TOX14881,1,3,calibration
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,1,M_aea3687162773fe5,3074,TOX6974,1,1,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,0,M_22b442ccc88fba57,3075,TOX6975,1,1,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,1,M_fa9e7e448478954e,3076,TOX14085,1,1,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,0,M_2122a519e628ae78,3077,TOX26829,1,3,calibration
3079,TOX5242,CCCCCCCCC1CO1,0.0,valid,CCCCCCCCC1CO1,CCCCCCCCC1CO1,C1CO1,0,,included_representative,0,M_a11b051183134dc8,3079,TOX5242,1,4,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,0,M_775693569b15a6f5,3080,TOX26353,1,2,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,0,M_d3e7466d1341d90d,3081,TOX26824,1,0,train
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,0,M_1bee4d4d6e9fd663,3084,TOX26356,1,2,train
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,1,M_3efd4cfc6f4aa540,3086,TOX26354,1,2,train
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,0,M_b1948cb7f406ef0d,3088,TOX22117,1,0,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,0,M_dc28c7b7f7e8069f,3089,TOX27192,1,0,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,0,M_cbf39b8c3f1361c3,3090,TOX27193,1,0,train
3091,TOX27190,CCCCCCCCC1CCC(=O)O1,0.0,valid,CCCCCCCCC1CCC(=O)O1,CCCCCCCCC1CCC(=O)O1,O=C1CCCO1,0,,included_representative,0,M_0444b630e6282650,3091,TOX27190,1,2,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,1,M_7a0628c99b941351,3092,TOX27191,1,1,train
3093,TOX27196,CC1CCc2nccnc21,0.0,valid,CC1CCc2nccnc21,CC1CCc2nccnc21,c1cnc2c(n1)CCC2,0,,included_representative,0,M_809d10d2a022b4b1,3093,TOX27196,1,2,train
3094,TOX5245,CCCCCCCCCCCCCCC1CO1,0.0,valid,CCCCCCCCCCCCCCC1CO1,CCCCCCCCCCCCCCC1CO1,C1CO1,0,,included_representative,0,M_10bf3cb04e831136,3094,TOX5245,1,4,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,0,M_fd1fe44f00643692,3095,TOX27195,1,4,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,0,M_c67059c1d062dac8,3096,TOX27198,1,0,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,0,M_405b9a587def8d39,3097,TOX27199,1,1,train
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,1,M_6847e398d88bb14f,3099,TOX1332,1,0,train
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,0,M_9df0f863ba2c6952,3102,TOX1337,1,3,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,0,M_664126eb77bbc040,3103,TOX1336,1,2,train
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,0,M_88130b5dd5558182,3105,TOX1334,1,0,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,0,M_a6a3ca03ab171656,3106,TOX1339,1,4,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,0,M_e53e8ed71ff0b819,3107,TOX1338,1,1,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,0,M_9f0a71cfda349a9c,3108,TOX9105,1,1,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,1,M_648f7085451647e8,3109,TOX17577,1,0,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,0,M_287f0871d4d640d9,3110,TOX17576,1,1,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,0,M_b9f100c74a0c4608,3111,TOX1488,1,1,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,0,M_c0d2783c561863c7,3112,TOX17571,1,1,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,0,M_565876481e3e9396,3113,TOX17570,1,4,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,0,M_9c462b9efb20664b,3114,TOX1485,1,1,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,0,M_b336526087302099,3115;5976,TOX1484;TOX22167,2,1,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,0,M_36a8a9319a9ec176,3116,TOX1487,1,1,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,0,M_0ee7eed1c5dcf6a6,3117,TOX1486,1,1,train
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,0,M_a940b1f847c8ad52,3120,TOX6535,1,1,train
3121,TOX13058,Nn1cnnc1,0.0,valid,Nn1cnnc1,Nn1cnnc1,c1nnc[nH]1,0,,included_representative,0,M_6551c6401e382adc,3121,TOX13058,1,4,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,0,M_7bf69307cd0f4412,3122;4060;4762;4763,TOX6537;TOX570;TOX105;TOX106,4,3,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,0,M_fd64de78880ea76e,3123,TOX24214,1,2,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,0,M_c65140f4ef2a3f5a,3124;3278,TOX24215;TOX3416,2,3,calibration
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,0,M_69f8184e6fc2c04e,3126,TOX24210,1,2,train
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,0,M_03e5c1a433ca1502,3129,TOX25422,1,4,test
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,1,M_efb7e52f92e714dd,3133,TOX2681,1,3,calibration
3135,TOX2685,CC[N+](C)(C)Cc1ccccc1Br,0.0,valid,CC[N+](C)(C)Cc1ccccc1Br,CC[N+](C)(C)Cc1ccccc1Br,c1ccccc1,0,,included_representative,0,M_a3223cf0e7d49aec,3135,TOX2685,1,1,train
3137,TOX12519,CSC(=O)c1cccc2nnsc12,0.0,valid,CSC(=O)c1cccc2nnsc12,CSC(=O)c1cccc2nnsc12,c1ccc2snnc2c1,0,,included_representative,0,M_9750ae63c7304fa2,3137,TOX12519,1,4,test
3138,TOX28179,CCCCC1CCC(O)CC1,0.0,valid,CCCCC1CCC(O)CC1,CCCCC1CCC(O)CC1,C1CCCCC1,0,,included_representative,0,M_f2f4c811a767aaa3,3138,TOX28179,1,3,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,0,M_c4f3eb7c309bdb9d,3139,TOX28178,1,1,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,0,M_439878697bfd3c49,3140,TOX28175,1,1,train
3141,TOX28174,CCCCOc1ccc(N)cc1,0.0,valid,CCCCOc1ccc(N)cc1,CCCCOc1ccc(N)cc1,c1ccccc1,0,,included_representative,0,M_6adb3c70701984f9,3141,TOX28174,1,1,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,0,M_d137ad00add52107,3142,TOX28177,1,1,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,0,M_9b7dd95f7e9d195c,3143,TOX28176,1,4,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,0,M_c1371293259286f1,3144,TOX28171,1,1,train
3145,TOX28170,CCCCCCOc1ccc(O)cc1,1.0,valid,CCCCCCOc1ccc(O)cc1,CCCCCCOc1ccc(O)cc1,c1ccccc1,0,,included_representative,1,M_ebf42e5e8340c5f2,3145,TOX28170,1,1,train
3146,TOX28173,CCCC1CCC(=O)CC1,0.0,valid,CCCC1CCC(=O)CC1,CCCC1CCC(=O)CC1,O=C1CCCCC1,0,,included_representative,0,M_a3898e4a601c4488,3146,TOX28173,1,4,test
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,0,M_ba273288e025a443,3148,TOX28594,1,3,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,0,M_c2dfd1b450ec07b8,3149,TOX5308,1,0,train
3150,TOX5309,CCOS(C)(=O)=O,0.0,valid,CCOS(C)(=O)=O,CCOS(C)(=O)=O,__ACYCLIC__,0,,included_representative,0,M_a8a32ecd92639426,3150,TOX5309,1,0,train
3151,TOX5306,CC=C1CC2C=CC1C2,0.0,valid,CC=C1CC2C=CC1C2,CC=C1CC2C=CC1C2,C=C1CC2C=CC1C2,0,,included_representative,0,M_8dd2d63cc1c54b26,3151,TOX5306,1,4,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,0,M_6b055ab6b9361ba8,3152,TOX24632,1,0,train
3155,TOX5303,CCCCC(CC)COCCC#N,0.0,valid,CCCCC(CC)COCCC#N,CCCCC(CC)COCCC#N,__ACYCLIC__,0,,included_representative,0,M_1a0290581e597314,3155,TOX5303,1,0,train
3157,TOX28592,Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O,0.0,valid,Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O,Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O,c1ccc(CCNCCCCCCNCCc2ccccc2)cc1,0,,included_representative,0,M_6c752d7ad3820177,3157,TOX28592,1,2,train
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,1,M_153b30040f795398,3160,TOX28590,1,2,train
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,0,M_f671be63fcfbef51,3162,TOX3225,1,4,test
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,0,M_bdddf602cba120e5,3164,TOX12673,1,4,test
3167,TOX14700,Cc1cc(Cl)ccc1OCC(=O)[O-],0.0,valid,Cc1cc(Cl)ccc1OCC(=O)O,Cc1cc(Cl)ccc1OCC(=O)O,c1ccccc1,0,,included_representative,0,M_6c2631e09946bc11,3167;6828,TOX14700;TOX4195,2,1,train
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,0,M_51e3153bb8705ac2,3170,TOX6769,1,0,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,0,M_4b3e27132bf461b2,3171,TOX6765,1,0,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,0,M_15c82fd7a36b1268,3172,TOX6766,1,0,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,0,M_7f755541b8d430b4,3173,TOX26106,1,2,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,0,M_cbeb44475dd43d29,3174,TOX26107,1,2,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,0,M_6989ddaa81717c33,3175,TOX29336,1,2,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,0,M_55901ac8ad563a30,3176,TOX26102,1,3,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,0,M_242591d8e2aaa9f6,3177,TOX26103,1,3,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,0,M_489ab330caf57887,3178,TOX26100,1,3,calibration
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,0,M_3b9878ec6417cb4a,3180,TOX29338,1,2,train
3181,TOX29339,CCC(C=O)CC,0.0,valid,CCC(C=O)CC,CCC(C=O)CC,__ACYCLIC__,0,,included_representative,0,M_821ab85891d56235,3181,TOX29339,1,0,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,0,M_40506ba0b047e8ac,3182,TOX26108,1,1,train
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,1,M_4cd8abf8adfe4341,3184,TOX4947,1,3,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,0,M_ca82ffc672efeb88,3185,TOX4234,1,2,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,0,M_c676475ba2ab1100,3186,TOX4236,1,2,train
3188,TOX4941,BrC/C=C/CBr,0.0,valid,BrC/C=C/CBr,BrCC=CCBr,__ACYCLIC__,0,,included_representative,0,M_cadb1e714a971895,3188,TOX4941,1,0,train
3189,TOX4940,N#CC(Br)Br,0.0,valid,N#CC(Br)Br,N#CC(Br)Br,__ACYCLIC__,0,,included_representative,0,M_f3bcc43bb560eeb8,3189,TOX4940,1,0,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,1,M_38704908c0253f9d,3190,TOX4239,1,3,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,1,M_a54056834620b3f7,3191,TOX4238,1,1,train
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,0,M_8d225e211590192c,3193,TOX15542,1,0,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,0,M_52246e95799b4430,3194,TOX7418,1,0,train
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,0,M_caa1e49477bd1c39,3196,TOX7414,1,2,train
3198,TOX7412,CCCCOCCOCCOCCOCCO,0.0,valid,CCCCOCCOCCOCCOCCO,CCCCOCCOCCOCCOCCO,__ACYCLIC__,0,,included_representative,0,M_718590e35ec4a2d6,3198,TOX7412,1,0,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,0,M_2a148668ddfa7f9a,3199,TOX7413,1,0,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,0,M_5ee258da5a316b0a,3200,TOX27508,1,4,test
3205,TOX350,COc1ccc(C)cc1N,0.0,valid,COc1ccc(C)cc1N,COc1ccc(C)cc1N,c1ccccc1,0,,included_representative,0,M_5f0db5bb9682ae58,3205,TOX350,1,1,train
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,0,M_b225e583df6a2c80,3215;5420,TOX5542;TOX24823,2,0,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,0,M_1064ab7c4da01e31,3216,TOX21200,1,4,test
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,0,M_4e3d9b8c860e9665,3219,TOX21656,1,1,train
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,1,M_4c4eb6ac001e7906,3221,TOX21653,1,1,train
3222,TOX24496,CCCCCC1CCCC(=O)O1,0.0,valid,CCCCCC1CCCC(=O)O1,CCCCCC1CCCC(=O)O1,O=C1CCCCO1,0,,included_representative,0,M_0f46934dde72d6b5,3222,TOX24496,1,4,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,0,M_4958bd941dcc40f0,3223,TOX21659,1,1,train
3224,TOX27769,NCCc1cc[nH]n1,0.0,valid,NCCc1cc[nH]n1,NCCc1cc[nH]n1,c1cn[nH]c1,0,,included_representative,0,M_3c9cf06f9d4dafb1,3224,TOX27769,1,4,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,0,M_9c91de0a46f0501d,3225,TOX27768,1,3,calibration
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,0,M_d463b83201f69d02,3227,TOX27764,1,4,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,0,M_7c5825b9b7eaad34,3228,TOX27767,1,2,train
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,0,M_06b42fead36ad586,3233,TOX27762,1,3,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,1,M_6a78ec62602000d0,3234,TOX18939,1,0,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,1,M_e80d2c6737c0cb67,3235,TOX9315,1,1,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,0,M_be9bd2eaa59b6e4e,3236,TOX9317,1,0,train
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,0,M_b3e361d587f54eaa,3238,TOX9310,1,3,calibration
3239,TOX1364,Cc1ccccc1N,0.0,valid,Cc1ccccc1N,Cc1ccccc1N,c1ccccc1,0,,included_representative,0,M_ab9139a165f23db4,3239,TOX1364,1,1,train
3240,TOX9649,NCc1cccc(CN)c1,0.0,valid,NCc1cccc(CN)c1,NCc1cccc(CN)c1,c1ccccc1,0,,included_representative,0,M_c7c63df1a42eac8a,3240,TOX9649,1,1,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,0,M_45e589cda30a7f34,3241,TOX5152,1,0,train
3242,TOX5150,COP(=O)(O)OC,0.0,valid,COP(=O)(O)OC,COP(=O)(O)OC,__ACYCLIC__,0,,included_representative,0,M_79611218271e141b,3242,TOX5150,1,0,train
3243,TOX5156,CNC(=O)NC,0.0,valid,CNC(=O)NC,CNC(=O)NC,__ACYCLIC__,0,,included_representative,0,M_0beb10966a42b476,3243,TOX5156,1,0,train
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,0,M_373fa2afecd0d979,3246,TOX25626,1,1,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,0,M_97e617f9d152ebd2,3247,TOX25624,1,2,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,0,M_cd7abd12070d14fc,3248,TOX25625,1,3,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,1,M_c6151b37b859aff1,3249,TOX21132,1,3,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,0,M_500b6f9f1ae09736,3250,TOX25428,1,4,test
3251,TOX20236,O=c1cc(CO)occ1O,0.0,valid,O=c1cc(CO)occ1O,O=c1cc(CO)occ1O,O=c1ccocc1,0,,included_representative,0,M_75f4d6d4f5276890,3251,TOX20236,1,4,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,0,M_b9dfd3b064a96d4f,3252,TOX20234,1,4,test
3253,TOX919,NC(=S)Nc1cccc2ccccc12,0.0,valid,NC(=S)Nc1cccc2ccccc12,NC(=S)Nc1cccc2ccccc12,c1ccc2ccccc2c1,0,,included_representative,0,M_cbd44592200e5ebd,3253,TOX919,1,4,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,0,M_1c2213a964c13ffc,3254,TOX918,1,3,calibration
3255,TOX913,c1ccc2ccccc2c1,0.0,valid,c1ccc2ccccc2c1,c1ccc2ccccc2c1,c1ccc2ccccc2c1,0,,included_representative,0,M_a896d495b04a450b,3255,TOX913,1,4,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,0,M_50eb2a1561f94534,3256,TOX912,1,4,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,0,M_9de8cdfcd7e8b4b4,3257,TOX911,1,4,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,0,M_b5e5f50ee1045090,3258,TOX910,1,0,train
3260,TOX916,Nc1cccc2c(N)cccc12,1.0,valid,Nc1cccc2c(N)cccc12,Nc1cccc2c(N)cccc12,c1ccc2ccccc2c1,0,,included_representative,1,M_2d1526facc27ee52,3260,TOX916,1,4,test
3262,TOX914,NC(=O)Cc1cccc2ccccc12,0.0,valid,NC(=O)Cc1cccc2ccccc12,NC(=O)Cc1cccc2ccccc12,c1ccc2ccccc2c1,0,,included_representative,0,M_613d5023a25a028a,3262,TOX914,1,4,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,0,M_0a3f8fbf6a6351b1,3263,TOX25954,1,3,calibration
3264,TOX2096,CCCSSCCC,0.0,valid,CCCSSCCC,CCCSSCCC,__ACYCLIC__,0,,included_representative,0,M_83ed5fdb7b938a28,3264,TOX2096,1,0,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,0,M_000b712b44f03c46,3265,TOX25956,1,3,calibration
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,0,M_1d2d449d18d89a3a,3267,TOX25950,1,0,train
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,0,M_12f0aa465c5efee5,3269,TOX25480,1,4,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,1,M_fb515519f2684933,3270,TOX25953,1,0,train
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,0,M_37bf3ef8f849474a,3272,TOX25959,1,4,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,0,M_46ef93c8bb5cf785,3273,TOX25488,1,1,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,1,M_6864a1f37539a9ea,3274,TOX3411,1,2,train
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,0,M_50e66cab2e161f82,3277,TOX3415,1,3,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,0,M_ee246308881cd6e8,3279,TOX1754,1,4,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,0,M_6555303dd1f1729a,3280,TOX3419,1,3,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,0,M_4fb5a694f537eaa6,3281,TOX24681,1,2,train
3282,TOX24680,NCCCN(CCO)CCO,0.0,valid,NCCCN(CCO)CCO,NCCCN(CCO)CCO,__ACYCLIC__,0,,included_representative,0,M_8057754c7e25fd78,3282,TOX24680,1,0,train
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,0,M_ae53e6e1a00d26cd,3287,TOX1671,1,0,train
3288,TOX4503,Nc1nc(-c2ccccc2)cs1,1.0,valid,Nc1nc(-c2ccccc2)cs1,Nc1nc(-c2ccccc2)cs1,c1ccc(-c2cscn2)cc1,0,,included_representative,1,M_2d028c8124acf2ff,3288,TOX4503,1,2,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,1,M_4eb55b058bfef937,3289,TOX1679,1,0,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,1,M_c9ba49f8e5c7b1af,3290,TOX2320,1,0,train
3291,TOX1928,CCOCCOC(C)=O,0.0,valid,CCOCCOC(C)=O,CCOCCOC(C)=O,__ACYCLIC__,0,,included_representative,0,M_1cd93ce94648705a,3291,TOX1928,1,0,train
3292,TOX1929,CCCCCCBr,0.0,valid,CCCCCCBr,CCCCCCBr,__ACYCLIC__,0,,included_representative,0,M_3f9ad254558b62bd,3292,TOX1929,1,0,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,1,M_d7bb100b76ae6a28,3293,TOX2325,1,3,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,0,M_7ee1f4b0fe7c2f8f,3294,TOX2326,1,3,calibration
3295,TOX1922,CCNCCO,0.0,valid,CCNCCO,CCNCCO,__ACYCLIC__,0,,included_representative,0,M_6e3daf58b39d6a53,3295,TOX1922,1,0,train
3296,TOX1923,C1CCCCC1,0.0,valid,C1CCCCC1,C1CCCCC1,C1CCCCC1,0,,included_representative,0,M_a21c4f64dcc59dd2,3296,TOX1923,1,3,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,0,M_4386a35d0c4c0259,3297,TOX4500,1,1,train
3298,TOX7262,c1ccncc1,0.0,valid,c1ccncc1,c1ccncc1,c1ccncc1,0,,included_representative,0,M_75c7a4b0b41e4390,3298,TOX7262,1,2,train
3299,TOX1925,C1OCOCO1,0.0,valid,C1OCOCO1,C1OCOCO1,C1OCOCO1,0,,included_representative,0,M_e794bb73456d53e4,3299,TOX1925,1,3,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,0,M_411dab647dfdad7f,3300,TOX7781,1,3,calibration
3302,TOX24533,Clc1ccccc1-c1ccccc1Cl,1.0,valid,Clc1ccccc1-c1ccccc1Cl,Clc1ccccc1-c1ccccc1Cl,c1ccc(-c2ccccc2)cc1,0,,included_representative,1,M_ebd8063777abe4f3,3302,TOX24533,1,2,train
3303,TOX2007,CCCCOCCCC,0.0,valid,CCCCOCCCC,CCCCOCCCC,__ACYCLIC__,0,,included_representative,0,M_f99821712fb3f5b3,3303,TOX2007,1,0,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,0,M_cf73ce3aa20c4901,3304,TOX24535,1,4,test
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,0,M_4eac3683541c83f5,3306,TOX24537,1,4,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,1,M_726d7220e034b496,3307,TOX24536,1,3,calibration
3309,TOX5053,CCCCC(CC)CNCC(CC)CCCC,0.0,valid,CCCCC(CC)CNCC(CC)CCCC,CCCCC(CC)CNCC(CC)CCCC,__ACYCLIC__,0,,included_representative,0,M_a9c91ba7949c4a36,3309,TOX5053,1,0,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,0,M_6eb5fa42c1b8774b,3310,TOX27907,1,4,test
3312,TOX1029,CN(C)N=O,0.0,valid,CN(C)N=O,CN(C)N=O,__ACYCLIC__,0,,included_representative,0,M_26c934b5063a6bfe,3312,TOX1029,1,0,train
3313,TOX1028,CCN(CC)N=O,0.0,valid,CCN(CC)N=O,CCN(CC)N=O,__ACYCLIC__,0,,included_representative,0,M_5556f2c81e9d2a41,3313,TOX1028,1,0,train
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,0,M_3b229494d40048df,3316,TOX268,1,0,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,0,M_ecb48200993ea30d,3317,TOX261,1,0,train
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,0,M_87c43cfe895b099d,3319,TOX263,1,1,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,0,M_c6b581b477de2a58,3320,TOX262,1,1,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,0,M_1095b942d335a4ed,3321,TOX265,1,1,train
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,1,M_44c40e296526df3f,3323,TOX266,1,3,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,1,M_ab52baeef953c54e,3324;3445,TOX29109;TOX29289,2,4,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,0,M_6aec959e0250758a,3325,TOX29108,1,4,test
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,0,M_9168cc645714b98c,3330,TOX21487,1,0,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,0,M_fae6864acfbf1b3c,3331,TOX21484,1,0,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,0,M_3c59cef35fef4dff,3332,TOX5975,1,2,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,0,M_7270dafeaf3de2e5,3333,TOX5972,1,3,calibration
3334,TOX6161,Cc1ccccc1C(=O)O,0.0,valid,Cc1ccccc1C(=O)O,Cc1ccccc1C(=O)O,c1ccccc1,0,,included_representative,0,M_748fe0e541dee128,3334,TOX6161,1,1,train
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,0,M_f41f35086f82f769,3337,TOX26597,1,3,calibration
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,0,M_42229333bfb19a12,3339,TOX26593,1,0,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,0,M_4cc501a616eb47e8,3340,TOX6954,1,4,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,0,M_70cc0081352c068c,3341,TOX6955,1,3,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,0,M_d24461ce8d69ea64,3342,TOX9312,1,4,test
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,0,M_bf6f20f32157b127,3344,TOX25424,1,3,calibration
3346,TOX27938,Oc1ccc(Cc2ccccc2)cc1,1.0,valid,Oc1ccc(Cc2ccccc2)cc1,Oc1ccc(Cc2ccccc2)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,1,M_65698dbdfcd8e491,3346,TOX27938,1,3,calibration
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,0,M_3f0740493ae314ea,3348,TOX12813,1,0,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,0,M_ae934a242ea81ad7,3349,TOX12811,1,0,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,1,M_345f93d7eab9ee88,3350,TOX26101,1,3,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,0,M_98be3a855f8beac0,3351,TOX24412,1,2,train
3352,TOX24413,CCN1CCCC1=O,0.0,valid,CCN1CCCC1=O,CCN1CCCC1=O,O=C1CCCN1,0,,included_representative,0,M_ae3fe82c7152a14b,3352,TOX24413,1,4,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,0,M_8cd5eef90e347131,3353,TOX24410,1,1,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,0,M_41d107c2f73d4ad3,3354,TOX1319,1,0,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,0,M_818410ccd337062f,3355,TOX1318,1,0,train
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,1,M_fc57b0c76be0dce3,3357,TOX1314,1,2,train
3358,TOX1317,ClCC(Cl)(Cl)Cl,0.0,valid,ClCC(Cl)(Cl)Cl,ClCC(Cl)(Cl)Cl,__ACYCLIC__,0,,included_representative,0,M_0e1a415bf2fb244c,3358,TOX1317,1,0,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,1,M_3226e463ab4d49bf,3359,TOX1316,1,2,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,0,M_06ad616fccceb47a,3360,TOX4143,1,0,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,1,M_e17da0512fd91b8b,3361,TOX1312,1,2,train
3362,TOX9128,OCC1CCCO1,0.0,valid,OCC1CCCO1,OCC1CCCO1,C1CCOC1,0,,included_representative,0,M_199c63b47e3551b2,3362,TOX9128,1,3,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,0,M_bd581d87e4f7a623,3363,TOX9122,1,4,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,1,M_97b3f02fe25eeeb1,3364,TOX9120,1,2,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,0,M_9961ea2cbb115a7b,3365,TOX9127,1,0,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,0,M_dd5b0229099dcd74,3366,TOX9124,1,1,train
3368,TOX17551,CN(C)C(=O)Nc1ccccc1,0.0,valid,CN(C)C(=O)Nc1ccccc1,CN(C)C(=O)Nc1ccccc1,c1ccccc1,0,,included_representative,0,M_ddc2ea0628890f77,3368,TOX17551,1,1,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,0,M_91a37429a094820b,3369,TOX17806,1,2,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,1,M_249cb95cb017895c,3370,TOX17553,1,2,train
3371,TOX4499,Nc1ccc(O)cc1,1.0,valid,Nc1ccc(O)cc1,Nc1ccc(O)cc1,c1ccccc1,0,,included_representative,1,M_88661e68b4a234cd,3371,TOX4499,1,1,train
3372,TOX4498,Nc1ccccc1O,1.0,valid,Nc1ccccc1O,Nc1ccccc1O,c1ccccc1,0,,included_representative,1,M_4e67e73c3b9407ab,3372,TOX4498,1,1,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,1,M_64a33a12272d3777,3373,TOX18922,1,3,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,1,M_f90a47ddcf02144b,3374,TOX4491,1,4,test
3375,TOX4497,Nc1cccc(O)c1,0.0,valid,Nc1cccc(O)c1,Nc1cccc(O)c1,c1ccccc1,0,,included_representative,0,M_34cab2c18efe63ab,3375,TOX4497,1,1,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,1,M_0b1fdea4d186ffd3,3376,TOX1493,1,3,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,0,M_9cfd9cc966551c67,3377,TOX24948,1,1,train
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,1,M_caa227bf8d0a8a86,3379,TOX28999,1,3,calibration
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,0,M_9649eafc3d20f58e,3382,TOX28992,1,4,test
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,1,M_2209e4692dc6f41d,3385,TOX24236,1,4,test
3386,TOX24945,OCCSCSCCO,0.0,valid,OCCSCSCCO,OCCSCSCCO,__ACYCLIC__,0,,included_representative,0,M_31da88b744cfdd75,3386,TOX24945,1,0,train
3387,TOX24947,C=CC(=O)N1CCOCC1,0.0,valid,C=CC(=O)N1CCOCC1,C=CC(=O)N1CCOCC1,C1COCCN1,0,,included_representative,0,M_8d64dd27a4ae730e,3387,TOX24947,1,2,train
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,0,M_90f380b99d5d4419,3394,TOX2408,1,2,train
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,0,M_6066219e3067c7a9,3396,TOX5361,1,4,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,1,M_03f44698f01b73ed,3397,TOX2403,1,4,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,1,M_cd7af326fd4a0690,3398,TOX2404,1,4,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,0,M_26864113d8df0754,3399,TOX2405,1,4,test
3402,TOX12651,O=C(Nc1ccccc1)Nc1cnns1,1.0,valid,O=C(Nc1ccccc1)Nc1cnns1,O=C(Nc1ccccc1)Nc1cnns1,O=C(Nc1ccccc1)Nc1cnns1,0,,included_representative,1,M_86e88312b1313f62,3402,TOX12651,1,4,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,0,M_d58c76073f5aad04,3403,TOX12655,1,2,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,1,M_a04f3ef98739bf8d,3404,TOX12386,1,1,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,0,M_5c4836b26ab007f5,3405,TOX16541,1,4,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,0,M_de94a081ecbd4cd4,3406,TOX25542,1,2,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,0,M_7946dde165e4e57d,3407,TOX25540,1,1,train
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,0,M_f2e4a11561daee03,3411,TOX13433,1,3,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,0,M_4786528059416392,3412,TOX14764,1,4,test
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,0,M_053accecde5f2d9a,3414,TOX14769,1,1,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,0,M_7852ddab919c5631,3415,TOX28984,1,2,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,0,M_4bd34584bbf7f155,3416,TOX7047,1,3,calibration
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,1,M_34c506cb199813c0,3419,TOX7041,1,0,train
3420,TOX7049,C=C1CCC2CC1C2(C)C,0.0,valid,C=C1CCC2CC1C2(C)C,C=C1CCC2CC1C2(C)C,C=C1CCC2CC1C2,0,,included_representative,0,M_b6dbd4e9871e29db,3420,TOX7049,1,2,train
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,0,M_0a4359c8cb7af9e5,3422,TOX3205,1,2,train
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,0,M_20ee1435bdbf4393,3424,TOX3753,1,2,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,0,M_67e2d5c25a63637e,3425,TOX3752,1,4,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,0,M_c25bed65e12d1007,3426,TOX3202,1,3,calibration
3429,TOX4967,Nc1cc(Cl)ccc1Cl,0.0,valid,Nc1cc(Cl)ccc1Cl,Nc1cc(Cl)ccc1Cl,c1ccccc1,0,,included_representative,0,M_3c893b2794b6ab16,3429,TOX4967,1,1,train
3430,TOX4966,Nc1ccc(Cl)cc1Cl,0.0,valid,Nc1ccc(Cl)cc1Cl,Nc1ccc(Cl)cc1Cl,c1ccccc1,0,,included_representative,0,M_bf8d37d641ac6be2,3430,TOX4966,1,1,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,0,M_86e7c5a803e33d1a,3431,TOX13923,1,4,test
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,0,M_fd5f8c81f7116884,3433,TOX17231,1,2,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,0,M_138f1f0516c7a961,3434,TOX27110,1,0,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,0,M_6da69f754be3fbd2,3435;4800,TOX17236;TOX11356,2,3,calibration
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,0,M_f3c7f5e069407204,3438,TOX27116,1,3,calibration
3439,TOX7436,O=[PH](O)c1ccccc1,0.0,valid,O=[PH](O)c1ccccc1,O=[PH](O)c1ccccc1,c1ccccc1,0,,included_representative,0,M_81bd2dfd5befd457,3439,TOX7436,1,1,train
3440,TOX7432,CN(C)CCC#N,0.0,valid,CN(C)CCC#N,CN(C)CCC#N,__ACYCLIC__,0,,included_representative,0,M_9cd7e9ee50aa162b,3440,TOX7432,1,0,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,0,M_d9ae4caedae4fb5a,3441,TOX7433,1,0,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,0,M_d149982fe8e1032d,3442,TOX27115,1,0,train
3443,TOX7438,CCCCO[PH](=O)OCCCC,0.0,valid,CCCCO[PH](=O)OCCCC,CCCCO[PH](=O)OCCCC,__ACYCLIC__,0,,included_representative,0,M_4e6f9a7470d4de1e,3443,TOX7438,1,0,train
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,0,M_2c050b69cb35f7ea,3447,TOX26168,1,2,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,0,M_690241342bfa3b4a,3448,TOX26169,1,0,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,0,M_5151144794cc253d,3449,TOX26164,1,3,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,0,M_ee3312fba57f4028,3450,TOX26165,1,3,calibration
3451,TOX26166,N=C(N)NCC1COc2ccccc2O1,0.0,valid,N=C(N)NCC1COc2ccccc2O1,N=C(N)NCC1COc2ccccc2O1,c1ccc2c(c1)OCCO2,0,,included_representative,0,M_c61d1efd349614d5,3451,TOX26166,1,2,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,1,M_2c2d16c4f1a32606,3452,TOX29311,1,4,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,0,M_688656312d7625c6,3453,TOX26160,1,2,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,0,M_cf4bb6c636110dc6,3454,TOX26161,1,1,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,0,M_4137f5df94178cff,3455,TOX26162,1,0,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,0,M_8c3ff5dffd5348a4,3456,TOX26163,1,1,train
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,0,M_d1804144c49488f4,3458,TOX27568,1,4,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,0,M_8a94d538e0d10e30,3459,TOX27567,1,1,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,0,M_325bd91ed5a54cbb,3460,TOX27565,1,0,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,0,M_a4b4747ba7337b84,3461,TOX27562,1,0,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,0,M_c1476927a9ec345d,3462,TOX27560,1,0,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,1,M_2cf3f5551a907565,3463,TOX8008,1,3,calibration
3464,TOX5569,Cc1ccccc1C(N)=O,0.0,valid,Cc1ccccc1C(N)=O,Cc1ccccc1C(N)=O,c1ccccc1,0,,included_representative,0,M_80a3a09243e37973,3464,TOX5569,1,1,train
3466,TOX5567,COC(=O)c1ccccc1N,0.0,valid,COC(=O)c1ccccc1N,COC(=O)c1ccccc1N,c1ccccc1,0,,included_representative,0,M_26c52a96cfe834d9,3466,TOX5567,1,1,train
3469,TOX5560,COc1c2ccoc2cc2oc(=O)ccc12,0.0,valid,COc1c2ccoc2cc2oc(=O)ccc12,COc1c2ccoc2cc2oc(=O)ccc12,O=c1ccc2cc3ccoc3cc2o1,0,,included_representative,0,M_8668dff2dd77aa2f,3469,TOX5560,1,2,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,0,M_b07c617ef4c57b3a,3470,TOX8001,1,4,test
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,0,M_50c2fe5955c41060,3472,TOX27780,1,4,test
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,0,M_4d7579b1924ddda9,3474,TOX27784,1,1,train
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,1,M_82bb39bf3d1e2b4a,3476,TOX26788,1,4,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,0,M_39b543b5b2339ec8,3477,TOX14165,1,4,test
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,0,M_5d7e75512d97a11d,3479,TOX26782,1,2,train
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,0,M_ea1b4c6bade389e8,3481,TOX26784,1,2,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,0,M_16a0e53ef5bf914e,3482,TOX26785,1,4,test
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,1,M_2d4a859930233792,3484,TOX26787,1,2,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,0,M_bcedc582b9c4b941,3488,TOX5879,1,1,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,1,M_b07e57b2abbd1d07,3489,TOX25486,1,3,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,0,M_cd531aef814fec66,3490,TOX6148,1,2,train
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,0,M_941b90516c4f66f7,3494,TOX9661,1,0,train
3499,TOX2093,Cc1ccc(C)o1,0.0,valid,Cc1ccc(C)o1,Cc1ccc(C)o1,c1ccoc1,0,,included_representative,0,M_e51dff98213220d8,3499,TOX2093,1,3,calibration
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,1,M_e81b776ccb59056c,3501,TOX21544,1,2,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,0,M_f9fbb8b692387737,3502,TOX25952,1,4,test
3504,TOX21925,CCSC(=O)N(CC)CC,0.0,valid,CCSC(=O)N(CC)CC,CCSC(=O)N(CC)CC,__ACYCLIC__,0,,included_representative,0,M_993950c1a7369470,3504,TOX21925,1,0,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,0,M_a9af55587776df58,3505,TOX21927,1,4,test
3506,TOX21920,CCCCC(CC)COCCO,0.0,valid,CCCCC(CC)COCCO,CCCCC(CC)COCCO,__ACYCLIC__,0,,included_representative,0,M_b5b9c172edd323e1,3506,TOX21920,1,0,train
3507,TOX22327,COCCCOCCCOC,0.0,valid,COCCCOCCCOC,COCCCOCCCOC,__ACYCLIC__,0,,included_representative,0,M_7d086566c29c0dd5,3507,TOX22327,1,0,train
3509,TOX22325,CCCc1ccc(OC)cc1,0.0,valid,CCCc1ccc(OC)cc1,CCCc1ccc(OC)cc1,c1ccccc1,0,,included_representative,0,M_4a290c861aa7f7ef,3509,TOX22325,1,1,train
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,0,M_7cc102c02be4958d,3514,TOX28699,1,2,train
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,0,M_daf2cfd3a6ecc8d3,3516;4403,TOX28695;TOX26062,2,3,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,0,M_2c973beee7710234,3517,TOX28697,1,3,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,1,M_9f54cfd328b41dc0,3518,TOX28690,1,3,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,0,M_24f9c487b37bcbf0,3519,TOX28691,1,2,train
3520,TOX28692,CCCCCCCCCC(=O)N[O-],0.0,valid,CCCCCCCCCC(O)=NO,CCCCCCCCCC(O)=NO,__ACYCLIC__,0,,included_representative,0,M_17c4bf9de11abef7,3520;3874,TOX28692;TOX26883,2,0,train
3522,TOX4774,FC(F)(F)c1ccccc1Cl,0.0,valid,FC(F)(F)c1ccccc1Cl,FC(F)(F)c1ccccc1Cl,c1ccccc1,0,,included_representative,0,M_03399ba4a8b39d08,3522,TOX4774,1,1,train
3523,TOX4775,ClCCBr,0.0,valid,ClCCBr,ClCCBr,__ACYCLIC__,0,,included_representative,0,M_bee8a9174ce3fb66,3523,TOX4775,1,0,train
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,0,M_ffb8075f0c06e5d5,3526,TOX4772,1,1,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,0,M_413195e62e2e740f,3527,TOX4773,1,1,train
3529,TOX533,C1COCCO1,0.0,valid,C1COCCO1,C1COCCO1,C1COCCO1,0,,included_representative,0,M_53b5b2411b4bfe41,3529,TOX533,1,4,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,1,M_93ef6da52be26bc0,3530,TOX7239,1,1,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,0,M_a6acadece4e5db3a,3531,TOX7234,1,0,train
3533,TOX7233,CC(Br)C(=O)O,0.0,valid,CC(Br)C(=O)O,CC(Br)C(=O)O,__ACYCLIC__,0,,included_representative,0,M_925cc411b0c3e141,3533,TOX7233,1,0,train
3534,TOX3927,Brc1ccc(Oc2ccccc2)cc1,0.0,valid,Brc1ccc(Oc2ccccc2)cc1,Brc1ccc(Oc2ccccc2)cc1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,0,M_7d1fb071c56f4703,3534,TOX3927,1,2,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,0,M_aefccc5f44763b81,3535,TOX3437,1,2,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,0,M_071412ea5a2421e1,3536,TOX3434,1,0,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,0,M_9cdf112560c12d9d,3537,TOX3435,1,3,calibration
3538,TOX1690,CCCCCCCCCCC(=O)O,0.0,valid,CCCCCCCCCCC(=O)O,CCCCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,0,M_21c1a14b728ba03c,3538,TOX1690,1,0,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,1,M_424ec3dfed069438,3539,TOX3063,1,3,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,0,M_ab53972a2bf1bcf3,3540,TOX2341,1,2,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,0,M_04502adc51a5e97a,3541,TOX9869,1,4,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,1,M_4dc74a450466dd03,3542,TOX2345,1,3,calibration
3543,TOX13241,CC(=O)CCc1ccccc1,0.0,valid,CC(=O)CCc1ccccc1,CC(=O)CCc1ccccc1,c1ccccc1,0,,included_representative,0,M_3d8ffda18fb0cf34,3543,TOX13241,1,1,train
3545,TOX6308,Cc1ccc(N)cc1C,0.0,valid,Cc1ccc(N)cc1C,Cc1ccc(N)cc1C,c1ccccc1,0,,included_representative,0,M_a29362cd120c3cd3,3545,TOX6308,1,1,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,0,M_7a9dabad9098fb64,3546,TOX3692,1,3,calibration
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,0,M_835eafa80da15b57,3548,TOX3690,1,4,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,0,M_d75fcb7323062ed1,3549,TOX3691,1,2,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,0,M_a3f828c8c1022f3b,3550,TOX791,1,0,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,0,M_08d75ff3f1f8929f,3551,TOX790,1,0,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,0,M_24949b3e5cc90a38,3552,TOX792,1,4,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,0,M_8b2f276bfde16085,3553,TOX794,1,0,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,0,M_18cc1afc9daa59b6,3554,TOX3699,1,3,calibration
3557,TOX24553,Cc1ccccc1S(=O)(=O)[O-],0.0,valid,Cc1ccccc1S(=O)(=O)O,Cc1ccccc1S(=O)(=O)O,c1ccccc1,0,,included_representative,0,M_1acff58aa4cc6018,3557,TOX24553,1,1,train
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,1,M_74918e602a0fce82,3560,TOX24559,1,4,test
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,0,M_61bd5442cd25567c,3562,TOX25979,1,0,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,0,M_ead87cfe4f50efdc,3563,TOX24682,1,0,train
3564,TOX25973,Oc1ccc(Cl)c2cccnc12,1.0,valid,Oc1ccc(Cl)c2cccnc12,Oc1ccc(Cl)c2cccnc12,c1ccc2ncccc2c1,0,,included_representative,1,M_ede2c1ddf05ae6ab,3564,TOX25973,1,2,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,0,M_9be369de82144f44,3565,TOX25976,1,1,train
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,1,M_45488c918a9af7e4,3567,TOX243,1,3,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,1,M_69cdb7a3ab1af640,3568,TOX242,1,3,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,0,M_673e5cb95d9ad691,3569,TOX241,1,1,train
3570,TOX240,O=C1CCCCCN1,0.0,valid,O=C1CCCCCN1,O=C1CCCCCN1,O=C1CCCCCN1,0,,included_representative,0,M_e4dc0eada9af64df,3570,TOX240,1,2,train
3573,TOX245,NC(=O)NNc1ccccc1,0.0,valid,NC(=O)NNc1ccccc1,NC(=O)NNc1ccccc1,c1ccccc1,0,,included_representative,0,M_867b4c6378a6d35d,3573,TOX245,1,1,train
3574,TOX244,NNC(N)=O,0.0,valid,NNC(N)=O,NNC(N)=O,__ACYCLIC__,0,,included_representative,0,M_2643958d2c17d7af,3574,TOX244,1,0,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,0,M_a053f9c8460a6844,3575,TOX249,1,2,train
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,0,M_f13d009d58239918,3580,TOX21317,1,1,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,1,M_5bd0a71b2249ecd2,3581,TOX29124,1,1,train
3582,TOX29127,O=C1CCCc2c1cc1ccc3cccc4ccc2c1c34,1.0,valid,O=C1CCCc2c1cc1ccc3cccc4ccc2c1c34,O=C1CCCc2c1cc1ccc3cccc4ccc2c1c34,O=C1CCCc2c1cc1ccc3cccc4ccc2c1c34,0,,included_representative,1,M_dde82b371c048344,3582,TOX29127,1,3,calibration
3585,TOX29129,OCCCCCCCCCCCCBr,1.0,valid,OCCCCCCCCCCCCBr,OCCCCCCCCCCCCBr,__ACYCLIC__,0,,included_representative,1,M_d629abbf25d3cd0f,3585,TOX29129,1,0,train
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,0,M_fdecc63741126be0,3587,TOX28530,1,2,train
3588,TOX9187,Cc1ccc2cc(C)ccc2c1,0.0,valid,Cc1ccc2cc(C)ccc2c1,Cc1ccc2cc(C)ccc2c1,c1ccc2ccccc2c1,0,,included_representative,0,M_6600419a8b56c794,3588,TOX9187,1,4,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,0,M_ef238ff6c9e68913,3589,TOX2411,1,3,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,0,M_4b23c78b3c7a1b95,3590,TOX25208,1,4,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,0,M_a94cce7a08552094,3591,TOX25209,1,4,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,0,M_129259ef446bca39,3592,TOX22521,1,1,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,0,M_6077e0f921b4831a,3593,TOX25202,1,2,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,0,M_829b99b86c2b1e83,3594,TOX25203,1,3,calibration
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3597,TOX25206,O=c1[nH]oc2c1CCNC2,0.0,valid,O=c1[nH]oc2c1CCNC2,O=c1[nH]oc2c1CCNC2,O=c1[nH]oc2c1CCNC2,0,,included_representative,0,M_e1616d8216f64af7,3597,TOX25206,1,3,calibration
3598,TOX27597,CC(COCCO)OCCO,0.0,valid,CC(COCCO)OCCO,CC(COCCO)OCCO,__ACYCLIC__,0,,included_representative,0,M_973c39872d3dcc7c,3598,TOX27597,1,0,train
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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,1,M_d3c4a9831370b43d,3601,TOX5997,1,3,calibration
3602,TOX27592,Oc1cc2ccccc2c2ccccc12,1.0,valid,Oc1cc2ccccc2c2ccccc12,Oc1cc2ccccc2c2ccccc12,c1ccc2c(c1)ccc1ccccc12,0,,included_representative,1,M_5f299dacf2032db2,3602,TOX27592,1,2,train
3603,TOX5991,O=Nc1ccc(O)cc1,1.0,valid,O=Nc1ccc(O)cc1,O=Nc1ccc(O)cc1,c1ccccc1,0,,included_representative,1,M_a1f814b8da9a7e8d,3603,TOX5991,1,1,train
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,0,M_f8945b0e15e2b269,3606,TOX26570,1,4,test
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3608,TOX27590,O=C(OCCc1ccccc1)c1ccccc1,0.0,valid,O=C(OCCc1ccccc1)c1ccccc1,O=C(OCCc1ccccc1)c1ccccc1,O=C(OCCc1ccccc1)c1ccccc1,0,,included_representative,0,M_821e28052f16ee8f,3608,TOX27590,1,2,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,0,M_258e419a5c090d8c,3609;6001,TOX26575;TOX88,2,2,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,0,M_a218ac24cd7eda00,3610,TOX26579,1,4,test
3612,TOX20802,CC(C)CCCCCCc1ccc(OCCOCCO)cc1,0.0,valid,CC(C)CCCCCCc1ccc(OCCOCCO)cc1,CC(C)CCCCCCc1ccc(OCCOCCO)cc1,c1ccccc1,0,,included_representative,0,M_6126230b8ff02606,3612,TOX20802,1,1,train
3613,TOX1921,OCC#CCO,0.0,valid,OCC#CCO,OCC#CCO,__ACYCLIC__,0,,included_representative,0,M_33a857c11a83d158,3613,TOX1921,1,0,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,0,M_4eb1ac69da1144ef,3614,TOX26315,1,2,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,0,M_9e235b8ec0f5b3a7,3615,TOX26313,1,4,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,0,M_2091c1467a4d45ff,3616,TOX12832,1,0,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,0,M_ccadea9e87bc22c3,3617,TOX26319,1,3,calibration
3620,TOX12647,N#CSCSc1nc2ccccc2s1,1.0,valid,N#CSCSc1nc2ccccc2s1,N#CSCSc1nc2ccccc2s1,c1ccc2scnc2c1,0,,included_representative,1,M_7e4e289d7d4365b9,3620,TOX12647,1,4,test
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,0,M_b1cef776bea87f25,3622,TOX7593,1,1,train
3623,TOX7595,CCCCCCCCS(=O)(=O)[O-],0.0,valid,CCCCCCCCS(=O)(=O)O,CCCCCCCCS(=O)(=O)O,__ACYCLIC__,0,,included_representative,0,M_6c3026f404823190,3623,TOX7595,1,0,train
3625,TOX7833,CCc1cccc(C)c1N,0.0,valid,CCc1cccc(C)c1N,CCc1cccc(C)c1N,c1ccccc1,0,,included_representative,0,M_69bbf7af75c7cd00,3625,TOX7833,1,1,train
3626,TOX7599,O=C([O-])CS,0.0,valid,O=C(O)CS,O=C(O)CS,__ACYCLIC__,0,,included_representative,0,M_ec09b9d1e20f291f,3626;4931,TOX7599;TOX6141,2,0,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,0,M_60817b94ff3dbbec,3627,TOX7598,1,0,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,0,M_b60a8515076fe1c5,3628,TOX7844,1,3,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,0,M_64f2fd6bf54b768f,3629,TOX7841,1,0,train
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,0,M_d25a14ea120ca7ba,3631,TOX12641,1,2,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,0,M_11a018309ce023b7,3632,TOX7837,1,0,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,0,M_03eb91fce15674f1,3633,TOX25002,1,3,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,0,M_7ef9fd58655280b0,3634,TOX7834,1,0,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,0,M_45c621eca1688346,3635,TOX25003,1,1,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,1,M_9cbfda3221f5c68a,3636,TOX4160,1,2,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,0,M_e8e1b5299b8c753e,3637,TOX26126,1,2,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,0,M_a9bb02a9890afcb1,3638,TOX4164,1,4,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,0,M_3f53fcefd251a412,3639,TOX4166,1,2,train
3642,TOX1193,CC(C)NCC(O)c1ccc2ccccc2c1,0.0,valid,CC(C)NCC(O)c1ccc2ccccc2c1,CC(C)NCC(O)c1ccc2ccccc2c1,c1ccc2ccccc2c1,0,,included_representative,0,M_cbd97f4ce82d80a4,3642,TOX1193,1,4,test
3644,TOX1191,Nc1ccc2cc3ccc(N)cc3nc2c1,1.0,valid,Nc1ccc2cc3ccc(N)cc3nc2c1,Nc1ccc2cc3ccc(N)cc3nc2c1,c1ccc2nc3ccccc3cc2c1,0,,included_representative,1,M_d411b377c03bbabd,3644,TOX1191,1,3,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,0,M_36f3c083342a5fbe,3645,TOX1189,1,1,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,0,M_ef3ecf7ffcdef2a9,3646,TOX1196,1,2,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,0,M_a82fc79a6183047c,3647,TOX1195,1,2,train
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,0,M_4c40b47be499923b,3650,TOX27042,1,3,calibration
3652,TOX27044,CCCCCCCCCCCC(=O)OCC,0.0,valid,CCCCCCCCCCCC(=O)OCC,CCCCCCCCCCCC(=O)OCC,__ACYCLIC__,0,,included_representative,0,M_8c6911f8b19518ea,3652,TOX27044,1,0,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,0,M_6c30b71ce8fb1bae,3653,TOX27045,1,4,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,0,M_f62c66309fccad2d,3654,TOX27046,1,0,train
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,1,M_85776994fbfa3562,3656,TOX11800,1,0,train
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,0,M_7c44380bd8be8703,3662,TOX24785,1,2,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,1,M_fa1c4aa7626d0629,3663,TOX24966,1,3,calibration
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,0,M_f4870ffe112b5b44,3667,TOX24963,1,2,train
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,0,M_58ac46f7518f2b35,3669,TOX24961,1,4,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,0,M_c31388593dee8da9,3670,TOX6088,1,1,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,0,M_dc6f5602bfc7c258,3671,TOX2647,1,2,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,0,M_c8d04e37baf052e0,3672,TOX2644,1,3,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,0,M_ad87086efc8e887e,3673;4487,TOX2643;TOX128,2,3,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,0,M_bb7cf5399a8ef226,3674,TOX2640,1,4,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,0,M_7a39a795581675a0,3675,TOX16999,1,4,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,0,M_db9e8b7acc2922d1,3676,TOX6080,1,1,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,1,M_bb7e16201de45ca3,3677,TOX6081,1,3,calibration
3679,TOX6083,BrC(Br)C(Br)Br,0.0,valid,BrC(Br)C(Br)Br,BrC(Br)C(Br)Br,__ACYCLIC__,0,,included_representative,0,M_22e085c4bdf76997,3679,TOX6083,1,0,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,0,M_40f7dd8990bbbf79,3680,TOX6084,1,3,calibration
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,0,M_bfd4b7b4ff064cf1,3684,TOX5693,1,4,test
3685,TOX5696,Nc1ccc(N)c2ccccc12,1.0,valid,Nc1ccc(N)c2ccccc12,Nc1ccc(N)c2ccccc12,c1ccc2ccccc2c1,0,,included_representative,1,M_7f93bcaa2f9fc397,3685,TOX5696,1,4,test
3686,TOX1735,CS(C)=O,0.0,valid,C[S+](C)[O-],C[S+](C)[O-],__ACYCLIC__,0,,included_representative,0,M_aa67df5223004e98,3686,TOX1735,1,0,train
3687,TOX1731,CO,0.0,valid,CO,CO,__ACYCLIC__,0,,included_representative,0,M_fc8842c641d91506,3687,TOX1731,1,0,train
3688,TOX1739,CCCO,0.0,valid,CCCO,CCCO,__ACYCLIC__,0,,included_representative,0,M_462b618a7419d00d,3688,TOX1739,1,0,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,0,M_10dec9ce32f1a2b3,3689,TOX25789,1,0,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,0,M_0d50061ed9c2f24e,3690,TOX28423,1,4,test
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,0,M_e79090b47165c7db,3692,TOX25787,1,3,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,0,M_ca3a0348ea2cd8a3,3693,TOX6339,1,4,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,0,M_dc8dc56a5cb57597,3694,TOX25781,1,2,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,0,M_632b76be4c42a8f7,3695,TOX25783,1,1,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,0,M_7b83bd437831bf27,3696,TOX25782,1,1,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,0,M_e16d602c9c76a63a,3697,TOX2422,1,3,calibration
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,0,M_6a010f61d3933e3e,3699,TOX2421,1,2,train
3700,TOX5346,CC(=O)OCc1ccco1,0.0,valid,CC(=O)OCc1ccco1,CC(=O)OCc1ccco1,c1ccoc1,0,,included_representative,0,M_de7f42a51ff9dd07,3700,TOX5346,1,3,calibration
3701,TOX5347,OCc1ccco1,0.0,valid,OCc1ccco1,OCc1ccco1,c1ccoc1,0,,included_representative,0,M_4917920d5afe2dc0,3701,TOX5347,1,3,calibration
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,1,M_084c9b2ac494ed1a,3704,TOX12638,1,4,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,0,M_9bcac76bc621c255,3705,TOX12637,1,4,test
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,0,M_3e8e6b63666150a6,3707,TOX12631,1,4,test
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,0,M_3cc6d4c06b4096fa,3709,TOX25561,1,3,calibration
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,0,M_5a1139024390e5e5,3713,TOX25567,1,3,calibration
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,0,M_0c3f8f21579da746,3715,TOX25569,1,2,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,0,M_d88189f7b9cf9448,3716,TOX25568,1,4,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,0,M_d967dfca2c9b8c16,3717,TOX28537,1,4,test
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,0,M_595182e98c3809ac,3719,TOX3594,1,3,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,0,M_957dad63d0551c91,3720,TOX3591,1,2,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,0,M_afa874cd1c6dd21e,3721,TOX3590,1,3,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,1,M_3b7d82e198f74be7,3722,TOX3593,1,0,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,0,M_9c54e96f732a05a1,3723,TOX28531,1,3,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,0,M_ddcd93175ddeab20,3724,TOX21847,1,0,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,0,M_d0fadfe9247801cc,3725,TOX28533,1,4,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,0,M_ae9706a5e2c3920a,3726,TOX28532,1,3,calibration
3727,TOX16299,CCCCCCCCN(C)C,0.0,valid,CCCCCCCCN(C)C,CCCCCCCCN(C)C,__ACYCLIC__,0,,included_representative,0,M_8a347e3c9b57d6e5,3727,TOX16299,1,0,train
3728,TOX7061,Oc1ccc2ccccc2c1,1.0,valid,Oc1ccc2ccccc2c1,Oc1ccc2ccccc2c1,c1ccc2ccccc2c1,0,,included_representative,1,M_45a524c6b7883abb,3728,TOX7061,1,4,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,0,M_abf8e71a0cb31de5,3729;4531,TOX7066;TOX22011,2,0,train
3730,TOX7069,CCC(C)CO,0.0,valid,CCC(C)CO,CCC(C)CO,__ACYCLIC__,0,,included_representative,0,M_61d3f36629cd793d,3730,TOX7069,1,0,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,0,M_614edeefe86eb22a,3731,TOX3771,1,4,test
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,0,M_4404defa6d68c2fa,3733,TOX28648,1,3,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,0,M_ed9b986757f81b65,3734,TOX4902,1,4,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,1,M_f6a64d51a6172ca6,3735,TOX4906,1,2,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,0,M_70948e40acb84db1,3738;6119,TOX21197;TOX1603,2,0,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,0,M_1b49688d27d46ac5,3739,TOX21190,1,3,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,0,M_4da4578ea77ca926,3740,TOX24347,1,1,train
3741,TOX7452,COc1cc(Cl)ccc1Cl,0.0,valid,COc1cc(Cl)ccc1Cl,COc1cc(Cl)ccc1Cl,c1ccccc1,0,,included_representative,0,M_bb3a095e1283a2d1,3741,TOX7452,1,1,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,0,M_bb87cd06f88bf4cd,3742,TOX7454,1,0,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,0,M_ad20bdc18825f5e0,3743,TOX26142,1,2,train
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,0,M_9fab5620e478e9d6,3745,TOX26146,1,1,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,0,M_09f849bce30b79aa,3746,TOX26147,1,4,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,0,M_bd8738e725253037,3747,TOX26144,1,1,train
3750,TOX27545,CCCCCCCCCCCSCC(=O)O,0.0,valid,CCCCCCCCCCCSCC(=O)O,CCCCCCCCCCCSCC(=O)O,__ACYCLIC__,0,,included_representative,0,M_1a4410ff6e18960b,3750,TOX27545,1,0,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,0,M_5e27413f28c3b026,3751,TOX27547,1,0,train
3752,TOX27540,Oc1ccc2c(c1)-c1ccccc1C2,1.0,valid,Oc1ccc2c(c1)-c1ccccc1C2,Oc1ccc2c(c1)-c1ccccc1C2,c1ccc2c(c1)Cc1ccccc1-2,0,,included_representative,1,M_b9a0bf3fefbfdecd,3752,TOX27540,1,4,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,0,M_043b92e2cb3be3b5,3753,TOX27543,1,3,calibration
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,0,M_cefe8a6e15c7d51a,3756,TOX27549,1,3,calibration
3757,TOX5508,O=C(O)CCCCC1CCSS1,0.0,valid,O=C(O)CCCCC1CCSS1,O=C(O)CCCCC1CCSS1,C1CSSC1,0,,included_representative,0,M_344daf2877fb2af7,3757,TOX5508,1,4,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,0,M_5828f4862ba54cc2,3758,TOX21692,1,0,train
3760,TOX5501,CC1CCC(C(C)CS)CC1S,0.0,valid,CC1CCC(C(C)CS)CC1S,CC1CCC(C(C)CS)CC1S,C1CCCCC1,0,,included_representative,0,M_48ab449e041b1742,3760,TOX5501,1,3,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,0,M_2db8df98067d2cff,3761,TOX5502,1,0,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,0,M_cc3de63ea0592d60,3762,TOX5503,1,1,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,0,M_4ad29d399d6b2121,3763,TOX5505,1,0,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,0,M_f90e7855d52b72fa,3764,TOX5506,1,0,train
3765,TOX6851,COCCC#N,0.0,valid,COCCC#N,COCCC#N,__ACYCLIC__,0,,included_representative,0,M_c66b12b90dc9dc6e,3765,TOX6851,1,0,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,0,M_07747f7444256c22,3766,TOX12998,1,0,train
3769,TOX13047,CSc1ccc(C=O)cc1,0.0,valid,CSc1ccc(C=O)cc1,CSc1ccc(C=O)cc1,c1ccccc1,0,,included_representative,0,M_bfa8dc9c1a2fd5b2,3769,TOX13047,1,1,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,1,M_3215e47b139e7f6b,3770,TOX1405,1,1,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,0,M_7a91e7edfa883ef7,3771,TOX1404,1,0,train
3772,TOX22343,CCCOCCC,0.0,valid,CCCOCCC,CCCOCCC,__ACYCLIC__,0,,included_representative,0,M_a8a5299bf6abd16c,3772,TOX22343,1,0,train
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,0,M_07cc782143ab4f6c,3775,TOX4431,1,0,train
3777,TOX20271,Cc1ccc2ccccc2n1,0.0,valid,Cc1ccc2ccccc2n1,Cc1ccc2ccccc2n1,c1ccc2ncccc2c1,0,,included_representative,0,M_b880f05e953ae2b6,3777,TOX20271,1,2,train
3779,TOX10336,N#CCCCl,0.0,valid,N#CCCCl,N#CCCCl,__ACYCLIC__,0,,included_representative,0,M_aeb19f450bee80fb,3779,TOX10336,1,0,train
3780,TOX1503,ClCBr,0.0,valid,ClCBr,ClCBr,__ACYCLIC__,0,,included_representative,0,M_177f7b542c126d7b,3780,TOX1503,1,0,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,0,M_c8a33c10b1bbd5e6,3781;5345,TOX7214;TOX5816,2,0,train
3783,TOX7218,CCc1cccc(CC)c1N,0.0,valid,CCc1cccc(CC)c1N,CCc1cccc(CC)c1N,c1ccccc1,0,,included_representative,0,M_ac6ab5de78b51f8e,3783,TOX7218,1,1,train
3784,TOX7219,O=C([O-])c1ccccc1,0.0,valid,O=C(O)c1ccccc1,O=C(O)c1ccccc1,c1ccccc1,0,,included_representative,0,M_fb7121a404676cf4,3784;4225,TOX7219;TOX143,2,1,train
3786,TOX3902,c1ccc2cc3c(ccc4ccccc43)cc2c1,1.0,valid,c1ccc2cc3c(ccc4ccccc43)cc2c1,c1ccc2cc3c(ccc4ccccc43)cc2c1,c1ccc2cc3c(ccc4ccccc43)cc2c1,0,,included_representative,1,M_e9f6d6c1b30482c4,3786,TOX3902,1,2,train
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,1,M_19cbaa5f5509cb22,3788,TOX3901,1,0,train
3789,TOX3908,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,0.0,valid,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,0,,included_representative,0,M_ab89ca6995a541a0,3789,TOX3908,1,2,train
3791,TOX17028,CCCCCCCCCCCCCCCC[N+](C)(C)C,1.0,valid,CCCCCCCCCCCCCCCC[N+](C)(C)C,CCCCCCCCCCCCCCCC[N+](C)(C)C,__ACYCLIC__,0,,included_representative,1,M_290863a247242cd9,3791,TOX17028,1,0,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,0,M_3f0a8a7cf8cfa167,3793,TOX24575,1,2,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,0,M_5aa1e1d0fdf4e845,3794,TOX24574,1,3,calibration
3797,TOX24571,CC(C)c1cccc(O)c1,1.0,valid,CC(C)c1cccc(O)c1,CC(C)c1cccc(O)c1,c1ccccc1,0,,included_representative,1,M_591539e115a9311d,3797,TOX24571,1,1,train
3798,TOX24570,NCCN,0.0,valid,NCCN,NCCN,__ACYCLIC__,0,,included_representative,0,M_dcc73bf631f9be42,3798,TOX24570,1,0,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,0,M_187c9de6598204e3,3799,TOX24573,1,3,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,0,M_d3c5df7dbe0b0e2a,3800,TOX24572,1,0,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,0,M_9e9628a9ac16351b,3801,TOX27844,1,3,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,1,M_c080dc3d5f5ca095,3802,TOX27845,1,2,train
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,0,M_0f04014149c964e7,3807,TOX25992,1,1,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,0,M_427ec6063e880bea,3808,TOX25993,1,4,test
3811,TOX516,CN(C)N,0.0,valid,CN(C)N,CN(C)N,__ACYCLIC__,0,,included_representative,0,M_06e45383ad9ddb15,3811,TOX516,1,0,train
3812,TOX515,CN(C)C=O,0.0,valid,CN(C)C=O,CN(C)C=O,__ACYCLIC__,0,,included_representative,0,M_aeb2e86e450d0fab,3812,TOX515,1,0,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,0,M_24c35b98fe146aef,3813,TOX512,1,0,train
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,0,M_cb51ccd748b95da3,3815,TOX25198,1,3,calibration
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,0,M_79149acd85202b3f,3817,TOX25191,1,3,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,0,M_52b4aa8ff8daa0c5,3818,TOX25192,1,4,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,0,M_b6ff5dca7e25a91b,3819,TOX25193,1,2,train
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,0,M_42b00860c0c45efa,3821,TOX25195,1,2,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,0,M_1f9a3be8a7ded888,3822,TOX25196,1,4,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,1,M_f6b6adde70afe710,3823,TOX2364,1,4,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,1,M_a4beb260f8be6d8c,3824,TOX2367,1,4,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,0,M_70557db4977c6eb8,3825,TOX2366,1,3,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,0,M_5ba7ab0c62ce2e05,3826,TOX2361,1,2,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,1,M_45f0592230296cb8,3827,TOX2360,1,1,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,1,M_e1ef5567ed96e032,3828,TOX2369,1,3,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,0,M_cc6fa7dbad7adebc,3829,TOX25697,1,1,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,0,M_91e5d8f5dcb34177,3830,TOX3016,1,2,train
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,0,M_e7025d7e0f1bffe0,3832,TOX3011,1,1,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,0,M_1312c6d9671a3dda,3833,TOX3019,1,3,calibration
3834,TOX24452,BrCCCCCCBr,0.0,valid,BrCCCCCCBr,BrCCCCCCBr,__ACYCLIC__,0,,included_representative,0,M_445237eb8fe3fda9,3834,TOX24452,1,0,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,0,M_6394a8470da5517f,3835,TOX22508,1,4,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,1,M_d999fe7641be4d50,3836,TOX22509,1,0,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,0,M_6e0c2ba6752500bd,3837,TOX25226,1,2,train
3838,TOX22507,NC(=O)Nc1ccccc1,0.0,valid,NC(=O)Nc1ccccc1,NC(=O)Nc1ccccc1,c1ccccc1,0,,included_representative,0,M_e3b45534c00fd906,3838,TOX22507,1,1,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,0,M_96b1d98ca6ac6de2,3839,TOX25224,1,3,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,0,M_04a41865b6262954,3840,TOX25225,1,0,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,0,M_4901fabe2cec8276,3841,TOX25222,1,3,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,0,M_6f288f2125c9f2aa,3842,TOX22503,1,0,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,0,M_ce2590cc8d256557,3843,TOX25220,1,3,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,0,M_f0e2bfc5c28c789a,3844,TOX6623,1,3,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,0,M_7c54f0f011757af8,3845,TOX2927,1,4,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,0,M_a9132a167554e793,3846,TOX24744,1,4,test
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,0,M_32eff759c29534c2,3848,TOX24745,1,3,calibration
3849,TOX26551,NC(=O)C1c2ccccc2CCc2ccccc21,0.0,valid,NC(=O)C1c2ccccc2CCc2ccccc21,NC(=O)C1c2ccccc2CCc2ccccc21,c1ccc2c(c1)CCc1ccccc1C2,0,,included_representative,0,M_db7a4b45e3ced1c0,3849,TOX26551,1,3,calibration
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,0,M_8b1b894f89b5282c,3852,TOX26552,1,2,train
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,0,M_100cc3b7c5c04b2e,3854,TOX26557,1,3,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,1,M_681e27335161397b,3855,TOX26556,1,0,train
3857,TOX6994,CCCCCCCCCCCCc1ccccc1,0.0,valid,CCCCCCCCCCCCc1ccccc1,CCCCCCCCCCCCc1ccccc1,c1ccccc1,0,,included_representative,0,M_9041e48979080952,3857,TOX6994,1,1,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,0,M_d8b6a46c60eaf803,3858,TOX26084,1,3,calibration
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,1,M_3a4a70bf8734af4f,3860,TOX3373,1,3,calibration
3862,TOX6991,CCOP(OCC)OCC,0.0,valid,CCOP(OCC)OCC,CCOP(OCC)OCC,__ACYCLIC__,0,,included_representative,0,M_a06a62473b97cdf1,3862,TOX6991,1,0,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,0,M_2bca7a89012260a9,3863,TOX6998,1,0,train
3865,TOX984,O=[N+]([O-])c1ccc2ncccc2c1,1.0,valid,O=[N+]([O-])c1ccc2ncccc2c1,O=[N+]([O-])c1ccc2ncccc2c1,c1ccc2ncccc2c1,0,,included_representative,1,M_18984f27d45dafb0,3865,TOX984,1,2,train
3866,TOX985,O=[N+]([O-])c1cccc2cccnc12,0.0,valid,O=[N+]([O-])c1cccc2cccnc12,O=[N+]([O-])c1cccc2cccnc12,c1ccc2ncccc2c1,0,,included_representative,0,M_2e9f2ad9d09948e8,3866,TOX985,1,2,train
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,0,M_38e62f91f7de5fa8,3869,TOX634,1,3,calibration
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,0,M_b32bbac781dcbca5,3871,TOX26888,1,3,calibration
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,0,M_fb1c4fb3fbbd98a3,3873,TOX26885,1,2,train
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,0,M_b760b5236a92b301,3876,TOX26881,1,2,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,0,M_ade084200163805b,3877,TOX26332,1,2,train
3878,TOX7868,CCCCCCC(C)(C)S,0.0,valid,CCCCCCC(C)(C)S,CCCCCCC(C)(C)S,__ACYCLIC__,0,,included_representative,0,M_8e1535f96e1a35eb,3878,TOX7868,1,0,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,0,M_33c3c1b5983dad66,3879,TOX2577,1,3,calibration
3880,TOX7866,CCc1ccccc1CC,0.0,valid,CCc1ccccc1CC,CCc1ccccc1CC,c1ccccc1,0,,included_representative,0,M_0a4fc0cff905e92f,3880,TOX7866,1,1,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,0,M_266f79f0092b8a0b,3881,TOX4102,1,1,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,0,M_b5a0554dcf96e05e,3882,TOX4101,1,4,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,0,M_0153e7a7aaf37eb8,3883,TOX4100,1,1,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,0,M_30e49523571ec31e,3884,TOX4107,1,3,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,0,M_2360397c02f47e5b,3885,TOX4105,1,4,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,1,M_500744427b5f3d32,3886,TOX4104,1,2,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,0,M_cd5b9febd8ef8581,3887,TOX27682,1,3,calibration
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,0,M_474405248012a0ce,3890,TOX4108,1,2,train
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,0,M_b017fb700c41c390,3894,TOX25099,1,2,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,0,M_268c869b48bea535,3895,TOX17594,1,2,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,0,M_db7636f8f4c2b5f8,3896,TOX17596,1,2,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,0,M_2c48972f436e0c6f,3897,TOX21699,1,1,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,0,M_4de650ff445e6c42,3898;5565,TOX27068;TOX654,2,0,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,0,M_ceff35958bf51ef1,3899,TOX27066,1,0,train
3901,TOX27064,O=C(O)CCc1ccccc1,0.0,valid,O=C(O)CCc1ccccc1,O=C(O)CCc1ccccc1,c1ccccc1,0,,included_representative,0,M_b755fd509ad8611f,3901,TOX27064,1,1,train
3902,TOX27065,COc1ccccc1OC,0.0,valid,COc1ccccc1OC,COc1ccccc1OC,c1ccccc1,0,,included_representative,0,M_418f52dc10663d37,3902,TOX27065,1,1,train
3903,TOX27062,CCC/C=C/CO,0.0,valid,CCC/C=C/CO,CCCC=CCO,__ACYCLIC__,0,,included_representative,0,M_774fe1ee937291d1,3903,TOX27062,1,0,train
3904,TOX27060,COc1cccc(OC)c1,0.0,valid,COc1cccc(OC)c1,COc1cccc(OC)c1,c1ccccc1,0,,included_representative,0,M_53e5443d36cec7ed,3904,TOX27060,1,1,train
3905,TOX27061,CCCCCCCCCCCCCCCCC,0.0,valid,CCCCCCCCCCCCCCCCC,CCCCCCCCCCCCCCCCC,__ACYCLIC__,0,,included_representative,0,M_b9eaa8aa28e35519,3905,TOX27061,1,0,train
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,0,M_2c72a03ad2083b8b,3907,TOX18852,1,3,calibration
3908,TOX27082,CCC(C)c1nccnc1OC,0.0,valid,CCC(C)c1nccnc1OC,CCC(C)c1nccnc1OC,c1cnccn1,0,,included_representative,0,M_dc3fb2b189905da7,3908,TOX27082,1,3,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,0,M_34b01b39bde6ba13,3909,TOX24904,1,4,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,0,M_0663c128b707d725,3910,TOX24905,1,3,calibration
3911,TOX24900,OCC1CC2CC1C1CCC(CO)C21,0.0,valid,OCC1CC2CC1C1CCC(CO)C21,OCC1CC2CC1C1CCC(CO)C21,C1CC2C3CCC(C3)C2C1,0,,included_representative,0,M_36804d9ced02e2ac,3911,TOX24900,1,3,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,0,M_a3f641612206d994,3912,TOX24901,1,1,train
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,0,M_2ef9fea57fa29c5e,3915,TOX24908,1,2,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,0,M_6f18f7da3fbec434,3916,TOX25710,1,3,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,1,M_1293e1df5ac0730a,3917,TOX6505,1,0,train
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,0,M_a2d3008f0662702a,3919,TOX25344,1,2,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,0,M_620697f8a651372c,3920,TOX2993,1,2,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,0,M_800c08829e92d53b,3921,TOX22426,1,0,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,0,M_de2564005385d505,3922,TOX2624,1,4,test
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,0,M_7c0c1991e3ae56da,3925,TOX25341,1,1,train
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,1,M_ade8ae778452f413,3927,TOX2999,1,0,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,0,M_9cf03f62a9027879,3928,TOX22423,1,4,test
3929,TOX22422,OCC(O)c1ccccc1,0.0,valid,OCC(O)c1ccccc1,OCC(O)c1ccccc1,c1ccccc1,0,,included_representative,0,M_9103e594c120bb85,3929,TOX22422,1,1,train
3931,TOX1717,Cc1cc(O)ccc1Cl,1.0,valid,Cc1cc(O)ccc1Cl,Cc1cc(O)ccc1Cl,c1ccccc1,0,,included_representative,1,M_cbfb9fb1fb9d8b24,3931,TOX1717,1,1,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,1,M_131f27f98184b13f,3932,TOX1716,1,1,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,0,M_d0f7bcb9ff12b417,3933,TOX1718,1,3,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,0,M_6ff2d8fb60c8a118,3934,TOX25763,1,1,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,0,M_c5a5173264a9d3f8,3935,TOX25762,1,3,calibration
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,0,M_f8752d9c1bcd02c2,3937,TOX25766,1,0,train
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,0,M_8304df7868cc8ad6,3939,TOX25764,1,3,calibration
3942,TOX16646,CCCCCCC(O)CO,0.0,valid,CCCCCCC(O)CO,CCCCCCC(O)CO,__ACYCLIC__,0,,included_representative,0,M_9c1a3226f45b55f7,3942,TOX16646,1,0,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,0,M_30cb0f7d09ffa636,3943,TOX2193,1,1,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,0,M_1556d9e59de737bd,3944,TOX2191,1,3,calibration
3945,TOX2194,C=CC(=O)OCCCCCC,0.0,valid,C=CC(=O)OCCCCCC,C=CC(=O)OCCCCCC,__ACYCLIC__,0,,included_representative,0,M_1099aa1c4d70ba35,3945,TOX2194,1,0,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,0,M_4c66f4df27a69911,3946,TOX12615,1,3,calibration
3948,TOX12611,CCCSP(=O)(OCC)SCCC,0.0,valid,CCCSP(=O)(OCC)SCCC,CCCSP(=O)(OCC)SCCC,__ACYCLIC__,0,,included_representative,0,M_a1df2fc39577b286,3948,TOX12611,1,0,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,0,M_401dc941fb6654c5,3949,TOX12610,1,4,test
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,1,M_12a1c31e054e03aa,3951,TOX12344,1,0,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,1,M_9090178b8b87a0c5,3952,TOX12348,1,4,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,1,M_e0ddb6f6d033ef41,3953,TOX12619,1,4,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,0,M_f187620e22f5eda4,3954,TOX25506,1,3,calibration
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,0,M_a6bce2870fa25676,3956,TOX25500,1,1,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,0,M_34cfcea8cc2421f7,3957,TOX16508,1,2,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,0,M_6192777814490e03,3958,TOX25508,1,4,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,0,M_b7b0586c02f77202,3959,TOX3576,1,2,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,0,M_d9071411fa2a06d2,3960,TOX3572,1,4,test
3962,TOX7007,CCC(=O)OC(=O)CC,0.0,valid,CCC(=O)OC(=O)CC,CCC(=O)OC(=O)CC,__ACYCLIC__,0,,included_representative,0,M_4142271fa4fcb3e6,3962,TOX7007,1,0,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,1,M_7162b2b36c483d16,3963,TOX3719,1,3,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,0,M_d146a68e736a70e5,3964,TOX3718,1,4,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,0,M_7e5ae97e5833a30d,3965,TOX3713,1,4,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,0,M_a0fed1dee1cc886b,3966,TOX3712,1,2,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,0,M_6f2b7053d35f9178,3967,TOX3716,1,2,train
3968,TOX4291,CCOP(=S)(OCC)Oc1cnc2ccccc2n1,0.0,valid,CCOP(=S)(OCC)Oc1cnc2ccccc2n1,CCOP(=S)(OCC)Oc1cnc2ccccc2n1,c1ccc2nccnc2c1,0,,included_representative,0,M_e31434c34af7a361,3968,TOX4291,1,4,test
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,0,M_5cc56acdc03c885d,3970,TOX4921,1,4,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,0,M_52dc15d59092aec9,3971,TOX4923,1,0,train
3972,TOX4922,NCCCCCCN,0.0,valid,NCCCCCCN,NCCCCCCN,__ACYCLIC__,0,,included_representative,0,M_aece2e97a54d8057,3972,TOX4922,1,0,train
3975,TOX167,CC(CCl)OC(C)CCl,0.0,valid,CC(CCl)OC(C)CCl,CC(CCl)OC(C)CCl,__ACYCLIC__,0,,included_representative,0,M_d57fa3e8a552681c,3975,TOX167,1,0,train
3976,TOX164,OCC(CO)(CBr)CBr,0.0,valid,OCC(CO)(CBr)CBr,OCC(CO)(CBr)CBr,__ACYCLIC__,0,,included_representative,0,M_26cfcda97913e5dd,3976,TOX164,1,0,train
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,0,M_42d367e35c34418b,3978,TOX15341,1,4,test
3979,TOX168,ClCCOCCCl,0.0,valid,ClCCOCCCl,ClCCOCCCl,__ACYCLIC__,0,,included_representative,0,M_ce17c9ec55003612,3979,TOX168,1,0,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,0,M_6bfd1c3c84be32fe,3980;6746,TOX2977;TOX7774,2,0,train
3981,TOX17272,Nc1c2c(nc3ccccc13)CCCC2,0.0,valid,Nc1c2c(nc3ccccc13)CCCC2,Nc1c2c(nc3ccccc13)CCCC2,c1ccc2nc3c(cc2c1)CCCC3,0,,included_representative,0,M_d4b9602f5a9d0c85,3981,TOX17272,1,3,calibration
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3987,TOX21507,COc1ccc(Cl)cc1C,0.0,valid,COc1ccc(Cl)cc1C,COc1ccc(Cl)cc1C,c1ccccc1,0,,included_representative,0,M_5cb5687ef80b6b7f,3987,TOX21507,1,1,train
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3989,TOX288,Cc1cc(Cl)ccc1N,0.0,valid,Cc1cc(Cl)ccc1N,Cc1cc(Cl)ccc1N,c1ccccc1,0,,included_representative,0,M_15b26a67a8f7da4a,3989,TOX288,1,1,train
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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,1,M_e1504aae8468c2cc,4008,TOX22360,1,0,train
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,0,M_a5265cbf923173ec,4010,TOX22365,1,4,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,0,M_68d692f5408f8eb9,4011,TOX3150,1,1,train
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,0,M_f737bc4af72bd67e,4013,TOX3153,1,4,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,0,M_1129829cbbc88b8c,4014,TOX20296,1,1,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,1,M_4e6286adbd89c7cf,4015,TOX1526,1,0,train
4016,TOX1524,N#CCCl,0.0,valid,N#CCCl,N#CCCl,__ACYCLIC__,0,,included_representative,0,M_0937098a5395472b,4016,TOX1524,1,0,train
4018,TOX10317,CC(=O)c1cc(C)oc1C,0.0,valid,CC(=O)c1cc(C)oc1C,CC(=O)c1cc(C)oc1C,c1ccoc1,0,,included_representative,0,M_9cac6edef83cf9a5,4018,TOX10317,1,3,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,0,M_2e3f8508df2a4f09,4019,TOX4738,1,3,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,0,M_349682f56c5ffcef,4020,TOX4739,1,2,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,0,M_bc29eb84366ffc8c,4021,TOX4733,1,0,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,0,M_82e96bbd1e4622b5,4022,TOX4736,1,3,calibration
4023,TOX7270,CCCCCCCCCCCCCCCO,0.0,valid,CCCCCCCCCCCCCCCO,CCCCCCCCCCCCCCCO,__ACYCLIC__,0,,included_representative,0,M_3f6259f229fbe6a8,4023,TOX7270,1,0,train
4025,TOX3966,CCC(C)Cl,0.0,valid,CCC(C)Cl,CCC(C)Cl,__ACYCLIC__,0,,included_representative,0,M_8b2e7af1febea1f3,4025,TOX3966,1,0,train
4026,TOX1740,CCCCO,0.0,valid,CCCCO,CCCCO,__ACYCLIC__,0,,included_representative,0,M_581b7efd3dcd0e08,4026,TOX1740,1,0,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,0,M_b0818422dc5b5f9e,4027,TOX759,1,3,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,0,M_11b73c69ce386cd9,4028,TOX4512,1,1,train
4029,TOX755,NNC(=O)c1ccncc1,0.0,valid,NNC(=O)c1ccncc1,NNC(=O)c1ccncc1,c1ccncc1,0,,included_representative,0,M_280e1ddff7d22e01,4029,TOX755,1,2,train
4030,TOX757,O=C(O)c1ccncc1,0.0,valid,O=C(O)c1ccncc1,O=C(O)c1ccncc1,c1ccncc1,0,,included_representative,0,M_7f36723ecdf9917a,4030,TOX757,1,2,train
4031,TOX756,NC(=O)c1ccncc1,0.0,valid,NC(=O)c1ccncc1,NC(=O)c1ccncc1,c1ccncc1,0,,included_representative,0,M_528aa88ae1ee2098,4031,TOX756,1,2,train
4032,TOX750,CC(C)CON=O,0.0,valid,CC(C)CON=O,CC(C)CON=O,__ACYCLIC__,0,,included_representative,0,M_9d197f30eecc8966,4032,TOX750,1,0,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,0,M_30b07a9bb20ace46,4033,TOX753,1,3,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,0,M_5939f1c3ee25735f,4034,TOX752,1,0,train
4036,TOX24591,CCCCN1C(=O)c2ccccc2C1=O,0.0,valid,CCCCN1C(=O)c2ccccc2C1=O,CCCCN1C(=O)c2ccccc2C1=O,O=C1NC(=O)c2ccccc21,0,,included_representative,0,M_3a525639640e2ea8,4036,TOX24591,1,4,test
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,0,M_165816e8a504a508,4038,TOX24597,1,4,test
4040,TOX24599,CCCCCCCCOCCC#N,0.0,valid,CCCCCCCCOCCC#N,CCCCCCCCOCCC#N,__ACYCLIC__,0,,included_representative,0,M_d864da5ff8bf0054,4040,TOX24599,1,0,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,0,M_2e3052a7dcb2c2ce,4041,TOX17044,1,3,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,1,M_cd9920599c551bab,4042,TOX27866,1,3,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,1,M_0513da8cec58d8f7,4043,TOX27867,1,3,calibration
4044,TOX6275,CCCCC#N,0.0,valid,CCCCC#N,CCCCC#N,__ACYCLIC__,0,,included_representative,0,M_cebfc6ddc7951a4d,4044,TOX6275,1,0,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,1,M_73c95e6518046a11,4045,TOX27862,1,4,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,1,M_8e3f94d03eae3629,4046,TOX27863,1,1,train
4048,TOX27861,CCCCCCCCCOC(=O)c1ccc(O)cc1,1.0,valid,CCCCCCCCCOC(=O)c1ccc(O)cc1,CCCCCCCCCOC(=O)c1ccc(O)cc1,c1ccccc1,0,,included_representative,1,M_fec1f0b2303a4866,4048,TOX27861,1,1,train
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,1,M_f62afb2090ee81ee,4050,TOX27869,1,0,train
4052,TOX5064,Nc1ccc(F)cc1F,0.0,valid,Nc1ccc(F)cc1F,Nc1ccc(F)cc1F,c1ccccc1,0,,included_representative,0,M_86ea49450f3b5c58,4052,TOX5064,1,1,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,0,M_a39566cb84343894,4053,TOX5063,1,0,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,0,M_c159c203d6b952a1,4054,TOX4145,1,2,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,0,M_721c599f22287311,4055,TOX5068,1,1,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,0,M_084a781e27c1e907,4056,TOX3385,1,2,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,0,M_d9234bb18ade63a3,4057,TOX3386,1,3,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,0,M_ae0fc1b8731dc1b1,4058,TOX3387,1,2,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,0,M_86a184e2b0f431e4,4059;7811,TOX3380;TOX563,2,2,train
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,1,M_2577b97c27e10d71,4061;7829,TOX573;TOX2377,2,3,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,0,M_cf398d5aa273c0ef,4062,TOX572,1,3,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,0,M_87e43f6ea61e96b0,4063,TOX3388,1,4,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,0,M_c50a026a700eed75,4064,TOX577,1,2,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,1,M_8cd64e115e76ec5f,4065,TOX576,1,3,calibration
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,0,M_21604ac3038285ec,4067,TOX14465,1,2,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,1,M_5cc0a174235ac901,4068,TOX2381,1,4,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,0,M_20148d1ede780552,4069,TOX3038,1,3,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,0,M_927de34393635b25,4070,TOX3039,1,2,train
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,0,M_ddc38b32c9447b9d,4072,TOX3037,1,2,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,0,M_736e4db61a93eb1c,4073,TOX3035,1,3,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,0,M_5394ef3e49363fb7,4074,TOX3032,1,2,train
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,0,M_a0d3a194494e9054,4077,TOX3031,1,2,train
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,0,M_a5c3695a320acedd,4079,TOX6605,1,3,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,1,M_4fcb71b890dec3da,4080,TOX6602,1,1,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,0,M_e093447e70f28cd9,4081,TOX12405,1,1,train
4082,TOX6600,O=C1OCCO1,0.0,valid,O=C1OCCO1,O=C1OCCO1,O=C1OCCO1,0,,included_representative,0,M_03ca6bd306c3de7b,4082,TOX6600,1,2,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,0,M_a9de5eb9f55b8bab,4083,TOX6608,1,0,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,0,M_4f569b10668599a0,4084,TOX6609,1,0,train
4086,TOX25245,Nc1nc2cc(Cl)ccc2o1,0.0,valid,Nc1nc2cc(Cl)ccc2o1,Nc1nc2cc(Cl)ccc2o1,c1ccc2ocnc2c1,0,,included_representative,0,M_61c2c8446b5dd53b,4086,TOX25245,1,2,train
4088,TOX25248,COc1cc(NC(C)CCCN)c2ncccc2c1,0.0,valid,COc1cc(NC(C)CCCN)c2ncccc2c1,COc1cc(NC(C)CCCN)c2ncccc2c1,c1ccc2ncccc2c1,0,,included_representative,0,M_942369baf9634a44,4088,TOX25248,1,2,train
4090,TOX286,Cc1ccc(N)cc1Cl,0.0,valid,Cc1ccc(N)cc1Cl,Cc1ccc(N)cc1Cl,c1ccccc1,0,,included_representative,0,M_7eb061c59652cbf8,4090,TOX286,1,1,train
4091,TOX285,CC(O)CCl,0.0,valid,CC(O)CCl,CC(O)CCl,__ACYCLIC__,0,,included_representative,0,M_52d4251c2c44cae1,4091,TOX285,1,0,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,1,M_240777ecb215da24,4092,TOX284,1,1,train
4093,TOX283,Nc1ccc(Cl)cc1N,1.0,valid,Nc1ccc(Cl)cc1N,Nc1ccc(Cl)cc1N,c1ccccc1,0,,included_representative,1,M_c21cb18ec7199e1a,4093,TOX283,1,1,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,0,M_acdcb5e5ac40be7e,4094,TOX282,1,1,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,0,M_3f89d5eaf2942cff,4095,TOX15753,1,0,train
4096,TOX280,O=[N+]([O-])c1ccccc1Cl,0.0,valid,O=[N+]([O-])c1ccccc1Cl,O=[N+]([O-])c1ccccc1Cl,c1ccccc1,0,,included_representative,0,M_ee669d529d82c7ee,4096,TOX280,1,1,train
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,0,M_d30dbd3a7550cb18,4098,TOX14803,1,2,train
4100,TOX9651,O=C([O-])[O-].[Sr+2],0.0,valid,O=C(O)O,O=C(O)O,__ACYCLIC__,1,,included_representative,0,M_ec36fd9b8549975e,4100,TOX9651,1,0,train
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,0,M_c39d76f4624d5665,4103,TOX26534,1,0,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,0,M_ba1e0a5e461a5360,4104,TOX9652,1,0,train
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,0,M_478d91cccc66af5e,4107,TOX9655,1,4,test
4108,TOX1899,Cc1ccccn1,0.0,valid,Cc1ccccn1,Cc1ccccn1,c1ccncc1,0,,included_representative,0,M_48762ae38224af77,4108,TOX1899,1,2,train
4109,TOX1897,Cc1cccnc1,0.0,valid,Cc1cccnc1,Cc1cccnc1,c1ccncc1,0,,included_representative,0,M_c664efe74c39e098,4109,TOX1897,1,2,train
4110,TOX1894,OC1CCCCC1,0.0,valid,OC1CCCCC1,OC1CCCCC1,C1CCCCC1,0,,included_representative,0,M_e36b66a9146ed318,4110,TOX1894,1,3,calibration
4111,TOX1892,Cc1ccncc1,0.0,valid,Cc1ccncc1,Cc1ccncc1,c1ccncc1,0,,included_representative,0,M_793286ade81890c8,4111,TOX1892,1,2,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,0,M_4e1479020882ce00,4112,TOX1890,1,0,train
4113,TOX22195,O=C(O)COc1ccc2ccccc2c1,0.0,valid,O=C(O)COc1ccc2ccccc2c1,O=C(O)COc1ccc2ccccc2c1,c1ccc2ccccc2c1,0,,included_representative,0,M_72618db6f7800ec3,4113,TOX22195,1,4,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,0,M_52a5ecee39d93b5b,4114;7507,TOX22196;TOX22335,2,0,train
4115,TOX22191,CNC(=S)NC,0.0,valid,CNC(=S)NC,CNC(=S)NC,__ACYCLIC__,0,,included_representative,0,M_38a033fb2b7e6ab2,4115,TOX22191,1,0,train
4117,TOX22199,O=C1CCC(=O)N1Cl,0.0,valid,Oc1ccc(O)n1Cl,Oc1ccc(O)n1Cl,c1cc[nH]c1,0,,included_representative,0,M_2138bbf721d519d8,4117,TOX22199,1,2,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,0,M_18cebd82138a164f,4118,TOX22198,1,1,train
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,0,M_fda2adbeb170ba68,4120,TOX7802,1,2,train
4121,TOX7806,O=C([O-])CNc1ccccc1,0.0,valid,O=C(O)CNc1ccccc1,O=C(O)CNc1ccccc1,c1ccccc1,0,,included_representative,0,M_0cb9b2f82f52384c,4121,TOX7806,1,1,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,0,M_0bec675232995dba,4122,TOX7805,1,3,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,0,M_012cd19ac4fdbdfc,4123,TOX7804,1,0,train
4124,TOX3292,CNC(C)Cc1ccccc1OC,0.0,valid,CNC(C)Cc1ccccc1OC,CNC(C)Cc1ccccc1OC,c1ccccc1,0,,included_representative,0,M_98b5c9a09a9c9ff4,4124,TOX3292,1,1,train
4125,TOX24408,NCCN1CCOCC1,0.0,valid,NCCN1CCOCC1,NCCN1CCOCC1,C1COCCN1,0,,included_representative,0,M_c0e54fbd3831cab1,4125,TOX24408,1,2,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,0,M_2022752d6b4ee5b2,4126,TOX21828,1,1,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,0,M_7a7df525478c8dac,4127,TOX27660,1,3,calibration
4128,TOX27661,CC(=O)SCc1ccco1,0.0,valid,CC(=O)SCc1ccco1,CC(=O)SCc1ccco1,c1ccoc1,0,,included_representative,0,M_f3f5dca994a2c1a3,4128,TOX27661,1,3,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,0,M_157d912cb19c3a79,4129,TOX27662,1,1,train
4130,TOX27663,c1coc(Cn2cccc2)c1,0.0,valid,c1coc(Cn2cccc2)c1,c1coc(Cn2cccc2)c1,c1coc(Cn2cccc2)c1,0,,included_representative,0,M_8faca8384132c620,4130,TOX27663,1,4,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,0,M_c388e55219dce9a1,4131,TOX4128,1,1,train
4132,TOX27667,CCCCCCCCCCC=CC#N,0.0,valid,CCCCCCCCCCC=CC#N,CCCCCCCCCCC=CC#N,__ACYCLIC__,0,,included_representative,0,M_0b662b81d7868813,4132,TOX27667,1,0,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,0,M_2895079cd349fefe,4133,TOX4124,1,4,test
4134,TOX4127,CCCCCCC,0.0,valid,CCCCCCC,CCCCCCC,__ACYCLIC__,0,,included_representative,0,M_d1cf7fb693b553ee,4134,TOX4127,1,0,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,1,M_80019fe2a8f929b0,4135,TOX4126,1,3,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,0,M_e149f7b40f4e89e2,4136,TOX4123,1,4,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,0,M_227b121d3ee598b9,4137,TOX21719,1,4,test
4140,TOX27000,ClCCOCCOCCCl,0.0,valid,ClCCOCCOCCCl,ClCCOCCOCCCl,__ACYCLIC__,0,,included_representative,0,M_6306e01f0ddc3510,4140,TOX27000,1,0,train
4141,TOX27001,COC(Cc1ccccc1)OC,0.0,valid,COC(Cc1ccccc1)OC,COC(Cc1ccccc1)OC,c1ccccc1,0,,included_representative,0,M_c058bc5eacfa15ef,4141,TOX27001,1,1,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,0,M_67a1076fe8d357ac,4142,TOX2817,1,4,test
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,0,M_32dcd9406d46ddfe,4147,TOX2812,1,2,train
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,1,M_df6b51634b345bd9,4149,TOX26636,1,4,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,1,M_f246e3c83ad9b370,4150,TOX26637,1,2,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,0,M_b7aa55fd9338f69f,4151,TOX26638,1,4,test
4152,TOX6049,C(=C\c1ccccc1)\c1ccccc1,0.0,valid,C(=C/c1ccccc1)/c1ccccc1,C(=Cc1ccccc1)c1ccccc1,C(=Cc1ccccc1)c1ccccc1,0,,included_representative,0,M_4da888fa41838470,4152,TOX6049,1,2,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,0,M_aa83d5a4a89bc296,4153,TOX26639,1,3,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,0,M_e6de8ff3031fbaa7,4154,TOX6044,1,0,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,0,M_02e1dd703f88cb90,4155,TOX2609,1,4,test
4157,TOX5659,COC(=O)c1ccccc1O,0.0,valid,COC(=O)c1ccccc1O,COC(=O)c1ccccc1O,c1ccccc1,0,,included_representative,0,M_ba32f470de57593d,4157,TOX5659,1,1,train
4158,TOX5654,Cc1ccc2ccc3cccc4ccc1c2c34,1.0,valid,Cc1ccc2ccc3cccc4ccc1c2c34,Cc1ccc2ccc3cccc4ccc1c2c34,c1cc2ccc3cccc4ccc(c1)c2c34,0,,included_representative,1,M_a7aea03dd83d5ed3,4158,TOX5654,1,0,train
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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,0,M_545166968be95073,4161,TOX2607,1,4,test
4162,TOX5653,CC(C)Cc1nccs1,0.0,valid,CC(C)Cc1nccs1,CC(C)Cc1nccs1,c1cscn1,0,,included_representative,0,M_526edb290224bb36,4162,TOX5653,1,2,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,0,M_9bca7a69dc5ed060,4163,TOX25749,1,3,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,0,M_465fa3749614a9cf,4164,TOX25748,1,1,train
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,0,M_f2c5dabdfb1ae631,4166,TOX25741,1,1,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,0,M_90a0902dcd5e7b7c,4167,TOX1772,1,3,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,1,M_7ece1aa76d1d08e6,4168,TOX25743,1,4,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,1,M_15d48cd72ef4abd9,4169,TOX25742,1,0,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,1,M_9fa8497aab608119,4170,TOX1777,1,0,train
4172,TOX1775,Cc1c[nH]c2ccccc12,0.0,valid,Cc1c[nH]c2ccccc12,Cc1c[nH]c2ccccc12,c1ccc2[nH]ccc2c1,0,,included_representative,0,M_84c1a1774fc72d02,4172,TOX1775,1,2,train
4173,TOX1774,c1cc2c3c(cccc3c1)CC2,0.0,valid,c1cc2c3c(cccc3c1)CC2,c1cc2c3c(cccc3c1)CC2,c1cc2c3c(cccc3c1)CC2,0,,included_representative,0,M_2ef4c4e022fb4dfe,4173,TOX1774,1,3,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,0,M_0253f7ca6d7db111,4174,TOX14252,1,4,test
4176,TOX14255,NC(=O)CF,0.0,valid,NC(=O)CF,NC(=O)CF,__ACYCLIC__,0,,included_representative,0,M_c7ed3a416341a6a1,4176,TOX14255,1,0,train
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4179,TOX24929,CCCCCCCCCCCCSC,0.0,valid,CCCCCCCCCCCCSC,CCCCCCCCCCCCSC,__ACYCLIC__,0,,included_representative,0,M_014fb2adf5362b93,4179,TOX24929,1,0,train
4181,TOX24922,O=C1CCCN1CCO,0.0,valid,O=C1CCCN1CCO,O=C1CCCN1CCO,O=C1CCCN1,0,,included_representative,0,M_5d0a9f676831c8ca,4181,TOX24922,1,4,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,0,M_3ed936c1cf55e912,4182,TOX28246,1,1,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,0,M_d331c0e7513c5c46,4183,TOX28245,1,1,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,0,M_27423c3773b306d7,4184,TOX24921,1,0,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,0,M_e1d496814e6e934f,4185,TOX24926,1,4,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,0,M_73420d6db52811ab,4186,TOX24927,1,0,train
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,0,M_1a57e48d097305fc,4189,TOX25527,1,3,calibration
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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,0,M_38d3ee408875e160,4192,TOX25523,1,3,calibration
4194,TOX7390,O=S(=O)(O)c1ccccc1O,0.0,valid,O=S(=O)(O)c1ccccc1O,O=S(=O)(O)c1ccccc1O,c1ccccc1,0,,included_representative,0,M_b2fb2fef326d6328,4194,TOX7390,1,1,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,0,M_78b475a0616a646b,4195,TOX7397,1,3,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,0,M_2440d427aeb8cadb,4196,TOX7394,1,4,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,0,M_babbce6cf56c6737,4197,TOX28993,1,4,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,0,M_01c00b439d2164f8,4198,TOX24941,1,2,train
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,1,M_8a1561fbc50cfbcb,4200,TOX14181,1,0,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,0,M_3047a507d0233182,4201,TOX3552,1,2,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,0,M_242a32f898dca595,4202,TOX3554,1,3,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,0,M_9d4842b55a79d1c3,4203,TOX3557,1,4,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,1,M_7d69cd79cba338f6,4204,TOX3556,1,3,calibration
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,1,M_6f5cf68df9d61c92,4206,TOX28996,1,2,train
4208,TOX7021,CCCCOCCOCCOC(C)=O,0.0,valid,CCCCOCCOCCOC(C)=O,CCCCOCCOCCOC(C)=O,__ACYCLIC__,0,,included_representative,0,M_6edbc3d968c08b06,4208,TOX7021,1,0,train
4209,TOX24438,O=C1CCCCO1,0.0,valid,O=C1CCCCO1,O=C1CCCCO1,O=C1CCCCO1,0,,included_representative,0,M_96c652d8ab2e5765,4209,TOX24438,1,4,test
4210,TOX24439,CCCCOC(=O)CC#N,0.0,valid,CCCCOC(=O)CC#N,CCCCOC(=O)CC#N,__ACYCLIC__,0,,included_representative,0,M_6038390e6ed1051d,4210,TOX24439,1,0,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,0,M_735fefc9cee67392,4211,TOX3737,1,4,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,0,M_4c65e168f159b5fc,4212,TOX3736,1,3,calibration
4215,TOX24430,O=C(Cc1ccccc1)c1ccccc1,0.0,valid,O=C(Cc1ccccc1)c1ccccc1,O=C(Cc1ccccc1)c1ccccc1,O=C(Cc1ccccc1)c1ccccc1,0,,included_representative,0,M_afb59c516b9039ad,4215,TOX24430,1,3,calibration
4216,TOX24431,CC(C)(C)NCCO,0.0,valid,CC(C)(C)NCCO,CC(C)(C)NCCO,__ACYCLIC__,0,,included_representative,0,M_6e4089e17d30a446,4216,TOX24431,1,0,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,0,M_9fc7369193d89934,4217,TOX21153,1,0,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,0,M_8409afb5dfb2fc70,4218,TOX24435,1,1,train
4219,TOX24436,CC(=O)C1CCOC1=O,0.0,valid,CC(=O)C1CCOC1=O,CC(=O)C1CCOC1=O,O=C1CCCO1,0,,included_representative,0,M_207f309c76a821d3,4219,TOX24436,1,2,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,0,M_87c36ad3f07eb0e0,4220,TOX24437,1,1,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,0,M_b0bf8f2a449878ff,4221,TOX12361,1,0,train
4222,TOX12365,N#Cc1c(Cl)cccc1Cl,0.0,valid,N#Cc1c(Cl)cccc1Cl,N#Cc1c(Cl)cccc1Cl,c1ccccc1,0,,included_representative,0,M_f64bfe3eb818db89,4222,TOX12365,1,1,train
4223,TOX141,c1ccc2occc2c1,0.0,valid,c1ccc2occc2c1,c1ccc2occc2c1,c1ccc2occc2c1,0,,included_representative,0,M_456bd8770ec284e9,4223,TOX141,1,3,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,0,M_b8224aef3e6e9ee2,4224,TOX142,1,4,test
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,0,M_2effe39ff5295105,4226,TOX144,1,3,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,0,M_8cdfcd7b604185b8,4227,TOX145,1,3,calibration
4228,TOX146,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,0.0,valid,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,0,,included_representative,0,M_4522579d8485e815,4228,TOX146,1,2,train
4229,TOX147,c1ccc2[nH]nnc2c1,0.0,valid,c1ccc2[nH]nnc2c1,c1ccc2[nH]nnc2c1,c1ccc2[nH]nnc2c1,0,,included_representative,0,M_2946d62ff091ec30,4229,TOX147,1,4,test
4230,TOX148,ClC(Cl)(Cl)c1ccccc1,0.0,valid,ClC(Cl)(Cl)c1ccccc1,ClC(Cl)(Cl)c1ccccc1,c1ccccc1,0,,included_representative,0,M_c1207e83adc97ce1,4230,TOX148,1,1,train
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,1,M_0688bcdda7866903,4232,TOX17250,1,2,train
4234,TOX27104,CCCC/C=C/C=C\C=O,0.0,valid,CCCC=CC=CCC=O,CCCC=CC=CCC=O,__ACYCLIC__,0,,included_representative,0,M_52c9feac8738ff8d,4234,TOX27104,1,0,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,0,M_9581bbec867a175b,4235,TOX27106,1,0,train
4236,TOX27101,CCc1nccnc1CC,0.0,valid,CCc1nccnc1CC,CCc1nccnc1CC,c1cnccn1,0,,included_representative,0,M_2f1639497332f82f,4236,TOX27101,1,3,calibration
4237,TOX828,COc1ccc(O)cc1,0.0,valid,COc1ccc(O)cc1,COc1ccc(O)cc1,c1ccccc1,0,,included_representative,0,M_0e8a5ebce8cee5b9,4237,TOX828,1,1,train
4239,TOX21528,N#Cc1ccncc1,0.0,valid,N#Cc1ccncc1,N#Cc1ccncc1,c1ccncc1,0,,included_representative,0,M_d069fb988e2e8652,4239,TOX21528,1,2,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,0,M_fd8ca9fab05d5939,4240,TOX5896,1,1,train
4241,TOX21521,NCCCN1CCOCC1,0.0,valid,NCCCN1CCOCC1,NCCCN1CCOCC1,C1COCCN1,0,,included_representative,0,M_ce56cc83b52a65d6,4241,TOX21521,1,2,train
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,0,M_d968af3b7b182b7e,4243,TOX21524,1,2,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,0,M_c1e70822ca354564,4244,TOX21527,1,3,calibration
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,0,M_6508d9ac8e505a01,4248,TOX24532,1,2,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,1,M_60410873561b8887,4249,TOX26279,1,2,train
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,0,M_c46aab0487d992b1,4253,TOX26273,1,4,test
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,0,M_ebe7696cde12fc93,4255,TOX26275,1,1,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,0,M_c9797f751bed0ef2,4256,TOX26276,1,3,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,1,M_6f5eae0300dc13b2,4257,TOX26277,1,0,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,0,M_f2fa28551043e655,4258,TOX12954,1,0,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,1,M_30d2b00154a6993b,4259,TOX27279,1,2,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,0,M_6bd87986ad1796cc,4260,TOX27278,1,3,calibration
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,0,M_802a85d881c40de9,4262,TOX27274,1,2,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,0,M_caefb483801cc9b3,4263,TOX27272,1,2,train
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,1,M_c994275595686f89,4266,TOX20720,1,1,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,0,M_d7b85abaf506f064,4267,TOX20721,1,4,test
4268,TOX20722,OC1CCC(C2CCCCC2)CC1,0.0,valid,OC1CCC(C2CCCCC2)CC1,OC1CCC(C2CCCCC2)CC1,C1CCC(C2CCCCC2)CC1,0,,included_representative,0,M_6e8da7d36b9abfbc,4268,TOX20722,1,4,test
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,0,M_a211f11b68461d7f,4271,TOX20726,1,3,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,0,M_83d78eb4b0eae9c8,4272,TOX20727,1,3,calibration
4273,TOX20728,CCCCOP(=O)(O)OCCCC,0.0,valid,CCCCOP(=O)(O)OCCCC,CCCCOP(=O)(O)OCCCC,__ACYCLIC__,0,,included_representative,0,M_1214e47c791bd152,4273,TOX20728,1,0,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,0,M_b301593dc62dba07,4274,TOX2086,1,1,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,0,M_0c8bb5ffadce070d,4275,TOX22382,1,0,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,0,M_9bf6f9657df11e3c,4276,TOX2578,1,4,test
4278,TOX26858,CCCCCCCCCCCC[n+]1ccc2ccccc2c1,1.0,valid,CCCCCCCCCCCC[n+]1ccc2ccccc2c1,CCCCCCCCCCCC[n+]1ccc2ccccc2c1,c1ccc2c[nH+]ccc2c1,0,,included_representative,1,M_182dcdc516a7ac20,4278,TOX26858,1,0,train
4279,TOX4710,CCCC(=O)Cl,0.0,valid,CCCC(=O)Cl,CCCC(=O)Cl,__ACYCLIC__,0,,included_representative,0,M_5bc59cee9ac85a26,4279,TOX4710,1,0,train
4280,TOX1543,CCCCCCCCCl,0.0,valid,CCCCCCCCCl,CCCCCCCCCl,__ACYCLIC__,0,,included_representative,0,M_4130d28545d1c245,4280,TOX1543,1,0,train
4281,TOX1544,Oc1ccccc1Cl,0.0,valid,Oc1ccccc1Cl,Oc1ccccc1Cl,c1ccccc1,0,,included_representative,0,M_cb9cc56561229a8c,4281,TOX1544,1,1,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,0,M_156a021b8c758028,4282,TOX1545,1,0,train
4283,TOX1546,O=C(O)CCCl,0.0,valid,O=C(O)CCCl,O=C(O)CCCl,__ACYCLIC__,0,,included_representative,0,M_fe7a2b3a233885ed,4283,TOX1546,1,0,train
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,0,M_a926579096e31872,4285,TOX27493,1,1,train
4286,TOX27491,CSc1cnccn1,0.0,valid,CSc1cnccn1,CSc1cnccn1,c1cnccn1,0,,included_representative,0,M_6a5a91bd4971ed00,4286,TOX27491,1,3,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,0,M_6471a9bff308d413,4287,TOX27490,1,0,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,0,M_ef92c7ba90ff70eb,4288,TOX27497,1,1,train
4289,TOX7258,CC(C)OC=O,0.0,valid,CC(C)OC=O,CC(C)OC=O,__ACYCLIC__,0,,included_representative,0,M_59ced1f44474f277,4289,TOX7258,1,0,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,0,M_aaf3cbd52bafc2fb,4290,TOX7259,1,1,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,0,M_d620ba0283a96660,4292,TOX7254,1,0,train
4293,TOX21891,c1ccc(Cc2ccccc2)cc1,0.0,valid,c1ccc(Cc2ccccc2)cc1,c1ccc(Cc2ccccc2)cc1,c1ccc(Cc2ccccc2)cc1,0,,included_representative,0,M_05784e2ddd36e417,4293,TOX21891,1,3,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,0,M_018766442b26e348,4294,TOX28585,1,3,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,0,M_c62c8858c8b2efcb,4295,TOX28586,1,3,calibration
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,0,M_cc7ff821e794b5d8,4298,TOX24606,1,1,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,1,M_03b318291766bb54,4299,TOX21897,1,4,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,0,M_4a4942d48199d515,4300,TOX24604,1,3,calibration
4301,TOX24609,N#Cc1c(F)cccc1F,0.0,valid,N#Cc1c(F)cccc1F,N#Cc1c(F)cccc1F,c1ccccc1,0,,included_representative,0,M_2db4f1ddfd4c0dc8,4301,TOX24609,1,1,train
4303,TOX3947,S=C=S,0.0,valid,S=C=S,S=C=S,__ACYCLIC__,0,,included_representative,0,M_e9583f0452f8f468,4303,TOX3947,1,0,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,0,M_411b830fbc869dc7,4304,TOX28728,1,4,test
4306,TOX21091,C1CCc2nnnn2CC1,0.0,valid,C1CCc2nnnn2CC1,C1CCc2nnnn2CC1,C1CCc2nnnn2CC1,0,,included_representative,0,M_e4114801a8fb3dec,4306,TOX21091,1,2,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,0,M_91fb2f8c70ba4433,4307,TOX28721,1,3,calibration
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,0,M_46e291cf828c3115,4309,TOX28723,1,4,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,0,M_9e8dcf5d557eade7,4310,TOX28724,1,3,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,0,M_60dc7695d54117a4,4311,TOX28725,1,2,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,0,M_390b292ea15e59dd,4312,TOX21097,1,2,train
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,0,M_c56660713cd561d5,4315,TOX27805,1,3,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,0,M_6fb62391b802e00c,4316,TOX27806,1,4,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,0,M_dfd68c12db102d38,4317,TOX8967,1,2,train
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,0,M_01034fef4b08fc14,4320,TOX6252,1,4,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,0,M_2bb47efa1c00d23d,4321,TOX6259,1,0,train
4322,TOX6258,ClCCOP(OCCCl)OCCCl,0.0,valid,ClCCOP(OCCCl)OCCCl,ClCCOP(OCCCl)OCCCl,__ACYCLIC__,0,,included_representative,0,M_d2479fc11409e28e,4322,TOX6258,1,0,train
4323,TOX5041,CCOC(=O)OCC,0.0,valid,CCOC(=O)OCC,CCOC(=O)OCC,__ACYCLIC__,0,,included_representative,0,M_864a8b1cc87098b3,4323,TOX5041,1,0,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,1,M_0a3683626fb0595a,4324,TOX5040,1,0,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,0,M_c2902c8400002e5e,4325,TOX5045,1,0,train
4327,TOX2018,CCOP(=S)(OCC)SCCSCC,0.0,valid,CCOP(=S)(OCC)SCCSCC,CCOP(=S)(OCC)SCCSCC,__ACYCLIC__,0,,included_representative,0,M_5ad447c8d94e169a,4327,TOX2018,1,0,train
4328,TOX5049,COCCOCCO,0.0,valid,COCCOCCO,COCCOCCO,__ACYCLIC__,0,,included_representative,0,M_4a00c6b3f0e780bf,4328,TOX5049,1,0,train
4329,TOX2016,C1CN2CCN1CC2,0.0,valid,C1CN2CCN1CC2,C1CN2CCN1CC2,C1CN2CCN1CC2,0,,included_representative,0,M_3ef0f72fbe0d7805,4329,TOX2016,1,3,calibration
4330,TOX2014,COc1ccc(OC)cc1,0.0,valid,COc1ccc(OC)cc1,COc1ccc(OC)cc1,c1ccccc1,0,,included_representative,0,M_69f42916e639ef2c,4330,TOX2014,1,1,train
4331,TOX2010,CCCCCCCC/C=C\CCCCCCCCO,0.0,valid,CCCCCCCC/C=C\CCCCCCCCO,CCCCCCCCC=CCCCCCCCCO,__ACYCLIC__,0,,included_representative,0,M_073f963e5bb64139,4331,TOX2010,1,0,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,0,M_f0590475bdebf30b,4332,TOX9874,1,4,test
4333,TOX3930,ClC(Cl)(Cl)Br,0.0,valid,ClC(Cl)(Cl)Br,ClC(Cl)(Cl)Br,__ACYCLIC__,0,,included_representative,0,M_04f6fc32a3d270c8,4333,TOX3930,1,0,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,0,M_1ff0292735304578,4334,TOX777,1,2,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,0,M_9fbe7469761f7b1f,4335,TOX771,1,4,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,1,M_8f5b9ecbb2c14509,4336,TOX779,1,2,train
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,0,M_9de226c3be91a310,4338,TOX3059,1,2,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,1,M_3198af504b654df0,4339,TOX3050,1,2,train
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,0,M_c61e2f9ff939dd0a,4341,TOX3057,1,4,test
4342,TOX6661,O=CC1CC=CCC1,0.0,valid,O=CC1CC=CCC1,O=CC1CC=CCC1,C1=CCCCC1,0,,included_representative,0,M_29a5cadf3184f077,4342,TOX6661,1,3,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,1,M_a323cc265d04ef6c,4343,TOX12424,1,3,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,1,M_cd3d5f9a84ef65b8,4344,TOX1239,1,3,calibration
4346,TOX6665,N#Cc1cccnc1,0.0,valid,N#Cc1cccnc1,N#Cc1cccnc1,c1ccncc1,0,,included_representative,0,M_85dd5fda68afdddc,4346,TOX6665,1,2,train
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,0,M_6ae45f433b24d674,4348,TOX25262,1,3,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,1,M_f8b3615d9555d19e,4349,TOX4608,1,3,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,0,M_312515f80564a95c,4350,TOX25267,1,3,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,0,M_70b2d740ed468d9e,4351,TOX25265,1,4,test
4353,TOX5364,O=CC=O,0.0,valid,O=CC=O,O=CC=O,__ACYCLIC__,0,,included_representative,0,M_f5db50d62d95586c,4353,TOX5364,1,0,train
4356,TOX807,Sc1nc2ccccc2s1,1.0,valid,S=c1[nH]c2ccccc2s1,S=c1[nH]c2ccccc2s1,S=c1[nH]c2ccccc2s1,0,,included_representative,1,M_f34a7af35f20b8c4,4356;5468,TOX807;TOX6035,2,0,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,0,M_8c989074bc36c962,4357,TOX2420,1,1,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,0,M_f4acb230982519fa,4358,TOX557,1,4,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,1,M_566b44e3b914a0e2,4359,TOX803,1,4,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,0,M_cfad5bc1fc79be06,4360,TOX802,1,2,train
4362,TOX809,O=S(=O)([O-])CCS,0.0,valid,O=S(=O)(O)CCS,O=S(=O)(O)CCS,__ACYCLIC__,0,,included_representative,0,M_ed9cd48f30996ba8,4362,TOX809,1,0,train
4364,TOX26042,CCCCCCCCCCCCSCCOCCO,0.0,valid,CCCCCCCCCCCCSCCOCCO,CCCCCCCCCCCCSCCOCCO,__ACYCLIC__,0,,included_representative,0,M_4210468a2d7e0e00,4364,TOX26042,1,0,train
4365,TOX26517,N=C(N)n1cccn1,0.0,valid,N=C(N)n1cccn1,N=C(N)n1cccn1,c1cn[nH]c1,0,,included_representative,0,M_5b196629d8b8b1f0,4365,TOX26517,1,4,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,0,M_8706b382457f9598,4366,TOX26516,1,0,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,0,M_6f2d747cc11c306a,4367,TOX26047,1,2,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,0,M_5ed679d9e097b0d2,4368,TOX26510,1,4,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,0,M_cb6998a250fcc77f,4369,TOX26045,1,1,train
4370,TOX26512,OCC(O)CS,0.0,valid,OCC(O)CS,OCC(O)CS,__ACYCLIC__,0,,included_representative,0,M_e89f634788003381,4370,TOX26512,1,0,train
4371,TOX29099,CC(=O)c1ccc2ccc3ccccc3c2c1,1.0,valid,CC(=O)c1ccc2ccc3ccccc3c2c1,CC(=O)c1ccc2ccc3ccccc3c2c1,c1ccc2c(c1)ccc1ccccc12,0,,included_representative,1,M_d65c238e82da16af,4371,TOX29099,1,2,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,1,M_a4a7fb129ee696ab,4372,TOX1236,1,1,train
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,0,M_3687f4fb15ba3d75,4374,TOX22602,1,2,train
4377,TOX7537,Cc1cccc(Oc2ccccc2)c1,0.0,valid,Cc1cccc(Oc2ccccc2)c1,Cc1cccc(Oc2ccccc2)c1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,0,M_d7fd9b3b544e481c,4377,TOX7537,1,2,train
4378,TOX7536,CCCCCCCCCCCCCCCCCCCl,0.0,valid,CCCCCCCCCCCCCCCCCCCl,CCCCCCCCCCCCCCCCCCCl,__ACYCLIC__,0,,included_representative,0,M_ef3cbfc094c47e96,4378,TOX7536,1,0,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,0,M_94ba12d9c0be9441,4379,TOX7826,1,2,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,0,M_44f54add4aa773f8,4380,TOX7823,1,0,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,0,M_1c83d4e4f6f97f48,4381,TOX7822,1,0,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,0,M_44ffe49135e1a6fe,4382,TOX14864,1,4,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,0,M_6452039f6291bfd0,4383,TOX27394,1,0,train
4385,TOX27644,c1ccc2cnccc2c1,0.0,valid,c1ccc2cnccc2c1,c1ccc2cnccc2c1,c1ccc2cnccc2c1,0,,included_representative,0,M_928b59c2a28e6a58,4385,TOX27644,1,3,calibration
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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,0,M_e0d3842da5b36aa7,4387,TOX27391,1,2,train
4388,TOX27641,CCCCCCCCCCCCOC(C)=O,0.0,valid,CCCCCCCCCCCCOC(C)=O,CCCCCCCCCCCCOC(C)=O,__ACYCLIC__,0,,included_representative,0,M_d333c60fe417c342,4388,TOX27641,1,0,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,0,M_fb71f2bbd881a376,4389,TOX27399,1,3,calibration
4390,TOX27648,CC(=O)OCCCc1ccccc1,0.0,valid,CC(=O)OCCCc1ccccc1,CC(=O)OCCCc1ccccc1,c1ccccc1,0,,included_representative,0,M_6fcdbfb15840c1ec,4390,TOX27648,1,1,train
4391,TOX27649,COc1ccc(COC=O)cc1,0.0,valid,COc1ccc(COC=O)cc1,COc1ccc(COC=O)cc1,c1ccccc1,0,,included_representative,0,M_504d77dd415dc793,4391,TOX27649,1,1,train
4392,TOX21774,Oc1ccc(Cl)c2c1CCC2,1.0,valid,Oc1ccc(Cl)c2c1CCC2,Oc1ccc(Cl)c2c1CCC2,c1ccc2c(c1)CCC2,0,,included_representative,1,M_2e8793702d8292a5,4392,TOX21774,1,3,calibration
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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,1,M_c417fad5099772ce,4394,TOX21772,1,3,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,1,M_4c79556cc624f23a,4395,TOX21778,1,3,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,0,M_a1d3a0af8d91ebf6,4396,TOX24247,1,3,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,0,M_dd3d2c15cfcb9575,4397,TOX27029,1,3,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,0,M_312c31415486d4e8,4398,TOX3688,1,2,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,0,M_1161ec04d8053910,4399,TOX27027,1,1,train
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,0,M_1230b9c8b252f8e9,4404,TOX2835,1,2,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,1,M_afb9184c6875164d,4405,TOX2837,1,2,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,0,M_b804d9604eef405d,4406,TOX2839,1,4,test
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,1,M_6de4c35ce2541ade,4408,TOX21985,1,4,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,0,M_19a710f78809a15a,4409,TOX25695,1,1,train
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,0,M_c113f5faa94410e3,4411,TOX1289,1,0,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,0,M_c873bbdcb23c14a3,4412,TOX1288,1,4,test
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,0,M_ae0e5c360ace485a,4414,TOX6060,1,1,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,1,M_98f437fda6a7a1cb,4415,TOX1283,1,2,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,0,M_67ff2f4909b4b142,4416,TOX1282,1,3,calibration
4417,TOX1287,O=C1CCC(=O)O1,0.0,valid,Oc1ccc(O)o1,Oc1ccc(O)o1,c1ccoc1,0,,included_representative,0,M_e8b30b2caffd7203,4417,TOX1287,1,3,calibration
4418,TOX1286,c1ccc(C2CO2)cc1,0.0,valid,c1ccc(C2CO2)cc1,c1ccc(C2CO2)cc1,c1ccc(C2CO2)cc1,0,,included_representative,0,M_0026890506bc5d25,4418,TOX1286,1,3,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,0,M_8177f0888bc2cf72,4419,TOX6068,1,2,train
4420,TOX1284,C=Cc1ccccc1,0.0,valid,C=Cc1ccccc1,C=Cc1ccccc1,c1ccccc1,0,,included_representative,0,M_5bdf773e4226f051,4420,TOX1284,1,1,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,0,M_f236d6fae6bb0c8f,4421,TOX5670,1,4,test
4422,TOX5671,C=CC(C)=O,0.0,valid,C=CC(C)=O,C=CC(C)=O,__ACYCLIC__,0,,included_representative,0,M_90879436de220b53,4422,TOX5671,1,0,train
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,0,M_a409247b38b29646,4424,TOX2959,1,0,train
4425,TOX25899,CCCCCCOc1ccccc1C(N)=O,1.0,valid,CCCCCCOc1ccccc1C(N)=O,CCCCCCOc1ccccc1C(N)=O,c1ccccc1,0,,included_representative,1,M_e518b966af1d9da8,4425,TOX25899,1,1,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,1,M_da6ae5fe9b42cc96,4426,TOX25898,1,2,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,1,M_7f4aa33b0f45bc71,4427,TOX25895,1,3,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,0,M_be64dd2a711546b3,4428,TOX25897,1,3,calibration
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,0,M_4107fed2c7135a9d,4430,TOX25891,1,0,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,0,M_4e328596c8cf757e,4431,TOX25890,1,4,test
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4433,TOX2480,CCc1cccc(O)c1,0.0,valid,CCc1cccc(O)c1,CCc1cccc(O)c1,c1ccccc1,0,,included_representative,0,M_40f8d3ff8f5753a3,4433,TOX2480,1,1,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,1,M_f4fc0bb29e3c96fa,4434,TOX16684,1,4,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,1,M_0d73e704c619b17b,4435,TOX2485,1,3,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,0,M_27f10337b2d48b94,4436,TOX2489,1,1,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,0,M_5eabb2a691c98c05,4437,TOX20554,1,4,test
4438,TOX26241,CCCCCCCCCCCCOCCCN,0.0,valid,CCCCCCCCCCCCOCCCN,CCCCCCCCCCCCOCCCN,__ACYCLIC__,0,,included_representative,0,M_9f45431cced352b6,4438,TOX26241,1,0,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,0,M_50311932283a5d06,4439,TOX25492,1,1,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,0,M_4f17b05637c23029,4440,TOX26240,1,4,test
4441,TOX28913,O=C(OCCO)c1ccccc1O,0.0,valid,O=C(OCCO)c1ccccc1O,O=C(OCCO)c1ccccc1O,c1ccccc1,0,,included_representative,0,M_31265dd1c445bab4,4441,TOX28913,1,1,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,0,M_cc663b3764c00cb5,4442,TOX28912,1,0,train
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,0,M_0f561635b7e9cad5,4445,TOX28917,1,2,train
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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,0,M_4512a4e575992453,4453,TOX25093,1,3,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,0,M_072abd367d2800e1,4454,TOX26714,1,3,calibration
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4459,TOX1027,O=NN(CCO)CCO,0.0,valid,O=NN(CCO)CCO,O=NN(CCO)CCO,__ACYCLIC__,0,,included_representative,0,M_e95d4293f7d53ed1,4459,TOX1027,1,0,train
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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,0,M_b5bc3c2f7ca3b2ee,4464,TOX1022,1,0,train
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,0,M_3abe1a990aa4b599,4466,TOX1752,1,0,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,1,M_f2ea1a61be3e7a75,4467,TOX21851,1,1,train
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4469,TOX1758,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,0.0,valid,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,__ACYCLIC__,0,,included_representative,0,M_05c07e7782df764d,4469,TOX1758,1,0,train
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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,1,M_18dfbeebe58608ac,4473,TOX2220,1,1,train
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4478,TOX24414,Nc1cc(C(=O)O)ccc1Cl,0.0,valid,Nc1cc(C(=O)O)ccc1Cl,Nc1cc(C(=O)O)ccc1Cl,c1ccccc1,0,,included_representative,0,M_38f3ba14471f59bb,4478,TOX24414,1,1,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,0,M_5219c568bbfa8821,4479,TOX3286,1,1,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,0,M_d3d6eae8c36d171e,4480,TOX3281,1,2,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,0,M_aae441076017776b,4481,TOX3280,1,3,calibration
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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,0,M_4459af535161c384,4483,TOX24411,1,4,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,0,M_46dd9cd64c12d9b5,4484,TOX12309,1,1,train
4485,TOX12303,CCCC/C=C\CCCCCCCCCC=O,0.0,valid,CCCC/C=C\CCCCCCCCCC=O,CCCCC=CCCCCCCCCCC=O,__ACYCLIC__,0,,included_representative,0,M_78b1ad6667759d86,4485,TOX12303,1,0,train
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,0,M_e365421f0376b6a2,4489,TOX122,1,4,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,0,M_782452139c6e50ec,4490,TOX123,1,4,test
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,0,M_b886c0a7b5e5cf62,4493,TOX127,1,4,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,1,M_0926443ef617a2ca,4494,TOX21188,1,1,train
4495,TOX24354,CCCCN(CCO)CCO,0.0,valid,CCCCN(CCO)CCO,CCCCN(CCO)CCO,__ACYCLIC__,0,,included_representative,0,M_539cbdc1843c13c2,4495,TOX24354,1,0,train
4496,TOX21185,N#CCc1ccc(Cl)cc1Cl,0.0,valid,N#CCc1ccc(Cl)cc1Cl,N#CCc1ccc(Cl)cc1Cl,c1ccccc1,0,,included_representative,0,M_17653827200fa5c2,4496,TOX21185,1,1,train
4498,TOX24353,CCOC(=O)Cc1ccccc1,0.0,valid,CCOC(=O)Cc1ccccc1,CCOC(=O)Cc1ccccc1,c1ccccc1,0,,included_representative,0,M_0ddecbd0bfbd93de,4498,TOX24353,1,1,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,1,M_c2c0df9e89b8a7d3,4499,TOX21547,1,1,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,0,M_22be0f43960a34c6,4500,TOX21545,1,4,test
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,0,M_d06390cfc35f7375,4502,TOX21541,1,0,train
4503,TOX5873,O=C(O)COc1ccccc1,0.0,valid,O=C(O)COc1ccccc1,O=C(O)COc1ccccc1,c1ccccc1,0,,included_representative,0,M_b6723bd9c5f60d19,4503,TOX5873,1,1,train
4504,TOX29392,c1ccc2nccnc2c1,0.0,valid,c1ccc2nccnc2c1,c1ccc2nccnc2c1,c1ccc2nccnc2c1,0,,included_representative,0,M_b7224916c5d8f3c2,4504,TOX29392,1,4,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,0,M_53a8199aaee4e126,4505,TOX29393,1,2,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,1,M_9098375a1d2ae5c0,4506,TOX29390,1,4,test
4507,TOX29391,O=C1c2ccccc2Cc2ccccc21,1.0,valid,O=C1c2ccccc2Cc2ccccc21,O=C1c2ccccc2Cc2ccccc21,O=C1c2ccccc2Cc2ccccc21,0,,included_representative,1,M_30aeb0d583a4b9b8,4507,TOX29391,1,2,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,0,M_f6737fcbc86bb922,4508,TOX25699,1,4,test
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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,0,M_82d2fe6f764dcf4f,4510,TOX17750,1,1,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,0,M_3c55cf5b66001c82,4511,TOX6837,1,0,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,0,M_291b3eeacfce5f2c,4512,TOX6830,1,0,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,0,M_b50ec532dcd59609,4513,TOX6838,1,0,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,0,M_930c0817a9f576af,4514,TOX16105,1,3,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,1,M_d398c4893b3a70ad,4515,TOX3201,1,0,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,0,M_afb64d4dd3d69b6a,4516,TOX3200,1,3,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,0,M_b947747a5609bcfe,4517,TOX26700,1,2,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,0,M_f9fbd1ad19e87f14,4518,TOX26701,1,3,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,0,M_cff0c8d4372f02c1,4519,TOX26702,1,2,train
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,0,M_8c4f82ab5d4d1502,4521,TOX26706,1,0,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,0,M_c5b7f3881949452b,4522,TOX26259,1,2,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,0,M_4ea8a84eba349dce,4523,TOX26256,1,1,train
4524,TOX26709,CC1CCCCN1CCCOC(=O)c1ccccc1,0.0,valid,CC1CCCCN1CCCOC(=O)c1ccccc1,CC1CCCCN1CCCOC(=O)c1ccccc1,O=C(OCCCN1CCCCC1)c1ccccc1,0,,included_representative,0,M_ec6981c2500d0a31,4524,TOX26709,1,3,calibration
4526,TOX26255,C(=Cc1ccncc1)c1ccccc1,1.0,valid,C(=Cc1ccncc1)c1ccccc1,C(=Cc1ccncc1)c1ccccc1,C(=Cc1ccncc1)c1ccccc1,0,,included_representative,1,M_ba8be2773fe52e01,4526,TOX26255,1,2,train
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,1,M_9f4ea2ee96ba096a,4528,TOX26253,1,4,test
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,0,M_f49924a264032588,4530,TOX26251,1,4,test
4532,TOX22014,ON=CC=NO,0.0,valid,ON=CC=NO,ON=CC=NO,__ACYCLIC__,0,,included_representative,0,M_195b0696c71c41fa,4532,TOX22014,1,0,train
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,1,M_de53b5d841efafc1,4535,TOX27254,1,4,test
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,0,M_9f37f833db779728,4541,TOX27258,1,4,test
4543,TOX20707,CCCCCc1ccc(N)cc1,0.0,valid,CCCCCc1ccc(N)cc1,CCCCCc1ccc(N)cc1,c1ccccc1,0,,included_representative,0,M_4f763947b136feb8,4543,TOX20707,1,1,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,0,M_a7301a22f6e9a23b,4544,TOX20705,1,3,calibration
4545,TOX20702,Cc1ccc(Cl)cc1Cl,0.0,valid,Cc1ccc(Cl)cc1Cl,Cc1ccc(Cl)cc1Cl,c1ccccc1,0,,included_representative,0,M_20b0688b5100af7f,4545,TOX20702,1,1,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,0,M_bba74c38626cfccc,4546,TOX20703,1,1,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,0,M_2deb43adabdf36e2,4547,TOX20700,1,1,train
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,0,M_61a8fa213974c15c,4550,TOX4081,1,2,train
4552,TOX4087,CCOCCO,0.0,valid,CCOCCO,CCOCCO,__ACYCLIC__,0,,included_representative,0,M_6f2723925ee808cd,4552,TOX4087,1,0,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,0,M_61ed3c316fd6afb6,4553,TOX4085,1,0,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,0,M_5d66c8a4e5a17944,4554,TOX1411,1,0,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,0,M_8fbf0cfb4a436756,4555,TOX1414,1,0,train
4556,TOX10428,O=Cc1ccc(CO)o1,0.0,valid,O=Cc1ccc(CO)o1,O=Cc1ccc(CO)o1,c1ccoc1,0,,included_representative,0,M_96226ba065521a24,4556,TOX10428,1,3,calibration
4558,TOX1562,N#CC(Cl)Cl,0.0,valid,N#CC(Cl)Cl,N#CC(Cl)Cl,__ACYCLIC__,0,,included_representative,0,M_874e50eba4598358,4558,TOX1562,1,0,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,1,M_d92c52b2256ace9f,4559,TOX1563,1,1,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,0,M_2629d322a21b87d0,4560,TOX1561,1,0,train
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,0,M_da2763cf0195291d,4562,TOX24621,1,0,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,0,M_a020ff6fe6020ee3,4563,TOX24620,1,1,train
4564,TOX24623,C=CC(=O)OCCCCO,0.0,valid,C=CC(=O)OCCCCO,C=CC(=O)OCCCCO,__ACYCLIC__,0,,included_representative,0,M_ef0f6f2585fe5726,4564,TOX24623,1,0,train
4566,TOX24625,O=CN(CCO)CCO,0.0,valid,O=CN(CCO)CCO,O=CN(CCO)CCO,__ACYCLIC__,0,,included_representative,0,M_4f501be8fcbeaa77,4566,TOX24625,1,0,train
4567,TOX24624,C=CC(=O)OCCCCCCCC,0.0,valid,C=CC(=O)OCCCCCCCC,C=CC(=O)OCCCCCCCC,__ACYCLIC__,0,,included_representative,0,M_b6f68a1d30cf15d2,4567,TOX24624,1,0,train
4568,TOX24627,On1nnc2ccccc21,0.0,valid,On1nnc2ccccc21,On1nnc2ccccc21,c1ccc2[nH]nnc2c1,0,,included_representative,0,M_c9957317b1444b67,4568,TOX24627,1,4,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,0,M_46fa2f04666bc41e,4569,TOX24626,1,4,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,0,M_f3cf08db4bff496e,4570,TOX28708,1,4,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,0,M_2fd506504f46788f,4571,TOX28709,1,4,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,1,M_4edcfe107345c26e,4572,TOX28706,1,0,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,0,M_5d3e1a462960cc7e,4573,TOX28707,1,2,train
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,0,M_e6039cf24ee80ac1,4575,TOX28705,1,2,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,0,M_2bf2c26a1a2565e7,4576,TOX28702,1,2,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,0,M_9d5b2e3a520bd7c4,4577,TOX28703,1,1,train
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,0,M_966c4756568ce338,4579,TOX28701,1,3,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,0,M_06db4b6cb0949cb6,4580,TOX27822,1,3,calibration
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,0,M_8506e13d079f3dec,4582,TOX27820,1,4,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,1,M_d8f3c16b0bf51376,4583,TOX27821,1,4,test
4584,TOX27826,C#CCN[C@@H]1CCc2ccccc21,0.0,valid,C#CCN[C@@H]1CCc2ccccc21,C#CCNC1CCc2ccccc21,c1ccc2c(c1)CCC2,0,,included_representative,0,M_b2dbfad259954202,4584,TOX27826,1,3,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,0,M_4b79c8bf8462b9e4,4585,TOX27827,1,4,test
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,0,M_7ad4570e274b253e,4587,TOX27825,1,3,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,0,M_e0f950bf506f4d17,4588,TOX27828,1,2,train
4590,TOX6238,CN(C)C,0.0,valid,CN(C)C,CN(C)C,__ACYCLIC__,0,,included_representative,0,M_fbcca452e2f4ee53,4590,TOX6238,1,0,train
4593,TOX9910,CC=C(Cl)Cl,0.0,valid,CC=C(Cl)Cl,CC=C(Cl)Cl,__ACYCLIC__,0,,included_representative,0,M_cb705f74200e48ba,4593,TOX9910,1,0,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,0,M_6752983ad11a4ae2,4594,TOX6235,1,3,calibration
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,0,M_f17354c378e47218,4596,TOX5023,1,2,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,1,M_eff858d778beecc6,4597,TOX5021,1,3,calibration
4599,TOX27,C=CC(N)=O,0.0,valid,C=CC(N)=O,C=CC(N)=O,__ACYCLIC__,0,,included_representative,0,M_70c3bf5054d2b2b9,4599,TOX27,1,0,train
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,0,M_9ba2f246b2153c47,4601;6563,TOX22;TOX3853,2,2,train
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4605,TOX29,C=CC#N,0.0,valid,C=CC#N,C=CC#N,__ACYCLIC__,0,,included_representative,0,M_656b0c52e9f8a3f5,4605,TOX29,1,0,train
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4610,TOX716,Oc1ccc(O)cc1,0.0,valid,Oc1ccc(O)cc1,Oc1ccc(O)cc1,c1ccccc1,0,,included_representative,0,M_cd6fbb7e874f775d,4610,TOX716,1,1,train
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,0,M_96280a59be910e08,4612,TOX26674,1,2,train
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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,1,M_f71ebe3cd893022e,4615,TOX3368,1,3,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,0,M_d550eeebdfd11ef5,4616,TOX12442,1,4,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,0,M_331058ec8f529438,4617,TOX25280,1,4,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,0,M_4c9c9c8c56999749,4618,TOX25281,1,2,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,0,M_57d38138a8f0a251,4619,TOX24752,1,0,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,0,M_00f57b5a872a792a,4620,TOX25287,1,4,test
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,0,M_cd35089bdaa37357,4622,TOX6641,1,1,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,0,M_35dc40998d8ed5fc,4623,TOX6647,1,1,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,0,M_bb7748a94b7d851a,4624,TOX6645,1,1,train
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,0,M_17334d08abf1d7a4,4627,TOX24759,1,0,train
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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,0,M_fa39d7c0aafb64fa,4630,TOX3815,1,0,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,1,M_9c529de7d8a3579c,4631,TOX827,1,3,calibration
4632,TOX826,COc1cccc(O)c1O,0.0,valid,COc1cccc(O)c1O,COc1cccc(O)c1O,c1ccccc1,0,,included_representative,0,M_42450ec1564bcf6b,4632,TOX826,1,1,train
4633,TOX825,COc1cc2c(cc1N)oc1ccccc12,1.0,valid,COc1cc2c(cc1N)oc1ccccc12,COc1cc2c(cc1N)oc1ccccc12,c1ccc2c(c1)oc1ccccc12,0,,included_representative,1,M_c904dc74429a6a74,4633,TOX825,1,0,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,0,M_585572f371657c1c,4634,TOX822,1,2,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,0,M_ad8c170394bb6320,4635,TOX820,1,2,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,1,M_568d8466aaefbe99,4636,TOX13757,1,0,train
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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,1,M_b24a61b47ead3269,4640,TOX2938,1,2,train
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4644,TOX4869,CC(C)(OO)c1ccccc1,0.0,valid,CC(C)(OO)c1ccccc1,CC(C)(OO)c1ccccc1,c1ccccc1,0,,included_representative,0,M_a7bb5bc451986ead,4644,TOX4869,1,1,train
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4650,TOX7513,C=CS(=O)(=O)[O-],0.0,valid,C=CS(=O)(=O)O,C=CS(=O)(=O)O,__ACYCLIC__,0,,included_representative,0,M_a7381661bfdb3e2f,4650,TOX7513,1,0,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,0,M_10a91420e161f71e,4651,TOX7512,1,0,train
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,0,M_b8c56039a77fb576,4654,TOX21280,1,4,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,0,M_539fcfc4df04b5a7,4655,TOX14844,1,3,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,0,M_bd05785ebc145bc8,4656,TOX26061,1,4,test
4659,TOX20295,CCCOC(=O)NCCCN(C)C,0.0,valid,CCCOC(=O)NCCCN(C)C,CCCOC(=O)NCCCN(C)C,__ACYCLIC__,0,,included_representative,0,M_ce13bab3154fe258,4659,TOX20295,1,0,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,0,M_03b9e2ff55c58bca,4660,TOX26067,1,4,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,0,M_e66aba9ba2f1201e,4661,TOX26066,1,1,train
4662,TOX27628,C1CCC(SSC2CCCCC2)CC1,0.0,valid,C1CCC(SSC2CCCCC2)CC1,C1CCC(SSC2CCCCC2)CC1,C1CCC(SSC2CCCCC2)CC1,0,,included_representative,0,M_d5ff2591f8295a49,4662,TOX27628,1,2,train
4663,TOX27629,CCCCCCCCCC(C)C=O,0.0,valid,CCCCCCCCCC(C)C=O,CCCCCCCCCC(C)C=O,__ACYCLIC__,0,,included_representative,0,M_445e4da686ebd772,4663,TOX27629,1,0,train
4664,TOX10162,CC(=O)c1nccs1,0.0,valid,CC(=O)c1nccs1,CC(=O)c1nccs1,c1cscn1,0,,included_representative,0,M_a174d0b28b55e9db,4664,TOX10162,1,2,train
4665,TOX27624,C=CCCCCCCCCC(=O)OCCCC,0.0,valid,C=CCCCCCCCCC(=O)OCCCC,C=CCCCCCCCCC(=O)OCCCC,__ACYCLIC__,0,,included_representative,0,M_f4d39e5ddbbc1610,4665,TOX27624,1,0,train
4666,TOX27622,O=C1CCCCCCCCCCCCCCCO1,0.0,valid,O=C1CCCCCCCCCCCCCCCO1,O=C1CCCCCCCCCCCCCCCO1,O=C1CCCCCCCCCCCCCCCO1,0,,included_representative,0,M_49c74eb0efaecadf,4666,TOX27622,1,2,train
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4668,TOX21759,CCCCCCCCCCCCCCCC[N+](C)(C)CC,1.0,valid,CCCCCCCCCCCCCCCC[N+](C)(C)CC,CCCCCCCCCCCCCCCC[N+](C)(C)CC,__ACYCLIC__,0,,included_representative,1,M_ea29c43bde3f3841,4668,TOX21759,1,0,train
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4698,TOX5617,Cc1c[nH]cn1,0.0,valid,Cc1c[nH]cn1,Cc1c[nH]cn1,c1c[nH]cn1,0,,included_representative,0,M_0145231e8c616e4a,4698,TOX5617,1,4,test
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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,0,M_e17aa998c95141b4,4717,TOX25709,1,3,calibration
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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,1,M_09f0e1e3b06521bf,4723,TOX14210,1,1,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,1,M_6398ed9cbca02f94,4724,TOX28939,1,2,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,1,M_db17f2bdc99764bf,4725,TOX28931,1,4,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,0,M_b74815533e364c37,4726,TOX28930,1,2,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,0,M_bf13bb3ae9314b43,4727,TOX28933,1,3,calibration
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,0,M_527901e2c42c2246,4729,TOX28935,1,3,calibration
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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,0,M_c49b034cf58a0b17,4733,TOX4696,1,0,train
4734,TOX4692,CC(C)(C)OCC1CO1,0.0,valid,CC(C)(C)OCC1CO1,CC(C)(C)OCC1CO1,C1CO1,0,,included_representative,0,M_b8ca18aad99c66c4,4734,TOX4692,1,4,test
4735,TOX4691,CCCCOCC1CO1,0.0,valid,CCCCOCC1CO1,CCCCOCC1CO1,C1CO1,0,,included_representative,0,M_29f7dad58bd0f763,4735,TOX4691,1,4,test
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,0,M_fb33eac31d54d0d9,4738,TOX4699,1,1,train
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,0,M_85a2d0e5de4796db,4740,TOX7356,1,0,train
4741,TOX7352,CCCCCCCCCCCl,0.0,valid,CCCCCCCCCCCl,CCCCCCCCCCCl,__ACYCLIC__,0,,included_representative,0,M_bca1aa12d025f4be,4741,TOX7352,1,0,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,0,M_537909939d972fe3,4742,TOX3519,1,3,calibration
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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,0,M_8325d34caa49fb71,4746,TOX4523,1,4,test
4747,TOX4522,CCCCCON=O,0.0,valid,CCCCCON=O,CCCCCON=O,__ACYCLIC__,0,,included_representative,0,M_71c78c0727d966c5,4747,TOX4522,1,0,train
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4754,TOX24470,CCC(=O)c1ccccc1,0.0,valid,CCC(=O)c1ccccc1,CCC(=O)c1ccccc1,c1ccccc1,0,,included_representative,0,M_3de1d2193c174e42,4754,TOX24470,1,1,train
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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,0,M_0d0dbbd9de74206f,4757,TOX24473,1,1,train
4759,TOX24479,CCO[Si](CCCS)(OCC)OCC,0.0,valid,CCO[Si](CCCS)(OCC)OCC,CCO[Si](CCCS)(OCC)OCC,__ACYCLIC__,0,,included_representative,0,M_7a6cefa2368de2a7,4759,TOX24479,1,0,train
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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,1,M_6687c6375359e096,4767,TOX450,1,3,calibration
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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,1,M_72b93948cad72955,4770,TOX458,1,2,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,0,M_a7a81ce52b9c8431,4771,TOX459,1,0,train
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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,1,M_e6dbbaa8f08683ee,4775,TOX26309,1,0,train
4776,TOX24309,c1cnc2c(c1)ccc1cccnc12,0.0,valid,c1cnc2c(c1)ccc1cccnc12,c1cnc2c(c1)ccc1cccnc12,c1cnc2c(c1)ccc1cccnc12,0,,included_representative,0,M_0de407e41eb32f1e,4776,TOX24309,1,4,test
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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,1,M_27c84350c67b80e8,4784,TOX12589,1,4,test
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,0,M_54b775d611ebb6e1,4786,TOX4981,1,1,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,0,M_ffc15f3965a66413,4787,TOX4980,1,1,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,1,M_5db490ac38a6f4e4,4788,TOX4986,1,2,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,0,M_cff874d49fb13243,4789,TOX4985,1,4,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,0,M_b15dcc9db4527031,4790,TOX5580,1,0,train
4792,TOX8005,O=Cc1cccc(Oc2ccccc2)c1,0.0,valid,O=Cc1cccc(Oc2ccccc2)c1,O=Cc1cccc(Oc2ccccc2)c1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,0,M_da91d9a2b8ff0f36,4792,TOX8005,1,2,train
4793,TOX5587,CC(C=O)=Cc1ccccc1,0.0,valid,CC(C=O)=Cc1ccccc1,CC(C=O)=Cc1ccccc1,c1ccccc1,0,,included_representative,0,M_7f0286327c85becb,4793,TOX5587,1,1,train
4794,TOX5588,Cc1ccc2oc(=O)ccc2c1,0.0,valid,Cc1ccc2oc(=O)ccc2c1,Cc1ccc2oc(=O)ccc2c1,O=c1ccc2ccccc2o1,0,,included_representative,0,M_0bae08d08c5b000e,4794,TOX5588,1,4,test
4796,TOX21672,CCOC(=S)SSC(=S)OCC,0.0,valid,CCOC(=S)SSC(=S)OCC,CCOC(=S)SSC(=S)OCC,__ACYCLIC__,0,,included_representative,0,M_f1cc275f5446f9d7,4796,TOX21672,1,0,train
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,0,M_e1007ff4a5f4f912,4801,TOX27283,1,2,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,1,M_b646c3736ff5b11f,4802,TOX26234,1,3,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,0,M_06206e9f9297ee56,4803,TOX26727,1,2,train
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,0,M_20eb3726ab762681,4805,TOX26725,1,2,train
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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,0,M_45cb767b6ccfd6d3,4808;6719,TOX26720;TOX28629,2,0,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,0,M_e59e6c8153a13160,4809,TOX26721,1,4,test
4810,TOX26238,CN(Cc1ccccc1)Cc1ccccc1,0.0,valid,CN(Cc1ccccc1)Cc1ccccc1,CN(Cc1ccccc1)Cc1ccccc1,c1ccc(CNCc2ccccc2)cc1,0,,included_representative,0,M_d86cdb1f75bfb8d0,4810,TOX26238,1,3,calibration
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,0,M_07e4b0c3a40228e7,4813,TOX26729,1,4,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,0,M_d72ee934d45647f2,4814,TOX4320,1,1,train
4815,TOX22038,CCCCCCCOC(=O)CCC,0.0,valid,CCCCCCCOC(=O)CCC,CCCCCCCOC(=O)CCC,__ACYCLIC__,0,,included_representative,0,M_af531569f4f58f77,4815,TOX22038,1,0,train
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,0,M_ecb869f81bda6ecb,4817,TOX7982,1,0,train
4818,TOX7983,CCC(O)OCCCOC,0.0,valid,CCC(O)OCCCOC,CCC(O)OCCCOC,__ACYCLIC__,0,,included_representative,0,M_7d4567b4da7f384f,4818,TOX7983,1,0,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,0,M_98195c408e569e2c,4819,TOX7981,1,2,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,1,M_d8f567c481764446,4820,TOX4064,1,2,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,0,M_e2cc0d80da7b86d3,4821,TOX4065,1,1,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,1,M_44a28d359c25560b,4822,TOX4066,1,1,train
4824,TOX4062,Cc1ccc(O)cc1C,0.0,valid,Cc1ccc(O)cc1C,Cc1ccc(O)cc1C,c1ccccc1,0,,included_representative,0,M_efbf1bd3f7eb5b95,4824,TOX4062,1,1,train
4825,TOX4063,Cc1cccc(C)c1O,0.0,valid,Cc1cccc(C)c1O,Cc1cccc(C)c1O,c1ccccc1,0,,included_representative,0,M_637d03ff9811d980,4825,TOX4063,1,1,train
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,0,M_54b0ffdfef540d7f,4835,TOX7,1,4,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,0,M_2908012d4d1af71b,4836,TOX6,1,1,train
4837,TOX5,CC(N)=O,0.0,valid,CC(N)=O,CC(N)=O,__ACYCLIC__,0,,included_representative,0,M_a73c29e3e916dacc,4837,TOX5,1,0,train
4838,TOX2,CC=O,1.0,valid,CC=O,CC=O,__ACYCLIC__,0,,included_representative,1,M_540cc0181e112b38,4838,TOX2,1,0,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,0,M_e32990e9ef09d7a5,4839,TOX20765,1,0,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,1,M_330c160a80e354ea,4840,TOX20767,1,4,test
4842,TOX9,CC#N,0.0,valid,CC#N,CC#N,__ACYCLIC__,0,,included_representative,0,M_fdd689a8c9458d0c,4842,TOX9,1,0,train
4844,TOX24869,c1ccc(CCCc2ccncc2)cc1,1.0,valid,c1ccc(CCCc2ccncc2)cc1,c1ccc(CCCc2ccncc2)cc1,c1ccc(CCCc2ccncc2)cc1,0,,included_representative,1,M_98babf13e4f7d7fa,4844,TOX24869,1,2,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,0,M_ddace9cc97a30ce4,4845,TOX24868,1,1,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,0,M_40a8463c2f608f41,4846,TOX28544,1,3,calibration
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,0,M_e17f3588d34168bb,4848,TOX28898,1,0,train
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,0,M_6d3e45ec6237c38a,4850,TOX24863,1,0,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,0,M_6f9838d1e31534fc,4851,TOX28549,1,4,test
4853,TOX24860,Cc1cccc(N)n1,0.0,valid,Cc1cccc(N)n1,Cc1cccc(N)n1,c1ccncc1,0,,included_representative,0,M_6c9211c9bde17890,4853,TOX24860,1,2,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,0,M_935aa2abb30a98f8,4854,TOX24867,1,0,train
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,0,M_85a2bc9fd3ea4cf6,4856,TOX28890,1,4,test
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,0,M_274b26f42f877c8b,4858,TOX1002,1,1,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,0,M_69c5faee86ea9f38,4859,TOX28764,1,3,calibration
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,0,M_0f4a3c71995b3fee,4861,TOX28760,1,4,test
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,0,M_5bb3f61fdc104d38,4863,TOX28762,1,3,calibration
4864,TOX28763,CC(COc1ccccc1)NN,0.0,valid,CC(COc1ccccc1)NN,CC(COc1ccccc1)NN,c1ccccc1,0,,included_representative,0,M_768b3ba26af4f69b,4864,TOX28763,1,1,train
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,0,M_673fdaf0733678e3,4866,TOX28769,1,1,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,0,M_dd70801a3dbb4d08,4867,TOX9247,1,1,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,1,M_e1df6b91b8ad46b9,4868,TOX6214,1,0,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,0,M_9a420f6df288969a,4869,TOX9244,1,3,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,1,M_2a9a000bccff91bb,4870,TOX9241,1,0,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,0,M_c57d2273a6e07dbe,4871,TOX9240,1,0,train
4874,TOX5005,Oc1ccc(Cl)c(Cl)c1,1.0,valid,Oc1ccc(Cl)c(Cl)c1,Oc1ccc(Cl)c(Cl)c1,c1ccccc1,0,,included_representative,1,M_8a7ad5fc301d54be,4874,TOX5005,1,1,train
4875,TOX5004,Oc1c(Cl)cccc1Cl,0.0,valid,Oc1c(Cl)cccc1Cl,Oc1c(Cl)cccc1Cl,c1ccccc1,0,,included_representative,0,M_232c83c93a0ac5b7,4875,TOX5004,1,1,train
4876,TOX2051,Cc1ccccc1C=O,0.0,valid,Cc1ccccc1C=O,Cc1ccccc1C=O,c1ccccc1,0,,included_representative,0,M_55a2d6ea5f21bc47,4876,TOX2051,1,1,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,1,M_4c873588fad59471,4877,TOX5006,1,1,train
4878,TOX5001,Oc1cccc(Cl)c1Cl,1.0,valid,Oc1cccc(Cl)c1Cl,Oc1cccc(Cl)c1Cl,c1ccccc1,0,,included_representative,1,M_010de4da9e7e3f71,4878,TOX5001,1,1,train
4879,TOX2056,Clc1cccc(Cl)c1,0.0,valid,Clc1cccc(Cl)c1,Clc1cccc(Cl)c1,c1ccccc1,0,,included_representative,0,M_d1bc7839b699642e,4879,TOX2056,1,1,train
4880,TOX5003,Oc1cc(Cl)ccc1Cl,1.0,valid,Oc1cc(Cl)ccc1Cl,Oc1cc(Cl)ccc1Cl,c1ccccc1,0,,included_representative,1,M_84ed092c4a86fab6,4880,TOX5003,1,1,train
4881,TOX2058,CCCCSCCCC,0.0,valid,CCCCSCCCC,CCCCSCCCC,__ACYCLIC__,0,,included_representative,0,M_69a81224b912bdc0,4881,TOX2058,1,0,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,1,M_e21f74ff2ce80e80,4882,TOX4157,1,1,train
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,0,M_22f85806193111c4,4884,TOX25112,1,3,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,0,M_dee097a2f3d7e55e,4885,TOX25114,1,2,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,0,M_6feb12185b505b7b,4886,TOX4152,1,3,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,0,M_2ea0156e484b75cd,4887,TOX25116,1,3,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,0,M_5ce4e7eeb85f84b8,4888,TOX25117,1,3,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,0,M_14b9bbd032adfcfc,4889,TOX25118,1,4,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,0,M_5efebceecdbf437c,4890,TOX25119,1,3,calibration
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,0,M_c60a7e4a016ee82a,4893,TOX738,1,2,train
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4896,TOX730,Oc1cccc2cccnc12,0.0,valid,Oc1cccc2cccnc12,Oc1cccc2cccnc12,c1ccc2ncccc2c1,0,,included_representative,0,M_64ea0c1a0edd331c,4896,TOX730,1,2,train
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4922,TOX1832,Cc1ccc(N(C)C)cc1,0.0,valid,Cc1ccc(N(C)C)cc1,Cc1ccc(N(C)C)cc1,c1ccccc1,0,,included_representative,0,M_904a7fb4e0dd31cc,4922,TOX1832,1,1,train
4925,TOX6145,c1ccsc1,0.0,valid,c1ccsc1,c1ccsc1,c1ccsc1,0,,included_representative,0,M_5ee447ccf47cda95,4925,TOX6145,1,4,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,0,M_aa4d4b77875e23d8,4926,TOX3094,1,3,calibration
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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,0,M_7543525c34eeafad,4930;6965,TOX24475;TOX24384,2,4,test
4932,TOX7570,COC1CCC=CO1,0.0,valid,COC1CCC=CO1,COC1CCC=CO1,C1=COCCC1,0,,included_representative,0,M_2eed19a1c9451b23,4932,TOX7570,1,3,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,0,M_09b2a57500ab8c8c,4933,TOX7577,1,0,train
4934,TOX7579,OCCOCCOCCOCCOCCO,0.0,valid,OCCOCCOCCOCCOCCO,OCCOCCOCCOCCOCCO,__ACYCLIC__,0,,included_representative,0,M_78bfe2fd96eab10b,4934,TOX7579,1,0,train
4935,TOX24471,COC(=O)c1cccnc1,0.0,valid,COC(=O)c1cccnc1,COC(=O)c1cccnc1,c1ccncc1,0,,included_representative,0,M_77d8a2691cabdc2e,4935,TOX24471,1,2,train
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4938,TOX26007,CNCc1ccccc1,0.0,valid,CNCc1ccccc1,CNCc1ccccc1,c1ccccc1,0,,included_representative,0,M_6c26fecda00a68a0,4938,TOX26007,1,1,train
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4942,TOX27601,CC(C)(O)Cc1ccccc1,0.0,valid,CC(C)(O)Cc1ccccc1,CC(C)(O)Cc1ccccc1,c1ccccc1,0,,included_representative,0,M_5a76a9061559d5cf,4942,TOX27601,1,1,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,0,M_7c5be3e01517eaea,4943,TOX27606,1,1,train
4945,TOX27604,CCCC(=O)OCCc1ccccc1,0.0,valid,CCCC(=O)OCCc1ccccc1,CCCC(=O)OCCc1ccccc1,c1ccccc1,0,,included_representative,0,M_eafd1163c90913fb,4945,TOX27604,1,1,train
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,0,M_9c8c758478f69c00,4947,TOX27358,1,4,test
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4950,TOX27609,CCCCC1CCC(=O)O1,0.0,valid,CCCCC1CCC(=O)O1,CCCCC1CCC(=O)O1,O=C1CCCO1,0,,included_representative,0,M_98c90c7e65fad889,4950,TOX27609,1,2,train
4951,TOX25779,NCCS,0.0,valid,NCCS,NCCS,__ACYCLIC__,0,,included_representative,0,M_c06d63669cfde8c7,4951,TOX25779,1,0,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,0,M_1a59d58a780348ea,4952,TOX2871,1,3,calibration
4953,TOX2870,N[C@@H]1CONC1=O,0.0,valid,NC1CONC1=O,NC1CONC1=O,O=C1CCON1,0,,included_representative,0,M_0adce2ce09f77534,4953,TOX2870,1,3,calibration
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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,0,M_8cbcb186e038a5a0,4957,TOX26627,1,3,calibration
4958,TOX26194,O=C1CCCCC1CN1CCCCC1,0.0,valid,O=C1CCCCC1CN1CCCCC1,O=C1CCCCC1CN1CCCCC1,O=C1CCCCC1CN1CCCCC1,0,,included_representative,0,M_f6234f8ca1dc58af,4958,TOX26194,1,4,test
4961,TOX9036,CCCCCCCc1ccc(O)cc1,1.0,valid,CCCCCCCc1ccc(O)cc1,CCCCCCCc1ccc(O)cc1,c1ccccc1,0,,included_representative,1,M_8d05c407e75e9185,4961,TOX9036,1,1,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,0,M_22185bb7a58236fe,4962,TOX26196,1,3,calibration
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,0,M_ba9d1bb652e223c2,4964,TOX2918,1,0,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,0,M_2b2a3b58580b134b,4965,TOX5639,1,1,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,0,M_9b966b43664a57b3,4966;6345,TOX2912;TOX28886,2,1,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,0,M_a9bbc69cea45d149,4967,TOX5633,1,1,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,0,M_a3dab45fca948729,4968,TOX2910,1,3,calibration
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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,0,M_9d74139dbe23507b,4970,TOX2914,1,4,test
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4988,TOX28958,O=C(O)c1ccccc1S,0.0,valid,O=C(O)c1ccccc1S,O=C(O)c1ccccc1S,c1ccccc1,0,,included_representative,0,M_0b45e4c87623aa74,4988,TOX28958,1,1,train
4989,TOX24985,C=COCCOCCOC=C,0.0,valid,C=COCCOCCOC=C,C=COCCOCCOC=C,__ACYCLIC__,0,,included_representative,0,M_e8c520ba3a293f6a,4989,TOX24985,1,0,train
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4993,TOX24981,O=P(O)(O)Oc1ccccc1,0.0,valid,O=P(O)(O)Oc1ccccc1,O=P(O)(O)Oc1ccccc1,c1ccccc1,0,,included_representative,0,M_3f1e715b3ea39c57,4993,TOX24981,1,1,train
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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,1,M_8876edb384ccf0fb,5007,TOX25851,1,1,train
5008,TOX1790,O=[N+]([O-])c1ccccc1O,0.0,valid,O=[N+]([O-])c1ccccc1O,O=[N+]([O-])c1ccccc1O,c1ccccc1,0,,included_representative,0,M_1ea98b6395e7bfaa,5008;5063,TOX1790;TOX15616,2,1,train
5009,TOX1793,Oc1cccc2ccccc12,1.0,valid,Oc1cccc2ccccc12,Oc1cccc2ccccc12,c1ccc2ccccc2c1,0,,included_representative,1,M_f01d5eea6944d14f,5009,TOX1793,1,4,test
5010,TOX1060,O=NN1CCCCC1,0.0,valid,O=NN1CCCCC1,O=NN1CCCCC1,C1CCNCC1,0,,included_representative,0,M_bd8014e536457362,5010,TOX1060,1,4,test
5011,TOX1795,O=c1c2ccccc2oc2ccccc12,0.0,valid,O=c1c2ccccc2oc2ccccc12,O=c1c2ccccc2oc2ccccc12,O=c1c2ccccc2oc2ccccc12,0,,included_representative,0,M_5464dd1c03231261,5011,TOX1795,1,2,train
5012,TOX1065,Cc1ccccc1N=O,0.0,valid,Cc1ccccc1N=O,Cc1ccccc1N=O,c1ccccc1,0,,included_representative,0,M_da57761d5c394752,5012,TOX1065,1,1,train
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,0,M_7b384a95b812e6b0,5014,TOX694,1,0,train
5015,TOX696,CCCCCC(N)=O,0.0,valid,CCCCCC(N)=O,CCCCCC(N)=O,__ACYCLIC__,0,,included_representative,0,M_81abbe96a2364181,5015,TOX696,1,0,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,1,M_e38f8d785d846fdd,5016,TOX697,1,1,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,1,M_41cf93705215b50f,5017,TOX690,1,3,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,0,M_21680b527e35f1d2,5018,TOX7086,1,0,train
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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,0,M_1aa6d47a8b92e9b7,5022,TOX2267,1,0,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,0,M_38c431fa0bf552be,5023,TOX24328,1,3,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,0,M_4a1b4824ef248756,5024,TOX3792,1,1,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,0,M_05d7a12aadd8163c,5025,TOX24458,1,3,calibration
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,0,M_da5e4ae9d5a52ea2,5029,TOX21133,1,1,train
5030,TOX24450,CCCOC(OCCC)OCCC,0.0,valid,CCCOC(OCCC)OCCC,CCCOC(OCCC)OCCC,__ACYCLIC__,0,,included_representative,0,M_57a48918a3e1ce14,5030,TOX24450,1,0,train
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,0,M_b17903289da47204,5032,TOX24456,1,2,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,0,M_b88c5257c97de4a4,5033,TOX21137,1,0,train
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,0,M_e001b6b4a769eca2,5035,TOX24455,1,0,train
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,0,M_478e82ef4c753570,5039,TOX25585,1,4,test
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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,0,M_f9c330ac5d2c137c,5050,TOX5830,1,0,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,0,M_1fc3c52caa6e2d4c,5051,TOX3132,1,3,calibration
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,0,M_e9d1635b02ca7c48,5053,TOX22448,1,1,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,0,M_e445a997eb4fa17d,5054,TOX25323,1,3,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,0,M_08c538d69176a05a,5055;6489,TOX6566;TOX9255,2,3,calibration
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,0,M_0da79583143f068b,5057,TOX25320,1,1,train
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,0,M_3a8207c0c0b4eb20,5061,TOX25324,1,4,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,0,M_96915a23bc810ace,5062,TOX16496,1,2,train
5064,TOX587,CCOC(=O)CBr,0.0,valid,CCOC(=O)CBr,CCOC(=O)CBr,__ACYCLIC__,0,,included_representative,0,M_dbda28347183c8af,5064,TOX587,1,0,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,0,M_e0ae5b42e2860806,5065,TOX26710,1,1,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,1,M_768dd7c67db3069d,5066,TOX6212,1,1,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,0,M_840fedcd9a9929db,5067,TOX26218,1,2,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,0,M_9d613558627c91a5,5068,TOX26748,1,4,test
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,0,M_d184d59c80d98750,5071,TOX26213,1,2,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,0,M_ee9d8df8b5b71e5f,5072,TOX26210,1,2,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,0,M_deeec9e3c3d26201,5073,TOX26216,1,4,test
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,0,M_3cc9976afeac16f0,5076,TOX26215,1,3,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,0,M_655513076ed6aba7,5077,TOX22059,1,0,train
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,1,M_ddfc85e6d722755c,5080,TOX22053,1,2,train
5082,TOX4303,NC(N)=[Se],0.0,valid,NC(N)=[Se],NC(N)=[Se],__ACYCLIC__,0,,included_representative,0,M_8b449137bd7cc5d5,5082,TOX4303,1,0,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,1,M_93f8cb3bf9b6c34a,5083,TOX2652,1,3,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,0,M_713bea2d4c7e336a,5084,TOX4304,1,4,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,0,M_551b6c888cdbd550,5085,TOX7966,1,0,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,0,M_e334325a88bc29ac,5086,TOX7963,1,0,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,0,M_ffadb0d25a7954e3,5087,TOX4046,1,1,train
5088,TOX4045,CCOS(=O)(=O)OCC,0.0,valid,CCOS(=O)(=O)OCC,CCOS(=O)(=O)OCC,__ACYCLIC__,0,,included_representative,0,M_da1a9f6ec5ce0e9b,5088,TOX4045,1,0,train
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,0,M_c3e363d55fc00e2b,5090,TOX4049,1,2,train
5092,TOX27169,Cc1ccc(C=O)s1,0.0,valid,Cc1ccc(C=O)s1,Cc1ccc(C=O)s1,c1ccsc1,0,,included_representative,0,M_1ac97e6f34676d55,5092,TOX27169,1,4,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,0,M_7bfa1db68abc66e2,5093,TOX27168,1,3,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,0,M_372ab61123cb3c80,5094,TOX27163,1,2,train
5095,TOX27162,C=CC(=O)CCCCC,0.0,valid,C=CC(=O)CCCCC,C=CC(=O)CCCCC,__ACYCLIC__,0,,included_representative,0,M_1fec8fa1ecf987bb,5095,TOX27162,1,0,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,0,M_96b05742fa3e5970,5096,TOX27161,1,4,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,0,M_85578f17f393c10c,5097,TOX27160,1,0,train
5098,TOX27167,CNC(C)=O,0.0,valid,CNC(C)=O,CNC(C)=O,__ACYCLIC__,0,,included_representative,0,M_f3943e36607a2a09,5098,TOX27167,1,0,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,0,M_dbbf1a3baa70a697,5099,TOX27166,1,1,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,0,M_da633633b1fee40f,5100,TOX27165,1,4,test
5101,TOX27164,CCCC1CCCC(=O)O1,0.0,valid,CCCC1CCCC(=O)O1,CCCC1CCCC(=O)O1,O=C1CCCCO1,0,,included_representative,0,M_843e7f9c70a3dab6,5101,TOX27164,1,4,test
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,0,M_c135415625dda25c,5112,TOX20742,1,4,test
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,0,M_44c012eb540ae3dc,5115,TOX20747,1,2,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,0,M_b7834eedf126d926,5116,TOX20745,1,3,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,1,M_1890702fbd53eaca,5117,TOX24841,1,3,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,0,M_06916b855e175555,5118,TOX24840,1,0,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,0,M_32495104da87d119,5119,TOX28564,1,4,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,0,M_0eac4fe7cdd4bdc2,5120,TOX24842,1,3,calibration
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,0,M_06e3691f158dd26c,5124,TOX24846,1,1,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,0,M_128baa14b01e889f,5125,TOX24849,1,2,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,0,M_74b8eab8d2433130,5126,TOX24848,1,0,train
5127,TOX24668,CC1=Nc2ccc3ccccc3c2C1(C)C,1.0,valid,CC1=Nc2ccc3ccccc3c2C1(C)C,CC1=Nc2ccc3ccccc3c2C1(C)C,C1=Nc2ccc3ccccc3c2C1,0,,included_representative,1,M_78327ffba378aa8d,5127,TOX24668,1,0,train
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,0,M_e147721d324fde17,5139,TOX5794,1,1,train
5140,TOX5796,CCCCCCCCC,0.0,valid,CCCCCCCCC,CCCCCCCCC,__ACYCLIC__,0,,included_representative,0,M_108f43e753510668,5140,TOX5796,1,0,train
5141,TOX5791,Cc1ccccc1[N+](=O)[O-],0.0,valid,Cc1ccccc1[N+](=O)[O-],Cc1ccccc1[N+](=O)[O-],c1ccccc1,0,,included_representative,0,M_37e593b796c30890,5141,TOX5791,1,1,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,0,M_b92238a0e57e585d,5142,TOX5793,1,1,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,0,M_3e42492d459f3869,5143,TOX1472,1,0,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,1,M_b8cf4f9c47dc6759,5144,TOX1478,1,0,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,0,M_8d385535892e513a,5145,TOX1479,1,4,test
5146,TOX9260,O=C1NCCN1CCO,0.0,valid,O=C1NCCN1CCO,O=C1NCCN1CCO,O=C1NCCN1,0,,included_representative,0,M_07e79fbad5ffe185,5146,TOX9260,1,3,calibration
5147,TOX9263,CNCCS(=O)(=O)[O-],0.0,valid,CNCCS(=O)(=O)O,CNCCS(=O)(=O)O,__ACYCLIC__,0,,included_representative,0,M_3f61cbc8999796df,5147,TOX9263,1,0,train
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,0,M_b8849aa35b78bc8a,5149,TOX9265,1,1,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,1,M_0c9cebeb365f457d,5150,TOX9267,1,0,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,1,M_9bdea3dd72f00692,5151,TOX2079,1,1,train
5153,TOX2070,CCCCCCCCCCCC(C)=O,0.0,valid,CCCCCCCCCCCC(C)=O,CCCCCCCCCCCC(C)=O,__ACYCLIC__,0,,included_representative,0,M_aaa6acb965f9408d,5153,TOX2070,1,0,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,0,M_ae0841a5028ca115,5154,TOX3081,1,3,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,0,M_a05258dd06757540,5155,TOX25136,1,2,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,0,M_ec574bb4b441547e,5156,TOX25132,1,2,train
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,0,M_5fedb4008109313c,5158,TOX25131,1,2,train
5159,TOX25138,Clc1cccc(N2CCNCC2)c1,0.0,valid,Clc1cccc(N2CCNCC2)c1,Clc1cccc(N2CCNCC2)c1,c1ccc(N2CCNCC2)cc1,0,,included_representative,0,M_4b78822c3cdf3f07,5159,TOX25138,1,2,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,0,M_8672460823acadb4,5160,TOX25139,1,1,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,1,M_3ce9392f8582e9f8,5161,TOX68,1,4,test
5163,TOX62,Nc1cc([N+](=O)[O-])ccc1O,1.0,valid,Nc1cc([N+](=O)[O-])ccc1O,Nc1cc([N+](=O)[O-])ccc1O,c1ccccc1,0,,included_representative,1,M_6e0bafd43ebc4950,5163,TOX62,1,1,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,1,M_9d8f7b1b8c37c199,5164,TOX63,1,1,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,1,M_6f266b2c3f7d35c0,5165,TOX66,1,2,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,1,M_025fe9f06b10ea5a,5166,TOX64,1,1,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,1,M_c774c772b03a5bd2,5167,TOX65,1,2,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,0,M_af7558d5b3695d49,5168,TOX28748,1,4,test
5170,TOX18732,CCOC(=O)CCC(=O)OCC,0.0,valid,CCOC(=O)CCC(=O)OCC,CCOC(=O)CCC(=O)OCC,__ACYCLIC__,0,,included_representative,0,M_074467a95cb452bc,5170,TOX18732,1,0,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,0,M_b1bea90d857c1bc7,5171,TOX28743,1,4,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,0,M_5ec853e186250e09,5172,TOX28740,1,2,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,0,M_25f4f038d42ff2bc,5173,TOX28741,1,3,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,0,M_08eacd8ab12b335f,5174,TOX28747,1,2,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,0,M_f5ab294db24a12a1,5175,TOX28744,1,2,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,0,M_57769d69a174463f,5176,TOX28745,1,1,train
5180,TOX862,Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3,1.0,valid,Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3,Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3,c1cc2c3c(c4ccc5ccccc5c4cc3c1)CC2,0,,included_representative,1,M_7dc99db37766ce4c,5180,TOX862,1,4,test
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,0,M_75851350fc32d696,5182,TOX867,1,3,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,0,M_072b040f5e9f0c09,5183,TOX7148,1,0,train
5184,TOX7149,N#CCC(=O)O,0.0,valid,N#CCC(=O)O,N#CCC(=O)O,__ACYCLIC__,0,,included_representative,0,M_eb29a96b71ea022e,5184,TOX7149,1,0,train
5185,TOX7146,CCSCC,0.0,valid,CCSCC,CCSCC,__ACYCLIC__,0,,included_representative,0,M_5c4137a7fae5a66d,5185,TOX7146,1,0,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,0,M_0f9cc5586e53fea1,5186,TOX869,1,3,calibration
5187,TOX868,ClCCl,0.0,valid,ClCCl,ClCCl,__ACYCLIC__,0,,included_representative,0,M_a910e51b8ef4ac4d,5187,TOX868,1,0,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,0,M_23e4daa2f846ef9b,5188,TOX7142,1,1,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,1,M_46c92ce25b50e932,5189,TOX7143,1,1,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,0,M_3ac8a1b4e22682a4,5190,TOX3307,1,4,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,0,M_86906443e4c67fff,5191,TOX3300,1,2,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,0,M_22378508abe8d5a9,5192,TOX3302,1,2,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,0,M_cf88d213c1c52be7,5193,TOX3303,1,2,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,0,M_e2bfc2eb295913f9,5194,TOX1816,1,0,train
5195,TOX1817,OCC(Br)CBr,0.0,valid,OCC(Br)CBr,OCC(Br)CBr,__ACYCLIC__,0,,included_representative,0,M_569f88a53a37fd42,5195,TOX1817,1,0,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,0,M_0748894f7a0e7ccd,5196,TOX1815,1,1,train
5197,TOX15106,NCCCC(=O)O,0.0,valid,NCCCC(=O)O,NCCCC(=O)O,__ACYCLIC__,0,,included_representative,0,M_27b4ab76df9e47a4,5197,TOX15106,1,0,train
5198,TOX1810,Nc1ccccc1Cl,0.0,valid,Nc1ccccc1Cl,Nc1ccccc1Cl,c1ccccc1,0,,included_representative,0,M_5afc4f804f0622c1,5198,TOX1810,1,1,train
5199,TOX1818,CCC(C)C=O,0.0,valid,CCC(C)C=O,CCC(C)C=O,__ACYCLIC__,0,,included_representative,0,M_c688391a852288a6,5199,TOX1818,1,0,train
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,0,M_4a3c3a973750279a,5201,TOX4821,1,1,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,0,M_49087d02b9278a49,5202,TOX4822,1,0,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,1,M_9c19a0ee7dfc2d62,5203,TOX4824,1,0,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,0,M_53908ace683f9783,5204,TOX13863,1,1,train
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,0,M_75995bc6a6997449,5206,TOX315,1,0,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,1,M_aaba7b3e9baf33c4,5207,TOX314,1,4,test
5208,TOX15423,Cc1ccc(C)c2ccccc12,0.0,valid,Cc1ccc(C)c2ccccc12,Cc1ccc(C)c2ccccc12,c1ccc2ccccc2c1,0,,included_representative,0,M_4def7d156ba30caf,5208,TOX15423,1,4,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,1,M_674db94403e8c00b,5209,TOX310,1,0,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,1,M_3d220991db772cb9,5210,TOX312,1,4,test
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,0,M_97ecb9271cf9862a,5212,TOX7551,1,1,train
5213,TOX7550,O=C([O-])CCl,0.0,valid,O=C(O)CCl,O=C(O)CCl,__ACYCLIC__,0,,included_representative,0,M_204c83ac13c46316,5213,TOX7550,1,0,train
5215,TOX21246,OCCCO,0.0,valid,OCCCO,OCCCO,__ACYCLIC__,0,,included_representative,0,M_867a84db1866f518,5215,TOX21246,1,0,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,1,M_3fc5ebc93b235df8,5216,TOX21247,1,0,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,1,M_49326b1836851cc5,5217,TOX21248,1,1,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,0,M_b3d8a67962c5450c,5218,TOX26024,1,4,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,0,M_0d7cd9c3c2d909d2,5219,TOX9017,1,1,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,0,M_bef5f9f39ebf14a5,5220,TOX26020,1,2,train
5221,TOX26023,NS(=O)(=O)Cc1noc2ccccc12,0.0,valid,NS(=O)(=O)Cc1noc2ccccc12,NS(=O)(=O)Cc1noc2ccccc12,c1ccc2oncc2c1,0,,included_representative,0,M_4105b145dd5dfc3d,5221,TOX26023,1,4,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,0,M_03238bf224326da7,5222,TOX26022,1,4,test
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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,0,M_be49aad8fca43996,5224,TOX27376,1,2,train
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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,1,M_0070559450891202,5228,TOX27372,1,4,test
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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,1,M_11f5281bc40d739f,5235,TOX21799,1,3,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,0,M_d64b77dd8dcb6f5d,5236,TOX6796,1,0,train
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5238,TOX1363,Cc1cccc(N)c1,0.0,valid,Cc1cccc(N)c1,Cc1cccc(N)c1,c1ccccc1,0,,included_representative,0,M_15e34d6dc78ce564,5238,TOX1363,1,1,train
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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,1,M_ad86620014dd9b1d,5242,TOX2898,1,0,train
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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,0,M_c8e05db973e48ac0,5248,TOX26682,1,4,test
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5255,TOX21298,CCC1CCC(=O)O1,0.0,valid,CCC1CCC(=O)O1,CCC1CCC(=O)O1,O=C1CCCO1,0,,included_representative,0,M_f285bcca6fa78526,5255,TOX21298,1,2,train
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,1,M_f1e00814455ce81b,5257,TOX20352,1,1,train
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,0,M_31da7fe6a50e150d,5259,TOX20687,1,4,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,0,M_e25f5eabae8262c2,5260;7420,TOX20686;TOX25576,2,4,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,0,M_f78b87e4b5125996,5261,TOX20685,1,4,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,0,M_b880b91a4f9c0790,5262,TOX20684,1,4,test
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,1,M_2c7b1e859df35573,5264,TOX20682,1,3,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,0,M_cd2b23883aca71e0,5265,TOX20688,1,2,train
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5267,TOX26974,OCCSc1ccccc1,0.0,valid,OCCSc1ccccc1,OCCSc1ccccc1,c1ccccc1,0,,included_representative,0,M_87b53236649b3c66,5267,TOX26974,1,1,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,1,M_4eb9284f72249c50,5268,TOX26970,1,0,train
5270,TOX22266,CCCCCSCCCCC,0.0,valid,CCCCCSCCCCC,CCCCCSCCCCC,__ACYCLIC__,0,,included_representative,0,M_84b0750a07eb3bae,5270,TOX22266,1,0,train
5273,TOX27089,CC(S)C(C)S,0.0,valid,CC(S)C(C)S,CC(S)C(C)S,__ACYCLIC__,0,,included_representative,0,M_d2fecd1e28a4d739,5273,TOX27089,1,0,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,1,M_c6f9296d8bce581d,5274,TOX22261,1,4,test
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,0,M_c8c586b465f15c18,5276,TOX27084,1,2,train
5277,TOX27085,CC(=O)c1cnccn1,0.0,valid,CC(=O)c1cnccn1,CC(=O)c1cnccn1,c1cnccn1,0,,included_representative,0,M_a2b4b4a7b1653cd6,5277,TOX27085,1,3,calibration
5278,TOX27086,CCCCCC/C=C/C=O,0.0,valid,CCCCCC/C=C/C=O,CCCCCCC=CC=O,__ACYCLIC__,0,,included_representative,0,M_3536320cb5d6f99b,5278,TOX27086,1,0,train
5279,TOX27087,COC(=O)c1ccccc1OC,0.0,valid,COC(=O)c1ccccc1OC,COC(=O)c1ccccc1OC,c1ccccc1,0,,included_representative,0,M_1918d3f66c0eb378,5279,TOX27087,1,1,train
5280,TOX27080,CCc1ccc(C=O)cc1,0.0,valid,CCc1ccc(C=O)cc1,CCc1ccc(C=O)cc1,c1ccccc1,0,,included_representative,0,M_6a8b7f7b3eecf5d5,5280,TOX27080,1,1,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,0,M_15151381c33deba7,5281,TOX27081,1,4,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,0,M_48782521fdc72432,5282,TOX22269,1,1,train
5283,TOX27083,CCCC(=O)OC,0.0,valid,CCCC(=O)OC,CCCC(=O)OC,__ACYCLIC__,0,,included_representative,0,M_feba10fee72e48cc,5283,TOX27083,1,0,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,0,M_9e5090ef15a50006,5284,TOX27630,1,0,train
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,1,M_f188bd88ac532bdc,5288,TOX28976,1,3,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,0,M_817a612c4f7a8a71,5289,TOX28971,1,1,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,0,M_2fb9d9d06051c8f7,5290,TOX28970,1,4,test
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,0,M_33fe8a3dd4180c84,5293,TOX28979,1,3,calibration
5295,TOX1268,CCNc1nc(Cl)nc(NCC)n1,0.0,valid,CCNc1nc(Cl)nc(NCC)n1,CCNc1nc(Cl)nc(NCC)n1,c1ncncn1,0,,included_representative,0,M_17842a206ad9b142,5295,TOX1268,1,2,train
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,1,M_092551e8d208bc8b,5297,TOX1260,1,3,calibration
5299,TOX1267,Oc1ccc2c(c1)OCO2,0.0,valid,Oc1ccc2c(c1)OCO2,Oc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,,included_representative,0,M_047c82a25c64b079,5299,TOX1267,1,4,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,0,M_b46eb44668868ce2,5300,TOX2798,1,4,test
5302,TOX7310,ClC/C=C\CCl,0.0,valid,ClC/C=C\CCl,ClCC=CCCl,__ACYCLIC__,0,,included_representative,0,M_56176ff3048ab327,5302;5628;6290,TOX7310;TOX434;TOX28123,3,0,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,0,M_f6af8c64a79bbba7,5303,TOX26232,1,4,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,0,M_488bd6e0c6d99dcd,5304,TOX7314,1,0,train
5305,TOX7319,Cc1c(N)cccc1N,1.0,valid,Cc1c(N)cccc1N,Cc1c(N)cccc1N,c1ccccc1,0,,included_representative,1,M_32174a6b13a396f8,5305,TOX7319,1,1,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,0,M_7494bfde2841f8a7,5306,TOX26233,1,0,train
5308,TOX1040,O=NN1CCCCCC1,0.0,valid,O=NN1CCCCCC1,O=NN1CCCCCC1,C1CCCNCC1,0,,included_representative,0,M_022e8df2cc82ff55,5308,TOX1040,1,2,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,0,M_f95e04da6ad8197d,5309,TOX4568,1,1,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,0,M_73a9ebf34ed232dc,5310,TOX25839,1,2,train
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,0,M_cccd397134e53e8e,5312,TOX25836,1,1,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,0,M_deba909d1e64d4e8,5313,TOX25835,1,4,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,0,M_b55e6c542bea427b,5314,TOX25833,1,4,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,0,M_5acd9b85ab179971,5315,TOX25832,1,3,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,0,M_c7a8c74cb60ad6fa,5316,TOX25831,1,2,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,0,M_382bdf8d8e2244b0,5317,TOX678,1,3,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,1,M_f51c8c923229b3b2,5318,TOX679,1,2,train
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,0,M_27014967685a8bd2,5320,TOX674,1,4,test
5322,TOX13673,COC(=O)CS,0.0,valid,COC(=O)CS,COC(=O)CS,__ACYCLIC__,0,,included_representative,0,M_7f1a501369ded05e,5322,TOX13673,1,0,train
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,0,M_d156c7f61581a866,5324;7579,TOX17708;TOX11865,2,0,train
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,0,M_a74b6d4934d453e8,5326;6669,TOX24307;TOX21970,2,3,calibration
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,0,M_87aff8c28357b11a,5328,TOX13493,1,0,train
5330,TOX410,c1ccc2c(c1)Oc1ccccc1O2,0.0,valid,c1ccc2c(c1)Oc1ccccc1O2,c1ccc2c(c1)Oc1ccccc1O2,c1ccc2c(c1)Oc1ccccc1O2,0,,included_representative,0,M_d0478c173535bbc3,5330,TOX410,1,4,test
5331,TOX415,BrCCBr,0.0,valid,BrCCBr,BrCCBr,__ACYCLIC__,0,,included_representative,0,M_060c65f577a9169b,5331,TOX415,1,0,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,0,M_9176053c0500afac,5332,TOX5215,1,1,train
5333,TOX5216,C=Cc1ccccc1C=C,0.0,valid,C=Cc1ccccc1C=C,C=Cc1ccccc1C=C,c1ccccc1,0,,included_representative,0,M_87b00012c9fa3f36,5333,TOX5216,1,1,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,0,M_e9a6efd6ddce9cf1,5334,TOX5217,1,3,calibration
5335,TOX2246,NCCCN1CCN(CCCN)CC1,0.0,valid,NCCCN1CCN(CCCN)CC1,NCCCN1CCN(CCCN)CC1,C1CNCCN1,0,,included_representative,0,M_8a255f0cc98f3ae1,5335,TOX2246,1,3,calibration
5337,TOX5218,CCCCCCCCCCCCOCCO,0.0,valid,CCCCCCCCCCCCOCCO,CCCCCCCCCCCCOCCO,__ACYCLIC__,0,,included_representative,0,M_0046c1925fd5e4dd,5337,TOX5218,1,0,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,0,M_8cca28b571226f5f,5338,TOX5219,1,1,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,1,M_a766c3c4c03cf954,5339,TOX3110,1,0,train
5341,TOX5819,c1ccc(COCc2ccccc2)cc1,0.0,valid,c1ccc(COCc2ccccc2)cc1,c1ccc(COCc2ccccc2)cc1,c1ccc(COCc2ccccc2)cc1,0,,included_representative,0,M_11c7a4d96467128b,5341,TOX5819,1,4,test
5342,TOX3114,COc1ccccc1OCC(O)CO,0.0,valid,COc1ccccc1OCC(O)CO,COc1ccccc1OCC(O)CO,c1ccccc1,0,,included_representative,0,M_056d9255e47622c1,5342,TOX3114,1,1,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,1,M_744bcc8c4ef7c11d,5343,TOX5812,1,1,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,0,M_cc521fe0c15c213e,5344,TOX5811,1,0,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,0,M_ee1f7e05e97b6877,5346,TOX5814,1,3,calibration
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,0,M_a467e0fb5554f820,5348,TOX6549,1,4,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,0,M_035e4c0417a1b9db,5349,TOX6548,1,1,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,1,M_75d2305b56bbdcbf,5350,TOX22462,1,0,train
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,0,M_dd8b4c6709e4d427,5353,TOX25307,1,3,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,0,M_e9cfe93cc72106d9,5354,TOX25306,1,2,train
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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,0,M_6b18de4f5ab2194f,5360,TOX14614,1,4,test
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5383,TOX4368,CCOCCOCCOCCO,0.0,valid,CCOCCOCCOCCO,CCOCCOCCOCCO,__ACYCLIC__,0,,included_representative,0,M_850802f0f6ab59c2,5383,TOX4368,1,0,train
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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,0,M_d5803dfb5815ccb7,5387,TOX21472,1,0,train
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,0,M_2d13a53ff3147afd,5390,TOX17494,1,2,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,0,M_239e7ef5bf2b8efe,5391,TOX17495,1,2,train
5393,TOX27141,O=C1CCCCCCCCCCCCCC1,1.0,valid,O=C1CCCCCCCCCCCCCC1,O=C1CCCCCCCCCCCCCC1,O=C1CCCCCCCCCCCCCC1,0,,included_representative,1,M_d79e18f34bcd03a2,5393,TOX27141,1,0,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,0,M_6a5822bb203ee944,5394,TOX27412,1,1,train
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,0,M_410ccfc76f20b2dc,5396,TOX4799,1,1,train
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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,0,M_3ab12e1c8341e78e,5399,TOX27415,1,0,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,1,M_67336bd1902b4e63,5400,TOX27146,1,2,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,0,M_59af885ce76b9cc5,5401,TOX27149,1,3,calibration
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,1,M_7a8241d73ee8040c,5403,TOX27419,1,1,train
5404,TOX4791,Clc1cccc2ccccc12,0.0,valid,Clc1cccc2ccccc12,Clc1cccc2ccccc12,c1ccc2ccccc2c1,0,,included_representative,0,M_b337b0f5fa5bf9f8,5404,TOX4791,1,4,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,0,M_b56d29f48bb12b0d,5405,TOX4797,1,0,train
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,0,M_886794a70055e806,5416,TOX24827,1,0,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,0,M_27d24f4843918c11,5417,TOX24826,1,0,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,1,M_57ad943ede098f36,5418,TOX24825,1,1,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,0,M_e3d027c2c1486dc8,5419,TOX24824,1,3,calibration
5421,TOX24822,CC(CCO)CCc1ccccc1,0.0,valid,CC(CCO)CCc1ccccc1,CC(CCO)CCc1ccccc1,c1ccccc1,0,,included_representative,0,M_bb918007648d9e7c,5421,TOX24822,1,1,train
5424,TOX24828,C=CCCCCCCCCC(=O)OCC,0.0,valid,C=CCCCCCCCCC(=O)OCC,C=CCCCCCCCCC(=O)OCC,__ACYCLIC__,0,,included_representative,0,M_7d69e441887be2bb,5424,TOX24828,1,0,train
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,0,M_21ee156068ec41f5,5434,TOX5776,1,4,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,0,M_a15b49fcc6cbf7e9,5435,TOX5775,1,3,calibration
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,0,M_974fe51536aaf582,5438,TOX1458,1,1,train
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,0,M_a5f6d0a2957345e7,5440,TOX1457,1,3,calibration
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5446,TOX21818,CCC(C)C1CCCCC1=O,0.0,valid,CCC(C)C1CCCCC1=O,CCC(C)C1CCCCC1=O,O=C1CCCCC1,0,,included_representative,0,M_2d0e15eed616c5b7,5446,TOX21818,1,4,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,0,M_13dc062b3edcfa69,5447,TOX25201,1,2,train
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5450,TOX21813,CC1CCC(CO)CC1,0.0,valid,CC1CCC(CO)CC1,CC1CCC(CO)CC1,C1CCCCC1,0,,included_representative,0,M_73e31227ad4d7dbb,5450,TOX21813,1,3,calibration
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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,0,M_4c93a486eb43a8d4,5460,TOX25153,1,3,calibration
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5463,TOX44,C=CCO,0.0,valid,C=CCO,C=CCO,__ACYCLIC__,0,,included_representative,0,M_aa5130f1b438b19c,5463,TOX44,1,0,train
5464,TOX45,C=CCCl,0.0,valid,C=CCCl,C=CCCl,__ACYCLIC__,0,,included_representative,0,M_e19d9ad75946beba,5464,TOX45,1,0,train
5465,TOX46,C=CCOCC1CO1,0.0,valid,C=CCOCC1CO1,C=CCOCC1CO1,C1CO1,0,,included_representative,0,M_540cd6c9ca939183,5465,TOX46,1,4,test
5466,TOX47,C=CCN=C=S,0.0,valid,C=CCN=C=S,C=CCN=C=S,__ACYCLIC__,0,,included_representative,0,M_43d3a9abd9631c9a,5466,TOX47,1,0,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,0,M_32b615175ceb7d06,5467,TOX48,1,0,train
5469,TOX5276,CCCCNCC,0.0,valid,CCCCNCC,CCCCNCC,__ACYCLIC__,0,,included_representative,0,M_0c6f9d6bc0b8a46f,5469,TOX5276,1,0,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,0,M_753c79178bfaca78,5470,TOX3324,1,4,test
5471,TOX3325,CN1CCN2c3ncccc3Cc3ccccc3C2C1,0.0,valid,CN1CCN2c3ncccc3Cc3ccccc3C2C1,CN1CCN2c3ncccc3Cc3ccccc3C2C1,c1ccc2c(c1)Cc1cccnc1N1CCNCC21,0,,included_representative,0,M_7a89e38eab49707f,5471,TOX3325,1,2,train
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5475,TOX887,Cc1ccc2ncccc2c1,0.0,valid,Cc1ccc2ncccc2c1,Cc1ccc2ncccc2c1,c1ccc2ncccc2c1,0,,included_representative,0,M_03d66763276b2c59,5475,TOX887,1,2,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,0,M_172d951e60ab1251,5476,TOX886,1,4,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,0,M_25f47a441a565333,5477,TOX3329,1,3,calibration
5478,TOX5278,CCSC(=O)Cl,0.0,valid,CCSC(=O)Cl,CCSC(=O)Cl,__ACYCLIC__,0,,included_representative,0,M_4a7093cd0738964f,5478,TOX5278,1,0,train
5479,TOX1871,Oc1ccc(Cl)cc1,1.0,valid,Oc1ccc(Cl)cc1,Oc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,1,M_193583dd9596d110,5479,TOX1871,1,1,train
5480,TOX1365,Cc1ccc(N)cc1,0.0,valid,Cc1ccc(N)cc1,Cc1ccc(N)cc1,c1ccccc1,0,,included_representative,0,M_2bd76cb4ad977788,5480,TOX1365,1,1,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,0,M_47781889d6a8742c,5481,TOX1873,1,0,train
5482,TOX1874,CCCBr,0.0,valid,CCCBr,CCCBr,__ACYCLIC__,0,,included_representative,0,M_3ce6173f5159aa3d,5482,TOX1874,1,0,train
5483,TOX1877,OCCCl,0.0,valid,OCCCl,OCCCl,__ACYCLIC__,0,,included_representative,0,M_70c847f63ce586da,5483,TOX1877,1,0,train
5484,TOX1879,CCC#N,0.0,valid,CCC#N,CCC#N,__ACYCLIC__,0,,included_representative,0,M_04a03f058eccd278,5484,TOX1879,1,0,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,1,M_adfb3f3ea1120fa9,5485,TOX18864,1,3,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,0,M_91936626fc361d7e,5486,TOX1744,1,4,test
5487,TOX15156,CCC(=O)OCCc1ccccc1,0.0,valid,CCC(=O)OCCc1ccccc1,CCC(=O)OCCc1ccccc1,c1ccccc1,0,,included_representative,0,M_7bbeaa3288fd43b5,5487,TOX15156,1,1,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,0,M_c1751d071441d33c,5488,TOX15152,1,4,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,1,M_889a5cf5ad4def7f,5489,TOX614,1,0,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,0,M_932305a3638c7dfc,5490,TOX615,1,3,calibration
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,0,M_226a68ed465d252d,5492,TOX336,1,1,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,0,M_96d0a3293f1c5893,5494,TOX331,1,4,test
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,0,M_022cca14327e002d,5496,TOX21266,1,0,train
5497,TOX21265,CCCCCCCCC(CO)CCCCCC,0.0,valid,CCCCCCCCC(CO)CCCCCC,CCCCCCCCC(CO)CCCCCC,__ACYCLIC__,0,,included_representative,0,M_51e47f0e8a62eb22,5497,TOX21265,1,0,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,0,M_1e6fc792ac7623df,5498,TOX21263,1,1,train
5499,TOX21261,C=CCOCC(O)CCl,0.0,valid,C=CCOCC(O)CCl,C=CCOCC(O)CCl,__ACYCLIC__,0,,included_representative,0,M_a5bdf659775c50d7,5499,TOX21261,1,0,train
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,1,M_6316b21450554e02,5501,TOX963,1,1,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,0,M_bbc2c6b3b4250414,5502,TOX612,1,1,train
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,1,M_e1f5f6367214a8eb,5505,TOX26576,1,0,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,1,M_f61a03f3727f6043,5506,TOX26903,1,2,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,0,M_9355c3ae26236f61,5507,TOX27537,1,0,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,0,M_ebabdd11825c2004,5509,TOX27539,1,3,calibration
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,0,M_cb3de5f1103c946f,5511,TOX27319,1,2,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,1,M_cc93b07e41dcba9b,5512,TOX27315,1,2,train
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,0,M_8a9d622d3bf9c9cd,5517,TOX27313,1,2,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,0,M_29913ada006a4ec6,5518,TOX26409,1,4,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,0,M_9656b5f600df3864,5519,TOX28543,1,4,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,0,M_af65266340c2de7b,5520;7828,TOX2329;TOX2371,2,2,train
5522,TOX26401,Cc1ccc(O)c2ncccc12,0.0,valid,Cc1ccc(O)c2ncccc12,Cc1ccc(O)c2ncccc12,c1ccc2ncccc2c1,0,,included_representative,0,M_7f2e9dbae0a83fcc,5522,TOX26401,1,2,train
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,0,M_54a66eec8de96f43,5525,TOX26406,1,4,test
5526,TOX26405,COc1ccccc1OC(=O)Oc1ccccc1OC,0.0,valid,COc1ccccc1OC(=O)Oc1ccccc1OC,COc1ccccc1OC(=O)Oc1ccccc1OC,O=C(Oc1ccccc1)Oc1ccccc1,0,,included_representative,0,M_725ddf320d3be568,5526,TOX26405,1,4,test
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,0,M_bd111caa960c043e,5528,TOX28546,1,0,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,1,M_e17101ab52b477a8,5529,TOX22244,1,4,test
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,0,M_ca4a70fa3a62f868,5531,TOX28547,1,1,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,0,M_30da9a7822eab95a,5532,TOX22243,1,0,train
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,0,M_4003d0700d93919c,5534,TOX28896,1,2,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,0,M_e105695811da9c6d,5535,TOX28897,1,2,train
5536,TOX24645,NNc1nncc2ccccc12,0.0,valid,NNc1nncc2ccccc12,NNc1nncc2ccccc12,c1ccc2cnncc2c1,0,,included_representative,0,M_ff7f2fde5e014e27,5536,TOX24645,1,2,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,0,M_7274d0c747bf9f58,5537,TOX28895,1,4,test
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,1,M_7ecfe4d784f85240,5539,TOX24642,1,4,test
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,0,M_879676364af780ba,5541,TOX26342,1,2,train
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,1,M_0f581661fa079254,5543,TOX1201,1,1,train
5545,TOX1206,CC(O)CO,0.0,valid,CC(O)CO,CC(O)CO,__ACYCLIC__,0,,included_representative,0,M_bb36e186d83e4160,5545,TOX1206,1,0,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,1,M_df4c8fc534a2c028,5546,TOX10056,1,2,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,0,M_3c9367f14f0faf5e,5547,TOX26173,1,2,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,0,M_274711b114d6c63d,5548,TOX1209,1,4,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,0,M_44e5543f373d3c34,5549,TOX9072,1,2,train
5550,TOX7338,C/C(Cl)=C/CCl,0.0,valid,C/C(Cl)=C/CCl,CC(Cl)=CCCl,__ACYCLIC__,0,,included_representative,0,M_cfa50e85d47db8ab,5550,TOX7338,1,0,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,0,M_24272828365f4df8,5551,TOX7334,1,0,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,0,M_267181c30cf3bbf6,5552,TOX7333,1,0,train
5553,TOX4589,FC(F)(F)c1ccccc1,0.0,valid,FC(F)(F)c1ccccc1,FC(F)(F)c1ccccc1,c1ccccc1,0,,included_representative,0,M_84eb45bb72f4abac,5553,TOX4589,1,1,train
5554,TOX4586,c1ccc2scnc2c1,0.0,valid,c1ccc2scnc2c1,c1ccc2scnc2c1,c1ccc2scnc2c1,0,,included_representative,0,M_5a0630b242bf5e78,5554,TOX4586,1,4,test
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,0,M_e5fdd17e9097a896,5556,TOX4580,1,3,calibration
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,0,M_302dd9defb9d6ec9,5561,TOX25813,1,2,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,0,M_06fa7cef96696340,5562,TOX650,1,1,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,0,M_cc3a69313d732a53,5563,TOX652,1,1,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,1,M_0916572182d89c34,5564,TOX653,1,0,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,0,M_b3dfc9fd3a9f1a75,5566,TOX656,1,2,train
5567,TOX24364,BrCCCCBr,0.0,valid,BrCCCCBr,BrCCCCBr,__ACYCLIC__,0,,included_representative,0,M_e53d2d589d85af05,5567,TOX24364,1,0,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,0,M_7a39a9ff10ef1482,5568,TOX27948,1,2,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,0,M_bdba6dad8c824a51,5569,TOX24494,1,2,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,0,M_c56fa960f36f625d,5570,TOX24495,1,1,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,0,M_1aa73e1313b880ad,5571,TOX24360,1,0,train
5573,TOX24362,O=C1CCCC(=O)O1,0.0,valid,O=C1CCCC(=O)O1,O=C1CCCC(=O)O1,O=C1CCCC(=O)O1,0,,included_representative,0,M_f10b18c3b9698931,5573,TOX24362,1,2,train
5574,TOX24363,CCCCCCCCCC(=O)OCC,0.0,valid,CCCCCCCCCC(=O)OCC,CCCCCCCCCC(=O)OCC,__ACYCLIC__,0,,included_representative,0,M_f0974e4552d17fd5,5574,TOX24363,1,0,train
5583,TOX5185,CCCNCCC,0.0,valid,CCCNCCC,CCCNCCC,__ACYCLIC__,0,,included_representative,0,M_f5bd83f477a53cd0,5583,TOX5185,1,0,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,0,M_4893ff1b95fe39ed,5584,TOX5186,1,0,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,0,M_ce4aa2d92f243071,5585,TOX19657,1,4,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,1,M_f53c8545aaf2f2b9,5586,TOX5183,1,0,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,1,M_25341ad37a34e5a9,5587,TOX28947,1,2,train
5597,TOX6422,CS(=O)(=O)O,0.0,valid,CS(=O)(=O)O,CS(=O)(=O)O,__ACYCLIC__,0,,included_representative,0,M_dd1bf5d24be9170f,5597,TOX6422,1,0,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,0,M_9b8998243f964771,5598,TOX6423,1,0,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,1,M_a021b5e01de3565b,5599,TOX14588,1,3,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,0,M_2664dfdc7211d4c3,5600,TOX2519,1,3,calibration
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,0,M_e5c64560d04731b3,5604,TOX14580,1,2,train
5606,TOX2510,Cc1cc(Cl)ccc1O,1.0,valid,Cc1cc(Cl)ccc1O,Cc1cc(Cl)ccc1O,c1ccccc1,0,,included_representative,1,M_2c0e6a50ef99d83a,5606,TOX2510,1,1,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,1,M_b3b5c2f67314c012,5607,TOX5231,1,4,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,0,M_c299a8d5b52f7fc7,5608,TOX3179,1,2,train
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,0,M_b072c82bbb7af80e,5610,TOX3171,1,2,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,0,M_a0b686fe1c55cc84,5611,TOX3170,1,1,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,0,M_8ca0d9bf1d4db4cd,5612,TOX3176,1,3,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,0,M_8fe76c56662b20be,5613,TOX3174,1,3,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,0,M_400b7fb90567c853,5614,TOX6523,1,4,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,1,M_62cef446fe85324f,5615,TOX6520,1,4,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,0,M_f643e8764186eea9,5616,TOX6527,1,1,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,0,M_fab67db90ee2700e,5617,TOX6526,1,1,train
5618,TOX6525,CC(C)(C)c1ccccc1O,1.0,valid,CC(C)(C)c1ccccc1O,CC(C)(C)c1ccccc1O,c1ccccc1,0,,included_representative,1,M_a77caf6327637d04,5618,TOX6525,1,1,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,1,M_4a98e8e386d1680f,5619,TOX6529,1,1,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,0,M_606a643fc9a6ef52,5620,TOX6528,1,1,train
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,0,M_9a31f2145bfcd687,5622,TOX25366,1,3,calibration
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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,0,M_26531003333e66b4,5624,TOX25364,1,3,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,0,M_a424a6c3af27c1b3,5625,TOX25361,1,3,calibration
5627,TOX25368,CCCCOc1ccc(CC(=O)NO)cc1,0.0,valid,CCCCOc1ccc(CC(O)=NO)cc1,CCCCOc1ccc(CC(O)=NO)cc1,c1ccccc1,0,,included_representative,0,M_333cd959d4aee94f,5627,TOX25368,1,1,train
5630,TOX437,CC(Cl)Cl,0.0,valid,CC(Cl)Cl,CC(Cl)Cl,__ACYCLIC__,0,,included_representative,0,M_410463f70f85de7d,5630,TOX437,1,0,train
5631,TOX430,Clc1ccccc1Cl,0.0,valid,Clc1ccccc1Cl,Clc1ccccc1Cl,c1ccccc1,0,,included_representative,0,M_ea41328694e99204,5631,TOX430,1,1,train
5632,TOX431,Clc1ccc(Cl)cc1,0.0,valid,Clc1ccc(Cl)cc1,Clc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,0,M_c51ef5b002d9675b,5632,TOX431,1,1,train
5634,TOX438,ClCCCl,0.0,valid,ClCCCl,ClCCCl,__ACYCLIC__,0,,included_representative,0,M_3cbabee25f31af05,5634,TOX438,1,0,train
5635,TOX439,Oc1ccc(Cl)cc1Cl,1.0,valid,Oc1ccc(Cl)cc1Cl,Oc1ccc(Cl)cc1Cl,c1ccccc1,0,,included_representative,1,M_3ca9a1a9e2703f80,5635,TOX439,1,1,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,0,M_5337ee39e60ca3a3,5636,TOX1998,1,0,train
5637,TOX1993,c1ccc2c(c1)oc1ccccc12,0.0,valid,c1ccc2c(c1)oc1ccccc12,c1ccc2c(c1)oc1ccccc12,c1ccc2c(c1)oc1ccccc12,0,,included_representative,0,M_33f6e9ba7897196f,5637,TOX1993,1,0,train
5638,TOX1997,NCCN1CCNCC1,0.0,valid,NCCN1CCNCC1,NCCN1CCNCC1,C1CNCCN1,0,,included_representative,0,M_00af420c931313f2,5638,TOX1997,1,3,calibration
5639,TOX1996,CCC(=O)[O-],0.0,valid,CCC(=O)O,CCC(=O)O,__ACYCLIC__,0,,included_representative,0,M_5a66bc5908e74d50,5639,TOX1996,1,0,train
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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,0,M_b23bd310654343a9,5643,TOX2292,1,2,train
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5647,TOX7920,CCCCN(CCCC)CCCCCCN(CCCC)CCCC,0.0,valid,CCCCN(CCCC)CCCCCCN(CCCC)CCCC,CCCCN(CCCC)CCCCCCN(CCCC)CCCC,__ACYCLIC__,0,,included_representative,0,M_3bd760c2e448ffc9,5647,TOX7920,1,0,train
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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,0,M_2c0f357c17ada7fe,5650,TOX7924,1,0,train
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5652,TOX7926,CCCCCCCCCCCCc1ccccc1O,1.0,valid,CCCCCCCCCCCCc1ccccc1O,CCCCCCCCCCCCc1ccccc1O,c1ccccc1,0,,included_representative,1,M_7b28ad28ed2d416d,5652,TOX7926,1,1,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,0,M_0c223fa2872f2962,5653,TOX9246,1,0,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,0,M_ac80007a9099d738,5654,TOX7928,1,0,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,0,M_29c0da1a940ac0e3,5655,TOX14968,1,0,train
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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,0,M_ebcfec7ca31af9da,5659,TOX10606,1,4,test
5660,TOX10607,CCOC(C)OCC,0.0,valid,CCOC(C)OCC,CCOC(C)OCC,__ACYCLIC__,0,,included_representative,0,M_15ffdbfbcd1a9970,5660,TOX10607,1,0,train
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,0,M_2364ff626964c0f2,5662,TOX4000,1,1,train
5666,TOX21451,C=CCS(=O)(=O)[O-],0.0,valid,C=CCS(=O)(=O)O,C=CCS(=O)(=O)O,__ACYCLIC__,0,,included_representative,0,M_ea6ab86c57fca457,5666,TOX21451,1,0,train
5667,TOX21452,CCCC(C)c1ccccc1O,1.0,valid,CCCC(C)c1ccccc1O,CCCC(C)c1ccccc1O,c1ccccc1,0,,included_representative,1,M_df698ef9ea1abf5f,5667,TOX21452,1,1,train
5668,TOX27439,CC(C)CCOCc1ccccc1,0.0,valid,CC(C)CCOCc1ccccc1,CC(C)CCOCc1ccccc1,c1ccccc1,0,,included_representative,0,M_2b76fc1c8e11fbe7,5668,TOX27439,1,1,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,1,M_5b1d02456f73ba01,5669,TOX2053,1,1,train
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,1,M_652df8560962bde1,5671,TOX27433,1,3,calibration
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,0,M_fc6b44dc7bc667c3,5673,TOX27434,1,3,calibration
5674,TOX27437,CCCCCCC1CCOC1=O,0.0,valid,CCCCCCC1CCOC1=O,CCCCCCC1CCOC1=O,O=C1CCCO1,0,,included_representative,0,M_f676c131e98119a9,5674,TOX27437,1,2,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,0,M_10cde5547bf7aa27,5675,TOX27436,1,2,train
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5678,TOX27125,C=CCCCCCCCCOC(C)=O,0.0,valid,C=CCCCCCCCCOC(C)=O,C=CCCCCCCCCOC(C)=O,__ACYCLIC__,0,,included_representative,0,M_7f677436793be5df,5678,TOX27125,1,0,train
5680,TOX27123,CCCCCCCCCOC(C)=O,0.0,valid,CCCCCCCCCOC(C)=O,CCCCCCCCCOC(C)=O,__ACYCLIC__,0,,included_representative,0,M_4eae2fc0b4b79149,5680,TOX27123,1,0,train
5682,TOX27121,O=Cc1cc2ccccc2o1,0.0,valid,O=Cc1cc2ccccc2o1,O=Cc1cc2ccccc2o1,c1ccc2occc2c1,0,,included_representative,0,M_4f32b8c743b1a796,5682,TOX27121,1,3,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,0,M_e8a5bbfafd232cb6,5683,TOX27120,1,1,train
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,0,M_243181fdc8d7f0ba,5690,TOX27129,1,0,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,0,M_73f988f85e760729,5691,TOX27128,1,0,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,0,M_a8ecdab7923fe628,5692,TOX8114,1,1,train
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,0,M_51c69eb6e3cd12cd,5695,TOX2055,1,0,train
5696,TOX5438,NC(=O)NO,0.0,valid,NC(O)=NO,NC(O)=NO,__ACYCLIC__,0,,included_representative,0,M_acad1ddc10b9aca8,5696,TOX5438,1,0,train
5697,TOX9192,COC(=O)OC,0.0,valid,COC(=O)OC,COC(=O)OC,__ACYCLIC__,0,,included_representative,0,M_6ccad973a4eaf78c,5697,TOX9192,1,0,train
5698,TOX9195,CC1CCCNC1,0.0,valid,CC1CCCNC1,CC1CCCNC1,C1CCNCC1,0,,included_representative,0,M_78aee40e2c76ae4c,5698,TOX9195,1,4,test
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,0,M_c8bb32f23be16320,5700,TOX5759,1,1,train
5701,TOX5758,CCCCCC[N+](=O)[O-],0.0,valid,CCCCCC[N+](=O)[O-],CCCCCC[N+](=O)[O-],__ACYCLIC__,0,,included_representative,0,M_5fd28628677ede15,5701,TOX5758,1,0,train
5702,TOX5751,O=[N+]([O-])CCO,0.0,valid,O=[N+]([O-])CCO,O=[N+]([O-])CCO,__ACYCLIC__,0,,included_representative,0,M_df4d9868e44309d5,5702,TOX5751,1,0,train
5704,TOX1438,C=C(Cl)Cl,0.0,valid,C=C(Cl)Cl,C=C(Cl)Cl,__ACYCLIC__,0,,included_representative,0,M_6c5b1120e60bd88d,5704,TOX1438,1,0,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,0,M_aa1d4317fe720270,5705,TOX9224,1,0,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,0,M_4237d5e722b09035,5706,TOX9221,1,2,train
5707,TOX9220,Cc1ccc(N)nc1,0.0,valid,Cc1ccc(N)nc1,Cc1ccc(N)nc1,c1ccncc1,0,,included_representative,0,M_a4d3817a1be851bf,5707,TOX9220,1,2,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,0,M_e3ae8eb7890a8744,5708,TOX9223,1,3,calibration
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5712,TOX1403,COP(=O)(OC)OC,0.0,valid,COP(=O)(OC)OC,COP(=O)(OC)OC,__ACYCLIC__,0,,included_representative,0,M_c6e4c102a8ddf740,5712,TOX1403,1,0,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,0,M_de9598d3da430106,5713,TOX20476,1,4,test
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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,0,M_1aa883db2a9d6448,5730,TOX25173,1,0,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,0,M_17c01e381f9b1159,5731,TOX25170,1,4,test
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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,0,M_483e595c734f33e7,5742,TOX28782,1,2,train
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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,0,M_f9984170c9b9c938,5745,TOX28781,1,3,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,0,M_ed8882f04cdfe9c5,5746,TOX28789,1,3,calibration
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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,0,M_838ae29c232e277c,5759,TOX3349,1,2,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,0,M_31d24eb19f45cbfd,5760,TOX24771,1,0,train
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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,0,M_0094efa2a0ab0d76,5762,TOX24777,1,1,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,0,M_a7760c65456b309b,5763,TOX24776,1,0,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,0,M_19e73e4152d6e87e,5764,TOX24774,1,4,test
5765,TOX1853,OCCN1CCNCC1,0.0,valid,OCCN1CCNCC1,OCCN1CCNCC1,C1CNCCN1,0,,included_representative,0,M_71b85e7d9dfbdb83,5765,TOX1853,1,3,calibration
5766,TOX1851,CC(C)(O)CCc1ccccc1,0.0,valid,CC(C)(O)CCc1ccccc1,CC(C)(O)CCc1ccccc1,c1ccccc1,0,,included_representative,0,M_24e0e8deb961d899,5766,TOX1851,1,1,train
5767,TOX1856,CCCCc1ccc(N)cc1,0.0,valid,CCCCc1ccc(N)cc1,CCCCc1ccc(N)cc1,c1ccccc1,0,,included_representative,0,M_81f53d32d42f6a8d,5767,TOX1856,1,1,train
5769,TOX1854,CN(C)Cc1ccccc1,0.0,valid,CN(C)Cc1ccccc1,CN(C)Cc1ccccc1,c1ccccc1,0,,included_representative,0,M_7bb0415c98ac6e17,5769,TOX1854,1,1,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,0,M_fffe8574160c2da6,5770,TOX13825,1,0,train
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,0,M_f9bf683ab9dc29b2,5774,TOX17752,1,3,calibration
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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,0,M_1ec5aa00bfdf9529,5779,TOX21208,1,3,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,0,M_1c2e300f762e3b8c,5780,TOX21209,1,3,calibration
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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,0,M_1dad0754d995c20e,5811,TOX112,1,2,train
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,0,M_a0c58848a1749c88,5817,TOX26424,1,1,train
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,0,M_a2c16af764a13265,5821,TOX26428,1,4,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,0,M_0af8c75e0255c790,5822,TOX116,1,2,train
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,1,M_4919b6cd5b692137,5824,TOX114,1,2,train
5826,TOX7486,COP(=S)(Cl)OC,0.0,valid,COP(=S)(Cl)OC,COP(=S)(Cl)OC,__ACYCLIC__,0,,included_representative,0,M_ed3cf26b7abb6da1,5826,TOX7486,1,0,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,0,M_e30637c113841800,5827,TOX7489,1,4,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,1,M_4285f95a012d180f,5828,TOX27598,1,2,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,0,M_0d4df8a78b6032df,5829,TOX27599,1,0,train
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,0,M_4c4ef49c38f58ec4,5832,TOX1221,1,2,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,0,M_5ac4ac1f42fe186a,5833;6609,TOX27593;TOX27053,2,4,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,0,M_ccc5385b0e817125,5834,TOX1223,1,4,test
5835,TOX1222,ON=C1C=CC(=NO)C=C1,1.0,valid,O=Nc1ccc(NO)cc1,O=Nc1ccc(NO)cc1,c1ccccc1,0,,included_representative,1,M_65e9fccc2667a334,5835,TOX1222,1,1,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,0,M_f3cb118cf1832ca8,5836;6524,TOX28851;TOX28852,2,3,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,1,M_6c2b83a1a1db72c8,5837,TOX9055,1,1,train
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,0,M_1787c5c93d531489,5839,TOX21997,1,3,calibration
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5842,TOX25852,CC(C)NNC(=O)c1ccncc1,0.0,valid,CC(C)NNC(=O)c1ccncc1,CC(C)NNC(=O)c1ccncc1,c1ccncc1,0,,included_representative,0,M_65c899c1110e98c3,5842,TOX25852,1,2,train
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,0,M_6f41703be8560c3e,5844,TOX1080,1,3,calibration
5845,TOX9359,COCC(C)N,0.0,valid,COCC(C)N,COCC(C)N,__ACYCLIC__,0,,included_representative,0,M_8479db65cff15720,5845,TOX9359,1,0,train
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,0,M_d0bf73bacef0662b,5847,TOX1084,1,3,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,0,M_c8a59e96ed824346,5848,TOX1087,1,4,test
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5850,TOX24357,COc1ccc(CO)cc1,0.0,valid,COc1ccc(CO)cc1,COc1ccc(CO)cc1,c1ccccc1,0,,included_representative,0,M_09b8e71853b3970b,5850,TOX24357,1,1,train
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5853,TOX21199,CN(C)Cc1ccccc1O,0.0,valid,CN(C)Cc1ccccc1O,CN(C)Cc1ccccc1O,c1ccccc1,0,,included_representative,0,M_66f65dfddb72d676,5853,TOX21199,1,1,train
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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,0,M_222de3fb2a065161,5855,TOX28642,1,4,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,0,M_6b10a0f0a94f5767,5856,TOX24340,1,4,test
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,0,M_898584851dc42c9a,5858,TOX28647,1,3,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,0,M_d0db2d3e9ab84e70,5859,TOX28646,1,3,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,0,M_80fe1ef35ed8ff42,5860,TOX28645,1,2,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,1,M_a87bf7a6221b6ab1,5861,TOX27920,1,0,train
5865,TOX6195,Clc1cc(Cl)cc(Cl)c1,0.0,valid,Clc1cc(Cl)cc(Cl)c1,Clc1cc(Cl)cc(Cl)c1,c1ccccc1,0,,included_representative,0,M_127e64593acc2080,5865,TOX6195,1,1,train
5866,TOX6193,Clc1cccc(Cl)c1Cl,0.0,valid,Clc1cccc(Cl)c1Cl,Clc1cccc(Cl)c1Cl,c1ccccc1,0,,included_representative,0,M_73e56c0617bafba1,5866,TOX6193,1,1,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,1,M_a6773e0a63bff945,5867,TOX6190,1,1,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,0,M_d8fd34b63604c877,5868,TOX2754,1,3,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,0,M_1ddd8388586a170c,5869,TOX2752,1,2,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,0,M_e2f3d018e25e346c,5870,TOX2753,1,2,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,0,M_5af583a32b084330,5871,TOX3488,1,4,test
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,0,M_973c11f7576ff9ac,5873,TOX3481,1,2,train
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,0,M_f8784b08fba1d6f1,5875,TOX3487,1,4,test
5877,TOX2100,CCCc1ccc(O)cc1,1.0,valid,CCCc1ccc(O)cc1,CCCc1ccc(O)cc1,c1ccccc1,0,,included_representative,1,M_5e2f7496b639227f,5877,TOX2100,1,1,train
5878,TOX6448,CCC(CO)(CO)CO,0.0,valid,CCC(CO)(CO)CO,CCC(CO)(CO)CO,__ACYCLIC__,0,,included_representative,0,M_b7ffaac10a259b3b,5878,TOX6448,1,0,train
5879,TOX2284,CCC(C)N,0.0,valid,CCC(C)N,CCC(C)N,__ACYCLIC__,0,,included_representative,0,M_add8c558013de474,5879,TOX2284,1,0,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,0,M_ea1158498681a8b3,5880,TOX25694,1,3,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,1,M_7700d3409c213267,5881,TOX25693,1,3,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,0,M_b30b9d8070211f86,5882,TOX25692,1,2,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,0,M_762493242d41bac8,5883,TOX25691,1,2,train
5885,TOX6441,COC(C)(C)OC,0.0,valid,COC(C)(C)OC,COC(C)(C)OC,__ACYCLIC__,0,,included_representative,0,M_7422375cbe82408a,5885,TOX6441,1,0,train
5886,TOX6444,CC(CO)(CO)CO,0.0,valid,CC(CO)(CO)CO,CC(CO)(CO)CO,__ACYCLIC__,0,,included_representative,0,M_6d180c25c202979a,5886,TOX6444,1,0,train
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,0,M_862025e64f511390,5888,TOX25698,1,3,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,1,M_99938a0fd94f4d97,5889,TOX5258,1,3,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,0,M_59af27c13c5197d5,5890,TOX2579,1,2,train
5892,TOX980,CCC[N+](=O)[O-],0.0,valid,CCC[N+](=O)[O-],CCC[N+](=O)[O-],__ACYCLIC__,0,,included_representative,0,M_6d1701d0dd7561ab,5892,TOX980,1,0,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,0,M_b396b6861392c3eb,5893,TOX981,1,0,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,0,M_3f56ba76ed0c83ec,5894,TOX982,1,0,train
5895,TOX983,O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34,1.0,valid,O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34,O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34,c1cc2ccc3cccc4ccc(c1)c2c34,0,,included_representative,1,M_42262fdb0fea78cc,5895,TOX983,1,0,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,0,M_19312022d66b2644,5896,TOX2571,1,3,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,0,M_6f367eaa4595c4e3,5897,TOX2573,1,3,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,1,M_8b1ff072399f9fbf,5898,TOX2574,1,0,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,0,M_dffca3a1925d48a7,5899,TOX2576,1,3,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,0,M_3d0843fd04143e4a,5900,TOX5257,1,1,train
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,0,M_5734fd9654071895,5902,TOX6089,1,1,train
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,0,M_e0acda5bc06510f0,5904,TOX25439,1,4,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,0,M_d36155763e9b9711,5905,TOX25438,1,3,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,0,M_592ec5df7dee6483,5906,TOX25348,1,0,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,0,M_b4e6c0b5852caee8,5907,TOX25345,1,0,train
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,0,M_0bb4b6815422bd6e,5909,TOX25347,1,0,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,0,M_d04738462de3508f,5910,TOX25346,1,4,test
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,0,M_e78bd6d37cea3345,5913,TOX25435,1,2,train
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,0,M_54b254f06cc960c4,5915,TOX2641,1,1,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,1,M_041cd5da6b8910c8,5916,TOX3899,1,1,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,1,M_198bc5cb20bf819e,5917,TOX14653,1,4,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,1,M_f39a442215c3fbb2,5918,TOX184,1,3,calibration
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,1,M_a9890075c0af3050,5920,TOX182,1,3,calibration
5922,TOX7714,CCCCCCCC/C=C\CCCCCCCCOCCO,1.0,valid,CCCCCCCC/C=C\CCCCCCCCOCCO,CCCCCCCCC=CCCCCCCCCOCCO,__ACYCLIC__,0,,included_representative,1,M_29fb781577e86f88,5922,TOX7714,1,0,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,0,M_2e71b53944034659,5923,TOX7713,1,0,train
5925,TOX3155,Oc1c(I)cc(I)c2cccnc12,0.0,valid,Oc1c(I)cc(I)c2cccnc12,Oc1c(I)cc(I)c2cccnc12,c1ccc2ncccc2c1,0,,included_representative,0,M_533fd56ec3eadbbe,5925,TOX3155,1,2,train
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,0,M_e1a3c7eb049564cb,5928,TOX3624,1,4,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,0,M_db64f76355ad7ad1,5929,TOX3623,1,2,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,0,M_345bd3485155e7ab,5930,TOX3622,1,1,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,0,M_473e4793e57d91c8,5931,TOX3621,1,2,train
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,0,M_ee326fbca8ceea8d,5933,TOX3159,1,1,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,0,M_f546167471e30776,5934,TOX3158,1,1,train
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,0,M_66b54ce17743544b,5937,TOX4747,1,1,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,0,M_1e1cf5fd863e6381,5938,TOX7902,1,2,train
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5951,TOX27108,SC1CCCC1,0.0,valid,SC1CCCC1,SC1CCCC1,C1CCCC1,0,,included_representative,0,M_b1628cb06f2523e8,5951,TOX27108,1,4,test
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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,0,M_593c86629ee8a751,5955,TOX27107,1,0,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,0,M_07cde032772e7bc2,5956;7245,TOX27454;TOX14540,2,3,calibration
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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,0,M_4641bbc6ec505900,5965,TOX26859,1,4,test
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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,0,M_7b6338dbe547e4a1,5968,TOX26851,1,2,train
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5986,TOX5345,CC(=O)C=Cc1ccco1,0.0,valid,CC(=O)C=Cc1ccco1,CC(=O)C=Cc1ccco1,c1ccoc1,0,,included_representative,0,M_cb1da11d1a67eb7d,5986,TOX5345,1,3,calibration
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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,0,M_a97fdf16c3091fdd,5988,TOX28817,1,4,test
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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,0,M_d0882325d5fa021c,5991;6560,TOX28812;TOX28813,2,1,train
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,0,M_90cfccacbae89aeb,5993,TOX28810,1,1,train
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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,0,M_ff773757c5300dcd,5995,TOX28818,1,4,test
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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,0,M_583ccfabc2a185cc,5999,TOX81,1,3,calibration
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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,0,M_91aa9716f7859fe8,6020,TOX24756,1,3,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,0,M_c4bfb1695aca1e08,6021,TOX3362,1,4,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,1,M_54262ebed4427d2f,6022,TOX3363,1,2,train
6023,TOX3817,C(=NC1CCCCC1)=NC1CCCCC1,1.0,valid,C(=NC1CCCCC1)=NC1CCCCC1,C(=NC1CCCCC1)=NC1CCCCC1,C(=NC1CCCCC1)=NC1CCCCC1,0,,included_representative,1,M_be626b1ab104d2eb,6023,TOX3817,1,4,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,1,M_ac345419a8a5341a,6024,TOX3810,1,0,train
6025,TOX3367,OCc1cccnc1,0.0,valid,OCc1cccnc1,OCc1cccnc1,c1ccncc1,0,,included_representative,0,M_f7de9fa06b692d5d,6025,TOX3367,1,2,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,0,M_6343fe546feb83ed,6026,TOX3364,1,4,test
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,0,M_83aadb3f462d0980,6028,TOX23908,1,4,test
6030,TOX18824,OC1OCCOC1O,0.0,valid,OC1OCCOC1O,OC1OCCOC1O,C1COCCO1,0,,included_representative,0,M_f5f4ff27805e4369,6030,TOX18824,1,4,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,0,M_29d48ef1d635799d,6031,TOX18822,1,3,calibration
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,1,M_65fc41d07642e334,6033,TOX373,1,3,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,1,M_54cd1c02669cc70b,6034,TOX372,1,3,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,0,M_47d1046846e9a856,6035,TOX371,1,2,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,0,M_c45ef401c6776d4d,6036,TOX370,1,0,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,1,M_19aade61e32c9d66,6037,TOX375,1,3,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,1,M_2df6c58e4dedfdcd,6038,TOX374,1,3,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,0,M_c6069f5750d9f450,6039,TOX379,1,3,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,0,M_18c2e51d042717f3,6040,TOX378,1,3,calibration
6042,TOX21224,OCCCCC(O)CO,0.0,valid,OCCCCC(O)CO,OCCCCC(O)CO,__ACYCLIC__,0,,included_representative,0,M_7639271c1b3fa920,6042,TOX21224,1,0,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,0,M_27088ee5952f8a12,6043,TOX4506,1,1,train
6044,TOX16226,CCCCCCCCOS(=O)(=O)[O-],0.0,valid,CCCCCCCCOS(=O)(=O)O,CCCCCCCCOS(=O)(=O)O,__ACYCLIC__,0,,included_representative,0,M_8d58d88eccef7c98,6044,TOX16226,1,0,train
6046,TOX16229,CCCCCCCCCCOS(=O)(=O)[O-],0.0,valid,CCCCCCCCCCOS(=O)(=O)O,CCCCCCCCCCOS(=O)(=O)O,__ACYCLIC__,0,,included_representative,0,M_8666b62de2749201,6046,TOX16229,1,0,train
6048,TOX26190,Nc1ncnc(Nc2ccccc2)n1,0.0,valid,Nc1ncnc(Nc2ccccc2)n1,Nc1ncnc(Nc2ccccc2)n1,c1ccc(Nc2ncncn2)cc1,0,,included_representative,0,M_18bb8281230163bf,6048,TOX26190,1,4,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,0,M_352be53975d83614,6049,TOX26621,1,2,train
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,0,M_770d5bcfb67938e4,6051,TOX26195,1,2,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,0,M_f3e4c04de6746637,6052,TOX26626,1,3,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,1,M_96ca4035af4e678e,6053,TOX26197,1,4,test
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,0,M_23f9d3816bec662a,6055,TOX26199,1,2,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,0,M_4a45995c798b7c36,6056,TOX26198,1,2,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,1,M_9d48e303d774bd47,6057,TOX26628,1,2,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,0,M_57c26d0cd245bc49,6058,TOX26999,1,1,train
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,1,M_4521b1ed42db8d6a,6060,TOX27351,1,2,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,0,M_bc3c2287c9a6f7cc,6061,TOX26991,1,3,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,0,M_d903847bf9617d92,6062,TOX26994,1,0,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,0,M_2394eda79e1dce55,6063,TOX26446,1,4,test
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,0,M_a3538a43456b3ee2,6065,TOX26444,1,3,calibration
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,0,M_c3842f61fc8defb9,6067,TOX26442,1,3,calibration
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,0,M_8e3e15981967edd9,6069,TOX22281,1,1,train
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,0,M_020d82e8ce9e3a8f,6071,TOX22285,1,2,train
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,0,M_a30db414e47dd871,6074,TOX27356,1,3,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,1,M_5d8d4f329d389fe3,6075,TOX27357,1,3,calibration
6077,TOX4638,Brc1ccccc1-c1ccccc1,0.0,valid,Brc1ccccc1-c1ccccc1,Brc1ccccc1-c1ccccc1,c1ccc(-c2ccccc2)cc1,0,,included_representative,0,M_f9aa2ce27ac7ca2c,6077,TOX4638,1,2,train
6083,TOX4637,Brc1ccccc1,0.0,valid,Brc1ccccc1,Brc1ccccc1,c1ccccc1,0,,included_representative,0,M_e16cf00bdc42a076,6083,TOX4637,1,1,train
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,0,M_4ca30cdc35eb80df,6086,TOX20661,1,1,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,1,M_81abb09b39ca3c0a,6087,TOX20662,1,0,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,0,M_6e1ea3814f3cf3b2,6088,TOX20664,1,1,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,0,M_01227623634752c3,6089,TOX20666,1,2,train
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,0,M_bf7c59a3ba9d471e,6096,TOX28483,1,3,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,0,M_bdfbfc8bbe7ac321,6097,TOX27710,1,1,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,0,M_0e14f1ff30521fe2,6098,TOX27712,1,4,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,1,M_1dce5e47545252d8,6099,TOX27714,1,1,train
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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,0,M_eebf29451120b51d,6107,TOX28664,1,0,train
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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,0,M_4ffef1424e5d54ab,6117,TOX1605,1,0,train
6118,TOX1604,CCCCCC=O,0.0,valid,CCCCCC=O,CCCCCC=O,__ACYCLIC__,0,,included_representative,0,M_3ada493953f0f5a3,6118,TOX1604,1,0,train
6120,TOX1602,CCCCCCCCCCCCCCCC(=O)O,0.0,valid,CCCCCCCCCCCCCCCC(=O)O,CCCCCCCCCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,0,M_e2fda730cfbf8aa5,6120,TOX1602,1,0,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,0,M_51cad4f58d0f1314,6121,TOX1601,1,0,train
6122,TOX1600,CCCCCCC(=O)O,0.0,valid,CCCCCCC(=O)O,CCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,0,M_8f2d1ee68a8f7c85,6122,TOX1600,1,0,train
6123,TOX1608,CCCC(=O)CC,0.0,valid,CCCC(=O)CC,CCCC(=O)CC,__ACYCLIC__,0,,included_representative,0,M_b9b654edfe23bb95,6123,TOX1608,1,0,train
6124,TOX6461,CC(C)C#N,0.0,valid,CC(C)C#N,CC(C)C#N,__ACYCLIC__,0,,included_representative,0,M_f423187298b96eba,6124,TOX6461,1,0,train
6125,TOX5272,CCOC(=O)c1ccccc1N,0.0,valid,CCOC(=O)c1ccccc1N,CCOC(=O)c1ccccc1N,c1ccccc1,0,,included_representative,0,M_0834a9c3057b0d7b,6125,TOX5272,1,1,train
6126,TOX5271,CCNc1ccccc1,0.0,valid,CCNc1ccccc1,CCNc1ccccc1,c1ccccc1,0,,included_representative,0,M_db290bca77593690,6126,TOX5271,1,1,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,0,M_828104b67bac32fe,6127,TOX2556,1,4,test
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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,0,M_0c970bb89d6a60e5,6130,TOX2558,1,4,test
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,1,M_dbd1ca04d9aeb451,6133,TOX619,1,1,train
6134,TOX969,CC[N+](=O)[O-],0.0,valid,CC[N+](=O)[O-],CC[N+](=O)[O-],__ACYCLIC__,0,,included_representative,0,M_49b98aa4a92c9f99,6134,TOX969,1,0,train
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6136,TOX967,CCCC[N+](=O)[O-],0.0,valid,CCCC[N+](=O)[O-],CCCC[N+](=O)[O-],__ACYCLIC__,0,,included_representative,0,M_6cf1d0721ff0df4f,6136,TOX967,1,0,train
6137,TOX964,O=[N+]([O-])c1ccccc1,0.0,valid,O=[N+]([O-])c1ccccc1,O=[N+]([O-])c1ccccc1,c1ccccc1,0,,included_representative,0,M_de59df6341892aae,6137,TOX964,1,1,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,1,M_ab423d178ef2b008,6138,TOX965,1,3,calibration
6139,TOX962,COc1ccccc1[N+](=O)[O-],0.0,valid,COc1ccccc1[N+](=O)[O-],COc1ccccc1[N+](=O)[O-],c1ccccc1,0,,included_representative,0,M_ce132f083ba44e1c,6139,TOX962,1,1,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,0,M_56b3a40d15c653eb,6140,TOX13161,1,0,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,1,M_9cf845fa56846537,6141,TOX960,1,3,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,0,M_7e9b3047668bd8d4,6142,TOX961,1,1,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,0,M_f5f1eb0a0cefd9fa,6143,TOX12569,1,4,test
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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,0,M_171cc05affd407e2,6148,TOX25417,1,4,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,0,M_42d7a147cd34f5ab,6149,TOX25416,1,3,calibration
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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,0,M_ebc78f0795c71ec3,6152,TOX14676,1,4,test
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6155,TOX1959,Oc1c(Br)cc(Br)cc1Br,1.0,valid,Oc1c(Br)cc(Br)cc1Br,Oc1c(Br)cc(Br)cc1Br,c1ccccc1,0,,included_representative,1,M_b6bba8f3a91254b0,6155,TOX1959,1,1,train
6156,TOX1958,CCOC(=O)c1ccccc1O,0.0,valid,CCOC(=O)c1ccccc1O,CCOC(=O)c1ccccc1O,c1ccccc1,0,,included_representative,0,M_5cf7e80d7368c4cb,6156,TOX1958,1,1,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,0,M_2af22d07c5286861,6157,TOX1957,1,4,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,0,M_e20325838b912aad,6158,TOX1956,1,1,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,0,M_868c81e3527c34f5,6159,TOX1953,1,1,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,1,M_b6533a219393f112,6160,TOX1952,1,4,test
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,0,M_563aa85b971810b9,6163,TOX3600,1,2,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,0,M_168122ab36303795,6164,TOX3603,1,0,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,0,M_6fa84788ab22bbb5,6165,TOX3602,1,0,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,0,M_eb9001a61578b0a2,6166,TOX3605,1,2,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,0,M_579163e276d4bd7e,6167,TOX3607,1,3,calibration
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,0,M_2accb86851c18226,6169,TOX3609,1,1,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,0,M_046ec19d6564df71,6170,TOX3608,1,3,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,0,M_d4a8a0ec1389b1ed,6171,TOX7656,1,0,train
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,0,M_418ae17c508a1b08,6173,TOX7653,1,3,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,0,M_56fb15888b297e28,6174,TOX7650,1,0,train
6177,TOX7658,CCCCCCCCS(=O)(=O)Cl,0.0,valid,CCCCCCCCS(=O)(=O)Cl,CCCCCCCCS(=O)(=O)Cl,__ACYCLIC__,0,,included_representative,0,M_2f78b33bbd3558bc,6177,TOX7658,1,0,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,0,M_c285d17579b0442a,6178,TOX23714,1,3,calibration
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,1,M_c7c5eaff27daecef,6181,TOX14928,1,2,train
6182,TOX5243,CCCCCCCCCCC1CO1,0.0,valid,CCCCCCCCCCC1CO1,CCCCCCCCCCC1CO1,C1CO1,0,,included_representative,0,M_f1fd61598411d4ea,6182,TOX5243,1,4,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,0,M_2ba0a4db4c3a1d8c,6183,TOX21418,1,0,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,0,M_9647662795ca0477,6184,TOX21417,1,0,train
6185,TOX21416,CCC(CC)CO,0.0,valid,CCC(CC)CO,CCC(CC)CO,__ACYCLIC__,0,,included_representative,0,M_fa5cd23902a3ab2b,6185,TOX21416,1,0,train
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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,0,M_8093a67292238993,6189,TOX26292,1,3,calibration
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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,0,M_4e66e0087b6f9522,6195,TOX26298,1,4,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,0,M_9cb4a244bd197762,6196,TOX26299,1,1,train
6198,TOX27474,SCCCCCCCCS,0.0,valid,SCCCCCCCCS,SCCCCCCCCS,__ACYCLIC__,0,,included_representative,0,M_d0037ce9ee258aac,6198,TOX27474,1,0,train
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6209,TOX5478,CC(=O)OC(C)C,0.0,valid,CC(=O)OC(C)C,CC(=O)OC(C)C,__ACYCLIC__,0,,included_representative,0,M_f086e9ab41896c5b,6209,TOX5478,1,0,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,0,M_022e5a54c4853dca,6210,TOX5474,1,0,train
6211,TOX6927,CCCCCCCCCCCCCCN(C)C,0.0,valid,CCCCCCCCCCCCCCN(C)C,CCCCCCCCCCCCCCN(C)C,__ACYCLIC__,0,,included_representative,0,M_c784b3b88dad3f81,6211,TOX6927,1,0,train
6212,TOX6926,CCCCCCCCCCCCCCO,0.0,valid,CCCCCCCCCCCCCCO,CCCCCCCCCCCCCCO,__ACYCLIC__,0,,included_representative,0,M_2235dfdcf60a4a9c,6212,TOX6926,1,0,train
6213,TOX6924,CCCCCCCCCCCCCCCCN(C)C,0.0,valid,CCCCCCCCCCCCCCCCN(C)C,CCCCCCCCCCCCCCCCN(C)C,__ACYCLIC__,0,,included_representative,0,M_ea7a30395bbbe2aa,6213,TOX6924,1,0,train
6214,TOX6922,OCCOCCOCCOCCO,0.0,valid,OCCOCCOCCOCCO,OCCOCCOCCOCCO,__ACYCLIC__,0,,included_representative,0,M_159488fd3a0edba3,6214,TOX6922,1,0,train
6215,TOX6921,CCCCCCOCCOCCO,0.0,valid,CCCCCCOCCOCCO,CCCCCCOCCOCCO,__ACYCLIC__,0,,included_representative,0,M_0207bcc9f4cdbc00,6215,TOX6921,1,0,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,0,M_419faead7a7aaa5f,6216,TOX9159,1,0,train
6217,TOX9158,OCCN1CCN(CCO)CC1,0.0,valid,OCCN1CCN(CCO)CC1,OCCN1CCN(CCO)CC1,C1CNCCN1,0,,included_representative,0,M_75cd1df7d0072540,6217,TOX9158,1,3,calibration
6218,TOX9157,CCCCCC(C=O)=Cc1ccccc1,0.0,valid,CCCCCC(C=O)=Cc1ccccc1,CCCCCC(C=O)=Cc1ccccc1,c1ccccc1,0,,included_representative,0,M_e9fd3a3250dc2e0b,6218,TOX9157,1,1,train
6219,TOX9154,O=C1CCCC1,0.0,valid,O=C1CCCC1,O=C1CCCC1,O=C1CCCC1,0,,included_representative,0,M_25ef9bca067efdf8,6219,TOX9154,1,4,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,0,M_10ed63108da7fff9,6220,TOX9153,1,3,calibration
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6222,TOX9150,CCC(N)(CO)CO,0.0,valid,CCC(N)(CO)CO,CCC(N)(CO)CO,__ACYCLIC__,0,,included_representative,0,M_95be970f9f4f3483,6222,TOX9150,1,0,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,0,M_61a17c80177eff98,6223,TOX5715,1,3,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,1,M_28377e38ecbd6438,6224,TOX5716,1,0,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,0,M_ee00d62d78c294ee,6225,TOX14070,1,0,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,1,M_ae4e52aceaffdcfc,6226,TOX26876,1,0,train
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,0,M_68a091b59764fab0,6228,TOX26870,1,3,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,0,M_726ea02fbd803ff8,6229,TOX26871,1,3,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,0,M_7491bdc8992c2bfe,6230,TOX22149,1,0,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,0,M_1d104346aaf14726,6231,TOX22146,1,1,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,0,M_0afc574374284852,6232,TOX22145,1,0,train
6233,TOX22143,COC(=O)Cc1cccc2ccccc12,0.0,valid,COC(=O)Cc1cccc2ccccc12,COC(=O)Cc1cccc2ccccc12,c1ccc2ccccc2c1,0,,included_representative,0,M_dd8d6c92c954c70a,6233,TOX22143,1,4,test
6235,TOX20127,Nc1cccc(N)n1,1.0,valid,Nc1cccc(N)n1,Nc1cccc(N)n1,c1ccncc1,0,,included_representative,1,M_64bbe7a957d5e373,6235,TOX20127,1,2,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,0,M_0c8c3b14e963c517,6236,TOX20436,1,2,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,1,M_27a9a4f2ae6fd084,6237,TOX28624,1,1,train
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,0,M_c03c07f0bc7035e5,6239,TOX20129,1,2,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,0,M_f023e3f9ec037999,6240,TOX28878,1,3,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,1,M_eea01f44a6dfd851,6242,TOX28874,1,4,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,0,M_a8b7fa5920b11b45,6243,TOX28875,1,2,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,0,M_99e5abb905954996,6244,TOX28876,1,2,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,0,M_39a2d9f0b845c954,6245,TOX28870,1,2,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,1,M_a98a87e836dad929,6246,TOX28871,1,2,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,0,M_517f996248978d4c,6247,TOX28872,1,3,calibration
6250,TOX1380,ClCC(Cl)Cl,0.0,valid,ClCC(Cl)Cl,ClCC(Cl)Cl,__ACYCLIC__,0,,included_representative,0,M_7de06586755516d0,6250,TOX1380,1,0,train
6251,TOX1381,CC(Cl)(Cl)Cl,0.0,valid,CC(Cl)(Cl)Cl,CC(Cl)(Cl)Cl,__ACYCLIC__,0,,included_representative,0,M_be849a7e4890e5fe,6251,TOX1381,1,0,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,1,M_a1dfd6ffac4fa674,6252,TOX1386,1,1,train
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,1,M_3b503cdb54d9d79d,6255,TOX1385,1,4,test
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,0,M_5862bfbe4584e587,6257,TOX1389,1,0,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,1,M_fa2201ce778dd4c9,6258,TOX25646,1,4,test
6260,TOX6631,O=C(Cl)c1ccccc1,0.0,valid,O=C(Cl)c1ccccc1,O=C(Cl)c1ccccc1,c1ccccc1,0,,included_representative,0,M_83dfdb4fc675bd56,6260,TOX6631,1,1,train
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,0,M_4f0d4dc396d89e2a,6263,TOX17523,1,4,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,0,M_760bf163086334f1,6264,TOX17527,1,1,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,0,M_fef6949a29879647,6265,TOX1168,1,4,test
6266,TOX4409,CC(=O)c1ccccn1,0.0,valid,CC(=O)c1ccccn1,CC(=O)c1ccccn1,c1ccncc1,0,,included_representative,0,M_3177d4030c8a1cf8,6266,TOX4409,1,2,train
6268,TOX1165,C1CCNCC1,0.0,valid,C1CCNCC1,C1CCNCC1,C1CCNCC1,0,,included_representative,0,M_daa04a326d407f10,6268,TOX1165,1,4,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,0,M_aa7374c011f55db8,6269,TOX1162,1,3,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,0,M_5799b5f103f5996b,6270,TOX1163,1,3,calibration
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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,0,M_a2b6b1172db3266a,6272,TOX2128,1,0,train
6273,TOX2123,C=CC(=O)OCCO,0.0,valid,C=CC(=O)OCCO,C=CC(=O)OCCO,__ACYCLIC__,0,,included_representative,0,M_ae29e7c31b56198a,6273,TOX2123,1,0,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,0,M_1f310d04b3eab3c7,6274,TOX2121,1,3,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,0,M_9aa6ed6fc7b5795c,6275,TOX2120,1,1,train
6276,TOX2127,Oc1ccc(Oc2ccccc2)cc1,1.0,valid,Oc1ccc(Oc2ccccc2)cc1,Oc1ccc(Oc2ccccc2)cc1,c1ccc(Oc2ccccc2)cc1,0,,included_representative,1,M_0d37fad7c14f4836,6276,TOX2127,1,2,train
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,1,M_588b26199138c685,6278,TOX3835,1,0,train
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,0,M_a22740e1c242c373,6281,TOX24735,1,1,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,0,M_85fe95dbabc9e689,6282,TOX24734,1,0,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,1,M_b5610395d195521b,6284,TOX24731,1,0,train
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,0,M_165ff3171701892a,6286,TOX18808,1,4,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,0,M_b7a0d732130b3e1b,6287,TOX18800,1,0,train
6288,TOX18801,c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1,0.0,valid,c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1,c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1,c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1,0,,included_representative,0,M_768703ced44753d2,6288,TOX18801,1,2,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,0,M_01f4860b66e6fe03,6289,TOX5632,1,1,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,0,M_9b803d2dfc1a60cd,6291,TOX5634,1,1,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,0,M_4381ee0c6073ecac,6292,TOX5635,1,1,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,1,M_97b6c48f2869cc24,6293,TOX399,1,4,test
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,0,M_0419eee655c0be9c,6296,TOX392,1,1,train
6297,TOX5983,Oc1cccc(O)c1O,1.0,valid,Oc1cccc(O)c1O,Oc1cccc(O)c1O,c1ccccc1,0,,included_representative,1,M_ba0648fb02396ce7,6297,TOX5983,1,1,train
6298,TOX601,S=C1NCCN1,0.0,valid,S=C1NCCN1,S=C1NCCN1,S=C1NCCN1,0,,included_representative,0,M_18e530cf5e70ed7d,6298,TOX601,1,2,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,1,M_9616dceee5373672,6299,TOX971,1,4,test
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,1,M_f28cfb56cbf2376c,6302,TOX26545,1,4,test
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,1,M_ae6114fb4b69a4db,6304,TOX972,1,4,test
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,0,M_2d3c4bc9229ec237,6306;7436,TOX26540;TOX3745,2,3,calibration
6307,TOX26541,NC(=O)CCCCC1CCSS1,0.0,valid,NC(=O)CCCCC1CCSS1,NC(=O)CCCCC1CCSS1,C1CSSC1,0,,included_representative,0,M_e3f1cc27055df37e,6307,TOX26541,1,4,test
6308,TOX6718,CCOC(=O)CC#N,0.0,valid,CCOC(=O)CC#N,CCOC(=O)CC#N,__ACYCLIC__,0,,included_representative,0,M_558da0ec1cced918,6308,TOX6718,1,0,train
6309,TOX6714,CCCC(C)CO,0.0,valid,CCCC(C)CO,CCCC(C)CO,__ACYCLIC__,0,,included_representative,0,M_9021ef69faffdceb,6309,TOX6714,1,0,train
6310,TOX6715,CCOC(=O)CCl,0.0,valid,CCOC(=O)CCl,CCOC(=O)CCl,__ACYCLIC__,0,,included_representative,0,M_0934dc7e9fe6746d,6310,TOX6715,1,0,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,0,M_5a20271167aa3cfd,6311,TOX6716,1,0,train
6313,TOX6711,CCc1ccc(CC)cc1,0.0,valid,CCc1ccc(CC)cc1,CCc1ccc(CC)cc1,c1ccccc1,0,,included_representative,0,M_64f5e1299b87dcde,6313,TOX6711,1,1,train
6314,TOX6712,OCC1CCC(CO)CC1,0.0,valid,OCC1CCC(CO)CC1,OCC1CCC(CO)CC1,C1CCCCC1,0,,included_representative,0,M_6051cafab0dbb53c,6314,TOX6712,1,3,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,0,M_54daaaf72fdf038f,6315,TOX6713,1,0,train
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,0,M_40159e6db0e3244c,6317,TOX26601,1,3,calibration
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,0,M_fd20d1375a3676ce,6320,TOX26602,1,4,test
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,0,M_0d8a4b80851549de,6322,TOX26607,1,0,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,1,M_a9dcb804276ff418,6323,TOX26606,1,1,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,1,M_ab8f09fbaae8ac5a,6324,TOX4245,1,1,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,1,M_b851dba1c19f570b,6325,TOX4246,1,2,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,0,M_629c7410c9977c9f,6326,TOX4247,1,1,train
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,0,M_ffa807475444f0d7,6328,TOX4242,1,4,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,0,M_7adc0e4497edf01c,6329,TOX25394,1,1,train
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,0,M_9961407734489a28,6331,TOX25393,1,1,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,0,M_8fd114637cd28cac,6332,TOX25390,1,4,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,0,M_7c3e197c2795c95a,6333,TOX28880,1,3,calibration
6335,TOX26464,NC(=O)OCCCc1ccccc1,0.0,valid,NC(=O)OCCCc1ccccc1,NC(=O)OCCCc1ccccc1,c1ccccc1,0,,included_representative,0,M_f6e4d9aafee52859,6335,TOX26464,1,1,train
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,0,M_fe9953861bd4250f,6338,TOX26461,1,4,test
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,1,M_2ecf25c672e510a0,6340,TOX26463,1,0,train
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6491,TOX29151,O=C/C=C/c1ccco1,0.0,valid,O=C/C=C/c1ccco1,O=CC=Cc1ccco1,c1ccoc1,0,,included_representative,0,M_6cb1856ca8a529b5,6491,TOX29151,1,3,calibration
6494,TOX7580,CCCCCCCCCCCCCCCCCl,0.0,valid,CCCCCCCCCCCCCCCCCl,CCCCCCCCCCCCCCCCCl,__ACYCLIC__,0,,included_representative,0,M_d053f17a422370b6,6494,TOX7580,1,0,train
6495,TOX29157,CCCCCCCCCI,0.0,valid,CCCCCCCCCI,CCCCCCCCCI,__ACYCLIC__,0,,included_representative,0,M_9299eb0161fc3683,6495,TOX29157,1,0,train
6496,TOX29158,CCCCCCCCCCCCI,0.0,valid,CCCCCCCCCCCCI,CCCCCCCCCCCCI,__ACYCLIC__,0,,included_representative,0,M_f1244a62e080d0f2,6496,TOX29158,1,0,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,0,M_e2943ea916c3f7bf,6497,TOX29159,1,2,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,0,M_cdea77d5b5b39d1b,6498,TOX9251,1,0,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,0,M_e09df78773d47ba5,6499,TOX15272,1,4,test
6500,TOX18696,CCOC(=O)c1ccccc1,0.0,valid,CCOC(=O)c1ccccc1,CCOC(=O)c1ccccc1,c1ccccc1,0,,included_representative,0,M_e1010efe413a2631,6500,TOX18696,1,1,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,0,M_f88f7d9fa3a03a04,6501,TOX5453,1,0,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,0,M_d9465fc9ed360215,6502,TOX5454,1,1,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,0,M_7f2ea77efd3ee6b1,6503,TOX5903,1,4,test
6505,TOX6905,CCOCCOCCOC(C)=O,0.0,valid,CCOCCOCCOC(C)=O,CCOCCOCCOC(C)=O,__ACYCLIC__,0,,included_representative,0,M_a0c94dafb5acf9de,6505,TOX6905,1,0,train
6506,TOX6904,CCCCOCCOC(C)=O,0.0,valid,CCCCOCCOC(C)=O,CCCCOCCOC(C)=O,__ACYCLIC__,0,,included_representative,0,M_2d4115dea9f2bc86,6506,TOX6904,1,0,train
6507,TOX6906,CCCCCCCCCCCCN(C)C,0.0,valid,CCCCCCCCCCCCN(C)C,CCCCCCCCCCCCN(C)C,__ACYCLIC__,0,,included_representative,0,M_ca7b1160fe94b4dd,6507,TOX6906,1,0,train
6508,TOX6908,CCCCCCOCCO,0.0,valid,CCCCCCOCCO,CCCCCCOCCO,__ACYCLIC__,0,,included_representative,0,M_76d70a82b0a2c41a,6508,TOX6908,1,0,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,0,M_72a186dd058b1f78,6509,TOX9170,1,0,train
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,0,M_f9d23da6ff7e7349,6511,TOX26815,1,0,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,0,M_691e7de8d6216c8d,6512,TOX26816,1,0,train
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,0,M_eb28edbb8c5da4ff,6514,TOX26810,1,3,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,1,M_53ea7fa12e9c3724,6515,TOX26812,1,4,test
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6517,TOX26818,CCCCC(O)c1ccccc1,0.0,valid,CCCCC(O)c1ccccc1,CCCCC(O)c1ccccc1,c1ccccc1,0,,included_representative,0,M_8a9e9390e58c1c1d,6517,TOX26818,1,1,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,0,M_73c95f384d9b1d6e,6518,TOX26819,1,3,calibration
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,0,M_370f32550b57b0e4,6521,TOX25850,1,0,train
6523,TOX1062,O=NN1CCCC1,0.0,valid,O=NN1CCCC1,O=NN1CCCC1,C1CCNC1,0,,included_representative,0,M_cbf5aa0e7ba45740,6523,TOX1062,1,3,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,0,M_addcda8c929bf016,6525,TOX28853,1,2,train
6527,TOX1792,O=Cc1ccccc1O,0.0,valid,O=Cc1ccccc1O,O=Cc1ccccc1O,c1ccccc1,0,,included_representative,0,M_53b2af5aa04d893f,6527,TOX1792,1,1,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,0,M_000eadf68360cd95,6528;6529,TOX28856;TOX28857,2,2,train
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,0,M_bb4a09122773b897,6531,TOX28855,1,2,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,0,M_c4f9c800c708b6e4,6532,TOX25855,1,3,calibration
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,0,M_42a32ad62c1e6665,6534,TOX28859,1,3,calibration
6535,TOX10197,CC(C)Br,0.0,valid,CC(C)Br,CC(C)Br,__ACYCLIC__,0,,included_representative,0,M_4ffae2ebed8eb810,6535,TOX10197,1,0,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,1,M_c521c0d67302f8db,6536,TOX1368,1,2,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,0,M_ce8fd91f3c0f52df,6537,TOX25857,1,3,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,0,M_1a8141c9216dd47b,6538,TOX1366,1,1,train
6540,TOX1360,Cc1ccccc1,0.0,valid,Cc1ccccc1,Cc1ccccc1,c1ccccc1,0,,included_representative,0,M_5da1ba726f547074,6540,TOX1360,1,1,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,1,M_f0b33f48e991838d,6541,TOX1361,1,1,train
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,0,M_a0156c4d05f29875,6543,TOX18795,1,0,train
6544,TOX18798,CCOc1ccccc1OCC,0.0,valid,CCOc1ccccc1OCC,CCOc1ccccc1OCC,c1ccccc1,0,,included_representative,0,M_c9e0abcf015674d6,6544,TOX18798,1,1,train
6545,TOX692,C1N2CN3CN1CN(C2)C3,0.0,valid,C1N2CN3CN1CN(C2)C3,C1N2CN3CN1CN(C2)C3,C1N2CN3CN1CN(C2)C3,0,,included_representative,0,M_64611f0e6cfe92fe,6545,TOX692,1,3,calibration
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,0,M_4e2e21785c56241a,6548,TOX1109,1,0,train
6549,TOX9281,CCCCCCCCCCCc1ccccc1,0.0,valid,CCCCCCCCCCCc1ccccc1,CCCCCCCCCCCc1ccccc1,c1ccccc1,0,,included_representative,0,M_a2bc692128239f0d,6549,TOX9281,1,1,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,0,M_e5c671a7712a7a1d,6550,TOX9280,1,3,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,0,M_3da60ba780d7b1a3,6551,TOX9287,1,4,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,1,M_08312ff41db90d36,6552,TOX1100,1,1,train
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,0,M_b43af419a855c3bd,6554,TOX1102,1,3,calibration
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,0,M_8b6949160d91bf78,6556,TOX1104,1,0,train
6558,TOX4466,Nc1ccc(C(=O)O)cc1,0.0,valid,Nc1ccc(C(=O)O)cc1,Nc1ccc(C(=O)O)cc1,c1ccccc1,0,,included_representative,0,M_8729a1ec63890e92,6558,TOX4466,1,1,train
6559,TOX4467,Nc1nc2ccccc2s1,0.0,valid,Nc1nc2ccccc2s1,Nc1nc2ccccc2s1,c1ccc2scnc2c1,0,,included_representative,0,M_edbc73372d2cd7f9,6559,TOX4467,1,4,test
6561,TOX699,CCCCCCc1ccc(O)cc1O,1.0,valid,CCCCCCc1ccc(O)cc1O,CCCCCCc1ccc(O)cc1O,c1ccccc1,0,,included_representative,1,M_19abbfe29be80878,6561,TOX699,1,1,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,0,M_d046a859721ff024,6562,TOX17649,1,0,train
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,0,M_4248465908d8d008,6566,TOX24715,1,2,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,0,M_f2de5be3eaadc792,6567,TOX24714,1,1,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,0,M_6ad66ccf634b578a,6568,TOX24241,1,0,train
6570,TOX24710,Cc1ccc(Cl)c(N)c1Cl,0.0,valid,Cc1ccc(Cl)c(N)c1Cl,Cc1ccc(Cl)c(N)c1Cl,c1ccccc1,0,,included_representative,0,M_4882004acacb6703,6570,TOX24710,1,1,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,0,M_99de7f1074eca614,6571,TOX24713,1,3,calibration
6572,TOX24712,COCc1ccc(COC)cc1,0.0,valid,COCc1ccc(COC)cc1,COCc1ccc(COC)cc1,c1ccccc1,0,,included_representative,0,M_25afcdfb5b3e163e,6572,TOX24712,1,1,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,0,M_f331efde01eaeda3,6573,TOX4507,1,1,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,1,M_4a9e27a77c3d1c52,6574,TOX27591,1,3,calibration
6575,TOX23941,O=CN1CCCCC1,0.0,valid,O=CN1CCCCC1,O=CN1CCCCC1,C1CCNCC1,0,,included_representative,0,M_f0eb85ab90ea74ca,6575,TOX23941,1,4,test
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6693,TOX5101,CN(C)c1cccc(O)c1,1.0,valid,CN(C)c1cccc(O)c1,CN(C)c1cccc(O)c1,c1ccccc1,0,,included_representative,1,M_5f552271021ec69d,6693,TOX5101,1,1,train
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6700,TOX1642,CCCCCCCCCCCCCCCCCC(=O)O,0.0,valid,CCCCCCCCCCCCCCCCCC(=O)O,CCCCCCCCCCCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,0,M_49fd924b6c4d2c81,6700,TOX1642,1,0,train
6701,TOX1641,CCCCCCCCC(=O)O,0.0,valid,CCCCCCCCC(=O)O,CCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,0,M_43fe0e80bb5f1172,6701,TOX1641,1,0,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,0,M_6bea15c4dcd2feda,6702,TOX1640,1,0,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,0,M_8717c9ab515da860,6703,TOX1647,1,0,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,0,M_e8d1d9a839f61e1e,6704,TOX1646,1,0,train
6705,TOX1645,CCCCCCCC(=O)O,0.0,valid,CCCCCCCC(=O)O,CCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,0,M_650a76d642912c07,6705,TOX1645,1,0,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,0,M_929715c2ea7352ab,6706,TOX25676,1,3,calibration
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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,0,M_7fec7258657a3b2d,6709,TOX2590,1,1,train
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,0,M_010fdd2b4bc686e1,6712,TOX14503,1,2,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,0,M_d92cd1c8285e32b7,6713,TOX923,1,4,test
6714,TOX920,Nc1cccc2ccccc12,0.0,valid,Nc1cccc2ccccc12,Nc1cccc2ccccc12,c1ccc2ccccc2c1,0,,included_representative,0,M_b2a989a03b5c3751,6714,TOX920,1,4,test
6715,TOX921,Nc1ccc2ccccc2c1,0.0,valid,Nc1ccc2ccccc2c1,Nc1ccc2ccccc2c1,c1ccc2ccccc2c1,0,,included_representative,0,M_62f67169d942b64a,6715,TOX921,1,4,test
6718,TOX929,NC(=O)c1cccnc1,0.0,valid,NC(=O)c1cccnc1,NC(=O)c1cccnc1,c1ccncc1,0,,included_representative,0,M_99bec20b4efd1c5f,6718,TOX929,1,2,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,1,M_7ac0b19da1fc9989,6720,TOX28626,1,0,train
6722,TOX28620,Nc1nnnn1-c1ccccc1,0.0,valid,Nc1nnnn1-c1ccccc1,Nc1nnnn1-c1ccccc1,c1ccc(-n2cnnn2)cc1,0,,included_representative,0,M_9ec8127abe9530df,6722,TOX28620,1,2,train
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,0,M_6f2631351ee8e604,6724,TOX28622,1,4,test
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,0,M_529879060cfcbcae,6726,TOX25459,1,3,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,0,M_7ae642f9310a8d9e,6727,TOX2984,1,4,test
6730,TOX25901,CC(=O)Oc1cccc(O)c1,0.0,valid,CC(=O)Oc1cccc(O)c1,CC(=O)Oc1cccc(O)c1,c1ccccc1,0,,included_representative,0,M_011d2d551d47f2d6,6730,TOX25901,1,1,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,1,M_360254b90aa462fb,6731,TOX25900,1,3,calibration
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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,0,M_8e92d8e291f12d9d,6733,TOX25906,1,2,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,0,M_a7c816524025c865,6734,TOX25453,1,3,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,0,M_2b1475fd47934097,6735,TOX25904,1,4,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,0,M_d5580f2ca0899a8d,6736,TOX24648,1,1,train
6737,TOX24647,C#CCN(C)Cc1ccccc1,0.0,valid,C#CCN(C)Cc1ccccc1,C#CCN(C)Cc1ccccc1,c1ccccc1,0,,included_representative,0,M_9ce39a62e681f967,6737,TOX24647,1,1,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,0,M_f3213bca791aeaf6,6738,TOX3460,1,2,train
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6741,TOX1917,CCCCCC,0.0,valid,CCCCCC,CCCCCC,__ACYCLIC__,0,,included_representative,0,M_ea844d76d3339573,6741,TOX1917,1,0,train
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6826,TOX4193,Cc1cc(Cl)ccc1OCCCC(=O)O,0.0,valid,Cc1cc(Cl)ccc1OCCCC(=O)O,Cc1cc(Cl)ccc1OCCCC(=O)O,c1ccccc1,0,,included_representative,0,M_eb325d00ba65a888,6826,TOX4193,1,1,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,0,M_db28f05c04cea254,6827,TOX4194,1,1,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,0,M_ffc7cb155dc29aae,6829,TOX4196,1,3,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,0,M_de727e85f2cc4755,6830;6831,TOX1122;TOX1123,2,3,calibration
6833,TOX4441,C=CCOC(=O)c1ccccc1N,0.0,valid,C=CCOC(=O)c1ccccc1N,C=CCOC(=O)c1ccccc1N,c1ccccc1,0,,included_representative,0,M_93999da93957b5b9,6833,TOX4441,1,1,train
6834,TOX1126,c1ccc2c(c1)Nc1ccccc1S2,1.0,valid,c1ccc2c(c1)Nc1ccccc1S2,c1ccc2c(c1)Nc1ccccc1S2,c1ccc2c(c1)Nc1ccccc1S2,0,,included_representative,1,M_e6008ac24d413469,6834,TOX1126,1,0,train
6835,TOX1124,Oc1ccccc1,0.0,valid,Oc1ccccc1,Oc1ccccc1,c1ccccc1,0,,included_representative,0,M_82b0491cd46906e0,6835;7690,TOX1124;TOX7072,2,1,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,1,M_8b6a078c20df8c97,6836,TOX1125,1,2,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,0,M_c24a78274cfc6cc4,6837,TOX5706,1,4,test
6838,TOX1128,CN(C)N=Nc1ccccc1,0.0,valid,CN(C)N=Nc1ccccc1,CN(C)N=Nc1ccccc1,c1ccccc1,0,,included_representative,0,M_bc73b00aba1fb2c1,6838,TOX1128,1,1,train
6839,TOX1129,S=C=Nc1ccccc1,1.0,valid,S=C=Nc1ccccc1,S=C=Nc1ccccc1,c1ccccc1,0,,included_representative,1,M_83f4702feb382c65,6839,TOX1129,1,1,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,0,M_86fc66e1ac7443ac,6840,TOX7188,1,0,train
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,0,M_8a556f4ed88fd94e,6842,TOX13538,1,3,calibration
6843,TOX7181,CC(C)Cc1ccccc1,0.0,valid,CC(C)Cc1ccccc1,CC(C)Cc1ccccc1,c1ccccc1,0,,included_representative,0,M_c5004b1379ecc7bd,6843,TOX7181,1,1,train
6844,TOX7186,CCOC(=O)Cl,0.0,valid,CCOC(=O)Cl,CCOC(=O)Cl,__ACYCLIC__,0,,included_representative,0,M_5dc75b78094cc126,6844,TOX7186,1,0,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,0,M_f85beaa7d4cd4cbd,6845,TOX7184,1,2,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,0,M_21454a3efb52eb34,6846,TOX7185,1,4,test
6847,TOX3878,c1ccc2cc3ccccc3cc2c1,1.0,valid,c1ccc2cc3ccccc3cc2c1,c1ccc2cc3ccccc3cc2c1,c1ccc2cc3ccccc3cc2c1,0,,included_representative,1,M_6fb4cbeebf372106,6847,TOX3878,1,2,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,0,M_a75bf93596b79009,6848,TOX24267,1,2,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,0,M_f3afe36f48fd757a,6849,TOX24266,1,2,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,0,M_0373fc7447da0498,6850,TOX24268,1,3,calibration
6851,TOX3870,Nc1ccncc1,0.0,valid,Nc1ccncc1,Nc1ccncc1,c1ccncc1,0,,included_representative,0,M_cec5078599fe0f06,6851,TOX3870,1,2,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,1,M_56e93df2e7e75a83,6852,TOX3871,1,4,test
6854,TOX307,COCCl,0.0,valid,COCCl,COCCl,__ACYCLIC__,0,,included_representative,0,M_6f9669b5fe73c479,6854,TOX307,1,0,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,0,M_12bc0626435b73cf,6855,TOX2690,1,4,test
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,0,M_9a20edc3c8f19e0c,6857,TOX2699,1,2,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,0,M_c06aefc8748934fe,6858,TOX303,1,0,train
6860,TOX28169,CCCCCCC(=O)c1ccccc1,0.0,valid,CCCCCCC(=O)c1ccccc1,CCCCCCC(=O)c1ccccc1,c1ccccc1,0,,included_representative,0,M_79836f2f681e3bd6,6860,TOX28169,1,1,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,0,M_5aa0477a2ec1a6a4,6861,TOX28162,1,3,calibration
6862,TOX28163,Cc1ccc(S)cc1,0.0,valid,Cc1ccc(S)cc1,Cc1ccc(S)cc1,c1ccccc1,0,,included_representative,0,M_5cb9fb462861a341,6862,TOX28163,1,1,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,1,M_39a0b100c3af1485,6863,TOX28160,1,2,train
6865,TOX28167,CCCCc1ccc(Cl)cc1,0.0,valid,CCCCc1ccc(Cl)cc1,CCCCc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,0,M_6e14533225b4fc54,6865,TOX28167,1,1,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,1,M_7ef9f809774db472,6866,TOX28164,1,1,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,1,M_2fbfd9c057f4ce5f,6867,TOX28165,1,3,calibration
6870,TOX6368,O=C(O)c1ccccc1O,0.0,valid,O=C(O)c1ccccc1O,O=C(O)c1ccccc1O,c1ccccc1,0,,included_representative,0,M_659f55e41ad58b23,6870,TOX6368,1,1,train
6871,TOX17511,CCOP(=S)(OCC)SCCl,0.0,valid,CCOP(=S)(OCC)SCCl,CCOP(=S)(OCC)SCCl,__ACYCLIC__,0,,included_representative,0,M_0e339d6f44300661,6871,TOX17511,1,0,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,0,M_4f2b3f503733b8e9,6872,TOX5310,1,1,train
6873,TOX5312,CCN1CCOCC1,0.0,valid,CCN1CCOCC1,CCN1CCOCC1,C1COCCN1,0,,included_representative,0,M_5d8b2cb75ab35973,6873,TOX5312,1,2,train
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,0,M_cdd53d5a6a464fa4,6875,TOX2474,1,4,test
6876,TOX2479,CCc1ccccc1O,0.0,valid,CCc1ccccc1O,CCc1ccccc1O,c1ccccc1,0,,included_representative,0,M_8ed115a478cc9e2e,6876,TOX2479,1,1,train
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,0,M_694c25fe39a386d4,6878,TOX3258,1,3,calibration
6879,TOX3254,Cc1ccccc1OCC(O)CO,0.0,valid,Cc1ccccc1OCC(O)CO,Cc1ccccc1OCC(O)CO,c1ccccc1,0,,included_representative,0,M_31783ebcde22e4eb,6879,TOX3254,1,1,train
6880,TOX3255,COc1ccccc1OCC1CNC(=O)O1,0.0,valid,COc1ccccc1OCC1CNC(=O)O1,COc1ccccc1OCC1CNC(=O)O1,O=C1NCC(COc2ccccc2)O1,0,,included_representative,0,M_16fe773e9847c438,6880,TOX3255,1,4,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,0,M_5547d0872d28a0a1,6881,TOX3252,1,4,test
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,0,M_971117f5c8fd7399,6884,TOX16515,1,2,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,1,M_407c6f6bd8631bde,6885,TOX12005,1,3,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,1,M_565bb503b3acd8a9,6886,TOX17023,1,4,test
6889,TOX29340,CCN1C=CN(C)C1C,0.0,valid,CCN1C=CN(C)C1C,CCN1C=CN(C)C1C,C1=CNCN1,0,,included_representative,0,M_52b26b973d2a9983,6889,TOX29340,1,2,train
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,0,M_1f42c3f3b0b482dc,6891,TOX29342,1,1,train
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,0,M_9520374866095e27,6893,TOX26640,1,3,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,0,M_938c5aa092aa8bc2,6894,TOX26643,1,3,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,1,M_95266b84d5c44720,6895,TOX26134,1,3,calibration
6897,TOX26139,CCN(CC)CCOc1ccccc1OC,0.0,valid,CCN(CC)CCOc1ccccc1OC,CCN(CC)CCOc1ccccc1OC,c1ccccc1,0,,included_representative,0,M_e7eab218570a48dd,6897,TOX26139,1,1,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,1,M_207743a6c42d7178,6898,TOX26138,1,0,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,1,M_bc282ca291729f2a,6899,TOX26648,1,2,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,0,M_2d374a44b70a7b10,6900,TOX4209,1,0,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,1,M_10be16bd398bc83e,6901,TOX20990,1,1,train
6902,TOX4200,Cc1cccc(O)c1,0.0,valid,Cc1cccc(O)c1,Cc1cccc(O)c1,c1ccccc1,0,,included_representative,0,M_dbb37b9fe1142c69,6902,TOX4200,1,1,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,0,M_ad3ef032f8a17559,6903,TOX4204,1,3,calibration
6904,TOX4206,CCSC(=O)N1CCCCCC1,0.0,valid,CCSC(=O)N1CCCCCC1,CCSC(=O)N1CCCCCC1,C1CCCNCC1,0,,included_representative,0,M_70e9a26fe1d3c137,6904,TOX4206,1,2,train
6905,TOX584,CCO,0.0,valid,CCO,CCO,__ACYCLIC__,0,,included_representative,0,M_ab1de819ede91df4,6905,TOX584,1,0,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,0,M_d57293c462d3d9fc,6906,TOX27614,1,0,train
6911,TOX7407,CCOP(=O)(Cl)Cl,0.0,valid,CCOP(=O)(Cl)Cl,CCOP(=O)(Cl)Cl,__ACYCLIC__,0,,included_representative,0,M_321a22d78e90f19e,6911,TOX7407,1,0,train
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,0,M_8989e9e598b0c60a,6913,TOX7402,1,1,train
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,0,M_3078e885445b0b44,6915,TOX26212,1,4,test
6916,TOX11294,CCOCC(=O)O,0.0,valid,CCOCC(=O)O,CCOCC(=O)O,__ACYCLIC__,0,,included_representative,0,M_216b0d80103d76ee,6916,TOX11294,1,0,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,1,M_5f25389ce1fe2337,6917,TOX11290,1,0,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,1,M_684c8acd1876aaa2,6918,TOX26740,1,2,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,0,M_81c8929afa95aea9,6919,TOX27517,1,0,train
6922,TOX27510,CCCC(=O)OCc1ccccc1,0.0,valid,CCCC(=O)OCc1ccccc1,CCCC(=O)OCc1ccccc1,c1ccccc1,0,,included_representative,0,M_6287d4051de6b970,6922,TOX27510,1,1,train
6923,TOX27511,CCCCCCCCCCCCCCCC(=O)OCC,0.0,valid,CCCCCCCCCCCCCCCC(=O)OCC,CCCCCCCCCCCCCCCC(=O)OCC,__ACYCLIC__,0,,included_representative,0,M_4cdf46f75a8ccc39,6923,TOX27511,1,0,train
6931,TOX27519,CCCCCCOC(=O)C(C)C,0.0,valid,CCCCCCOC(=O)C(C)C,CCCCCCOC(=O)C(C)C,__ACYCLIC__,0,,included_representative,0,M_08db6b423db02327,6931,TOX27519,1,0,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,0,M_b4b1cf60aaf10a27,6932,TOX5557,1,0,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,0,M_1ca7bb3e70c27bbc,6933,TOX8033,1,1,train
6934,TOX5551,COc1ccccc1/C=C/C=O,0.0,valid,COc1ccccc1/C=C/C=O,COc1ccccc1C=CC=O,c1ccccc1,0,,included_representative,0,M_073ba2c0d328fb95,6934,TOX5551,1,1,train
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,1,M_af8adebdd3a08b41,6936,TOX5558,1,4,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,0,M_2f708a4f4e1f7866,6937,TOX21646,1,4,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,0,M_4cb233fd7a63f3f1,6938,TOX21641,1,1,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,0,M_595166c9a9eadb64,6939,TOX21643,1,1,train
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,0,M_0ea0f34a56e6c6d3,6943,TOX27776,1,4,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,1,M_65534d407976f4dc,6944,TOX27775,1,4,test
6946,TOX6115,c1ccc2c(c1)CCNC2,0.0,valid,c1ccc2c(c1)CCNC2,c1ccc2c(c1)CCNC2,c1ccc2c(c1)CCNC2,0,,included_representative,0,M_33083127c1f38268,6946,TOX6115,1,4,test
6947,TOX6118,c1ccc2c(c1)CCCC2,0.0,valid,c1ccc2c(c1)CCCC2,c1ccc2c(c1)CCCC2,c1ccc2c(c1)CCCC2,0,,included_representative,0,M_6a4523c26b4e6510,6947,TOX6118,1,2,train
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,0,M_52d9deebd6ee45d6,6949,TOX9329,1,0,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,0,M_a4199e3d1264f86a,6950,TOX5122,1,0,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,1,M_9b6fb8ae60c1f19f,6951,TOX9320,1,1,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,0,M_f8df6252db84f787,6952,TOX9325,1,4,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,0,M_a98ee7e7ff071f88,6953,TOX9327,1,3,calibration
6956,TOX21916,CCCCOC(=O)C(=O)OCCCC,0.0,valid,CCCCOC(=O)C(=O)OCCCC,CCCCOC(=O)C(=O)OCCCC,__ACYCLIC__,0,,included_representative,0,M_bf9c228d23f1fd20,6956,TOX21916,1,0,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,0,M_3654789eb8edeb48,6957,TOX21917,1,0,train
6959,TOX1597,CCCCCCC=O,0.0,valid,CCCCCCC=O,CCCCCCC=O,__ACYCLIC__,0,,included_representative,0,M_ce58e95e786fc87e,6959,TOX1597,1,0,train
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,0,M_3eef38a1923366ef,6961,TOX25618,1,4,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,0,M_decbe0d031b32f1b,6962,TOX25616,1,3,calibration
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,0,M_a457524c9f5a4a99,6966,TOX25611,1,2,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,0,M_2e9e6fdfd535870b,6967,TOX14528,1,4,test
6969,TOX24382,Cc1ncsc1CCO,0.0,valid,Cc1ncsc1CCO,Cc1ncsc1CCO,c1cscn1,0,,included_representative,0,M_41d51fc8e8254961,6969,TOX24382,1,2,train
6970,TOX24383,c1ccc(Sc2ccccc2)cc1,0.0,valid,c1ccc(Sc2ccccc2)cc1,c1ccc(Sc2ccccc2)cc1,c1ccc(Sc2ccccc2)cc1,0,,included_representative,0,M_debd7abf26c40eab,6970,TOX24383,1,4,test
6971,TOX1590,CCCCCCCCCCCC(=O)O,0.0,valid,CCCCCCCCCCCC(=O)O,CCCCCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,0,M_19a08fb93a79c267,6971,TOX1590,1,0,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,0,M_c4f798acef36b19a,6973,TOX902,1,4,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,0,M_fdb5ad6a8397f0aa,6974,TOX28394,1,2,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,0,M_e878a3b989c0dc0c,6975,TOX6653,1,1,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,0,M_00bf07372ac8e932,6976,TOX28989,1,3,calibration
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,0,M_9d4f58ccf3f7958a,6978,TOX25924,1,2,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,0,M_3a5dfbc3a4eab0e2,6979,TOX25927,1,4,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,0,M_0577fabe2e762b25,6980,TOX25929,1,3,calibration
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,0,M_85e9a5c694204eca,6982,TOX28608,1,2,train
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7024,TOX29118,Cc1cc(O)ccc1N,1.0,valid,Cc1cc(O)ccc1N,Cc1cc(O)ccc1N,c1ccccc1,0,,included_representative,1,M_65258110a4b33284,7024,TOX29118,1,1,train
7026,TOX29117,Cc1cccc(O)c1N,0.0,valid,Cc1cccc(O)c1N,Cc1cccc(O)c1N,c1ccccc1,0,,included_representative,0,M_e985bc4ea4fd3c92,7026,TOX29117,1,1,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,1,M_9eeb33ff8973aba6,7027,TOX29110,1,4,test
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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,0,M_84db1abb31c8f394,7031,TOX12493,1,4,test
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7047,TOX14091,CCCCC(=O)Cl,0.0,valid,CCCCC(=O)Cl,CCCCC(=O)Cl,__ACYCLIC__,0,,included_representative,0,M_50ea4fa508fd27b1,7047,TOX14091,1,0,train
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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,0,M_7a93f494ee4c0a25,7057,TOX27187,1,0,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,0,M_dbec028171980b3d,7058,TOX27186,1,1,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,0,M_f26ec28440e3cc9a,7059,TOX27180,1,1,train
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,0,M_1e17b8778c4da356,7061,TOX27182,1,0,train
7062,TOX27189,CCCCCCCCCCOC(C)=O,0.0,valid,CCCCCCCCCCOC(C)=O,CCCCCCCCCCOC(C)=O,__ACYCLIC__,0,,included_representative,0,M_cc56bb0c712fba8f,7062,TOX27189,1,0,train
7063,TOX27188,CC(=O)OCCC1CCCCC1,0.0,valid,CC(=O)OCCC1CCCCC1,CC(=O)OCCC1CCCCC1,C1CCCCC1,0,,included_representative,0,M_3064cefb49452f10,7063,TOX27188,1,3,calibration
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,1,M_5ef5fef234fae98d,7065,TOX1322,1,0,train
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,1,M_907fe202859665c4,7067,TOX1327,1,0,train
7068,TOX1328,C1CCOC1,0.0,valid,C1CCOC1,C1CCOC1,C1CCOC1,0,,included_representative,0,M_92623ccd36bc322b,7068,TOX1328,1,3,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,0,M_0504a157d5dd07ee,7069,TOX25229,1,4,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,0,M_27b4bd7a9647c7d2,7070,TOX6625,1,3,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,0,M_363803e169c8d621,7071,TOX9136,1,4,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,0,M_c69af49093c741ce,7072,TOX9133,1,1,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,0,M_ba988f58ecb80994,7073,TOX25223,1,3,calibration
7075,TOX24251,CCOc1ccc(O)cc1,0.0,valid,CCOc1ccc(O)cc1,CCOc1ccc(O)cc1,c1ccccc1,0,,included_representative,0,M_b6a3ba93c56de33d,7075,TOX24251,1,1,train
7078,TOX1498,Brc1nc2ccccc2s1,0.0,valid,Brc1nc2ccccc2s1,Brc1nc2ccccc2s1,c1ccc2scnc2c1,0,,included_representative,0,M_c80b42becb0dcc28,7078,TOX1498,1,4,test
7079,TOX1499,CCC(C)Br,0.0,valid,CCC(C)Br,CCC(C)Br,__ACYCLIC__,0,,included_representative,0,M_f97a1a5b8ac40c66,7079,TOX1499,1,0,train
7080,TOX1492,N#CCc1ccccc1,0.0,valid,N#CCc1ccccc1,N#CCc1ccccc1,c1ccccc1,0,,included_representative,0,M_335aadd732e14bee,7080,TOX1492,1,1,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,0,M_b44a14a9a92d6e73,7081,TOX13098,1,3,calibration
7082,TOX1491,N#Cc1ccccc1,0.0,valid,N#Cc1ccccc1,N#Cc1ccccc1,c1ccccc1,0,,included_representative,0,M_f7baa28500cc392d,7082,TOX1491,1,1,train
7083,TOX1496,N#CCBr,0.0,valid,N#CCBr,N#CCBr,__ACYCLIC__,0,,included_representative,0,M_2a7ceb047f2fede5,7083,TOX1496,1,0,train
7084,TOX1495,O=C(O)CBr,0.0,valid,O=C(O)CBr,O=C(O)CBr,__ACYCLIC__,0,,included_representative,0,M_b80543948a7e5f74,7084,TOX1495,1,0,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,0,M_f26660e592c94b1d,7085,TOX28285,1,3,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,0,M_53b4a7a395eddc6d,7086,TOX28988,1,4,test
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,0,M_af82e9505ab3d227,7088,TOX13512,1,2,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,0,M_8a0063841f2d259f,7089,TOX28980,1,3,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,0,M_e81c1d3517133162,7090,TOX28983,1,2,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,0,M_3ce2561cd294341e,7091,TOX13519,1,0,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,0,M_8bb1197960ef0da4,7092,TOX28985,1,2,train
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,0,M_fec2b922e8839ee4,7094,TOX28987,1,1,train
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,0,M_1cc477c64854dbea,7097,TOX24205,1,3,calibration
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,1,M_ef641fb4f68038ae,7099,TOX24203,1,3,calibration
7100,TOX24202,CCCCCCCCOC(C)=O,0.0,valid,CCCCCCCCOC(C)=O,CCCCCCCCOC(C)=O,__ACYCLIC__,0,,included_representative,0,M_d2b508bf7ec9e65c,7100,TOX24202,1,0,train
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,0,M_1f92e4b4fca63f69,7102,TOX24200,1,0,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,0,M_000870d55d2ef975,7103,TOX24208,1,2,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,0,M_b24e031ecf2cbd97,7104,TOX2679,1,4,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,1,M_f03edcebae747884,7105,TOX2678,1,2,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,0,M_5863336457cda2bb,7106,TOX2676,1,0,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,0,M_e3e17968e84eb538,7107,TOX2674,1,2,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,1,M_3e25e0790bef7ac0,7109,TOX2671,1,2,train
7110,TOX20343,O=C(CBr)OCc1ccccc1,0.0,valid,O=C(CBr)OCc1ccccc1,O=C(CBr)OCc1ccccc1,c1ccccc1,0,,included_representative,0,M_4fe30cb4c7b7a02a,7110,TOX20343,1,1,train
7111,TOX28181,CCCCCc1ccc(Cl)cc1,0.0,valid,CCCCCc1ccc(Cl)cc1,CCCCCc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,0,M_9691fb0a591318b1,7111,TOX28181,1,1,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,0,M_c63e0c69c4ea1af1,7112,TOX28182,1,2,train
7113,TOX28183,COC(=O)c1ccccc1C,0.0,valid,COC(=O)c1ccccc1C,COC(=O)c1ccccc1C,c1ccccc1,0,,included_representative,0,M_41c70ae4399dcadc,7113,TOX28183,1,1,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,0,M_f68a171bd4df1610,7114,TOX28184,1,1,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,0,M_4324e925570ad7d1,7115,TOX28185,1,4,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,0,M_6afdf610179609a7,7116,TOX28186,1,1,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,0,M_1aa621b1d38a32c6,7117,TOX6309,1,1,train
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,1,M_f96916ee67bb7b6c,7119,TOX6303,1,2,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,0,M_b4a00828a660241b,7120,TOX6302,1,1,train
7121,TOX6307,Cc1cccc(C)c1N,0.0,valid,Cc1cccc(C)c1N,Cc1cccc(C)c1N,c1ccccc1,0,,included_representative,0,M_94028d0820b0c944,7121,TOX6307,1,1,train
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,0,M_4c91c4a81264dbc9,7126,TOX5371,1,0,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,0,M_0d841aba6b4e2629,7127,TOX5370,1,1,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,0,M_88934fe553983617,7128,TOX2417,1,1,train
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,1,M_0c1e063f4db07238,7131,TOX3231,1,4,test
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,1,M_1159732b94001fa5,7136,TOX12390,1,3,calibration
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,0,M_6934b19993d9cf23,7139,TOX25550,1,2,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,0,M_fc02cb4137b2d4f0,7140,TOX25551,1,3,calibration
7146,TOX6997,COc1ccc(C=O)cc1,0.0,valid,COc1ccc(C=O)cc1,COc1ccc(C=O)cc1,c1ccccc1,0,,included_representative,0,M_a62f868f402662a1,7146,TOX6997,1,1,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,1,M_2d30b4ed10f7318a,7147,TOX14776,1,1,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,0,M_3fbd0865936e7c5d,7148,TOX14773,1,2,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,0,M_be25dd0892979456,7149,TOX12544,1,2,train
7150,TOX6773,CC(O)CCO,0.0,valid,CC(O)CCO,CC(O)CCO,__ACYCLIC__,0,,included_representative,0,M_6413e1218b117384,7150,TOX6773,1,0,train
7151,TOX6775,O=C(O)CCS,0.0,valid,O=C(O)CCS,O=C(O)CCS,__ACYCLIC__,0,,included_representative,0,M_62e064d033c4a747,7151,TOX6775,1,0,train
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,0,M_c57dc96081d76b12,7153;7158,TOX29326;TOX29329,2,3,calibration
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7156,TOX29321,CCCCN1C=CN(C)C1,0.0,valid,CCCCN1C=CN(C)C1,CCCCN1C=CN(C)C1,C1=CNCN1,0,,included_representative,0,M_18a8dbef4509ec7e,7156,TOX29321,1,2,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,1,M_04dc25ee088f919d,7157,TOX12549,1,3,calibration
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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,0,M_4e2a5ac8cf394099,7161,TOX4955,1,0,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,1,M_5fa6d750d3b17f2a,7162,TOX4956,1,1,train
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,0,M_e54b7e5800a854b8,7165,TOX23892,1,2,train
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,0,M_a7ccdb0038d81e04,7167,TOX23896,1,2,train
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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,0,M_ddcb622f27542a2a,7174,TOX28563,1,2,train
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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,0,M_7f324ea35e687312,7178,TOX7425,1,1,train
7179,TOX7427,CN(C)CCOCCO,0.0,valid,CN(C)CCOCCO,CN(C)CCOCCO,__ACYCLIC__,0,,included_representative,0,M_de03e114a04a7807,7179,TOX7427,1,0,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,0,M_a328bdd5ee01ae91,7180,TOX26119,1,4,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,0,M_a151eb01544a8354,7181,TOX26118,1,3,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,0,M_9bcaaa45ecd73322,7182,TOX26110,1,2,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,0,M_d67d24154ef90c27,7183,TOX26113,1,2,train
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,1,M_779343e49ed5e0e9,7186,TOX26114,1,4,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,0,M_1af0251587cc94d7,7187,TOX26117,1,3,calibration
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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,0,M_24fb03e15134d458,7189,TOX27578,1,0,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,0,M_fa816347b943d9cd,7190,TOX27579,1,0,train
7191,TOX493,CO[PH](=O)OC,0.0,valid,CO[PH](=O)OC,CO[PH](=O)OC,__ACYCLIC__,0,,included_representative,0,M_4981afa421210b05,7191,TOX493,1,0,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,0,M_fa85792b3b74ffb3,7192,TOX27574,1,0,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,0,M_259ef1b71e9e3e47,7193,TOX27576,1,2,train
7195,TOX7282,ClP(Cl)c1ccccc1,0.0,valid,ClP(Cl)c1ccccc1,ClP(Cl)c1ccccc1,c1ccccc1,0,,included_representative,0,M_dd15f635d3c8292d,7195,TOX7282,1,1,train
7197,TOX5571,Cc1c(O)cccc1O,0.0,valid,Cc1c(O)cccc1O,Cc1c(O)cccc1O,c1ccccc1,0,,included_representative,0,M_c2b478c0288b35e9,7197,TOX5571,1,1,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,0,M_7b1fc74794043c26,7198,TOX8010,1,0,train
7199,TOX21668,c1ccc(CCc2ccccc2)cc1,0.0,valid,c1ccc(CCc2ccccc2)cc1,c1ccc(CCc2ccccc2)cc1,c1ccc(CCc2ccccc2)cc1,0,,included_representative,0,M_8a8babb228839613,7199,TOX21668,1,4,test
7200,TOX5572,COC(=O)c1ccccc1,0.0,valid,COC(=O)c1ccccc1,COC(=O)c1ccccc1,c1ccccc1,0,,included_representative,0,M_7af636d52dc38439,7200,TOX5572,1,1,train
7202,TOX5574,Cc1ccc(CO)cc1,0.0,valid,Cc1ccc(CO)cc1,Cc1ccc(CO)cc1,c1ccccc1,0,,included_representative,0,M_4296b3ea87752d6e,7202,TOX5574,1,1,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,0,M_ea0bbe3cbd6ab742,7203,TOX5577,1,0,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,0,M_941e218970f5b0c1,7204,TOX8016,1,0,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,0,M_cab44470ea1d730d,7205,TOX21663,1,3,calibration
7206,TOX21661,N#Cc1ccccc1O,0.0,valid,N#Cc1ccccc1O,N#Cc1ccccc1O,c1ccccc1,0,,included_representative,0,M_5342ceeb9562a22e,7206,TOX21661,1,1,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,1,M_7164b5bacf99fac7,7207,TOX21665,1,1,train
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,0,M_44b6e0aa4693c3ab,7210,TOX14698,1,1,train
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,0,M_22d2601d6b3f4367,7212,TOX27795,1,3,calibration
7215,TOX27799,CC1NCCOC1c1ccccc1,0.0,valid,CC1NCCOC1c1ccccc1,CC1NCCOC1c1ccccc1,c1ccc(C2CNCCO2)cc1,0,,included_representative,0,M_47f471619cd3968b,7215,TOX27799,1,2,train
7218,TOX9302,CCCCCC(CO)CCC,0.0,valid,CCCCCC(CO)CCC,CCCCCC(CO)CCC,__ACYCLIC__,0,,included_representative,0,M_cdc6998e4b84ad08,7218,TOX9302,1,0,train
7219,TOX6171,Cc1cccc2[nH]nnc12,0.0,valid,Cc1cccc2[nH]nnc12,Cc1cccc2[nH]nnc12,c1ccc2[nH]nnc2c1,0,,included_representative,0,M_5825351811f8e52e,7219,TOX6171,1,4,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,0,M_67cb23ef6c9d9356,7220,TOX9300,1,3,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,0,M_bd173ff15f24a0ec,7221,TOX6173,1,0,train
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,0,M_cd43e60b007952d6,7223,TOX6175,1,4,test
7224,TOX5141,O=C(NCO)NCO,0.0,valid,O=C(NCO)NCO,O=C(NCO)NCO,__ACYCLIC__,0,,included_representative,0,M_9b741446cc0d6fa7,7224,TOX5141,1,0,train
7225,TOX5143,Cc1cccc(O)c1C,0.0,valid,Cc1cccc(O)c1C,Cc1cccc(O)c1C,c1ccccc1,0,,included_representative,0,M_3fe4f7d6709bf3a3,7225,TOX5143,1,1,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,0,M_98151f13c1b88264,7226,TOX5145,1,1,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,0,M_e14d4fb4919ad1e9,7227,TOX5148,1,1,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,1,M_d104d2f4fca3f957,7228,TOX5149,1,1,train
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,0,M_f93e16e94510bd89,7230,TOX28964,1,2,train
7232,TOX28965,Nc1c[n+](N2CCOCC2)no1,0.0,valid,Nc1c[n+](N2CCOCC2)no1,Nc1c[n+](N2CCOCC2)no1,c1c[n+](N2CCOCC2)no1,0,,included_representative,0,M_e11eec1df93433f0,7232,TOX28965,1,4,test
7233,TOX10060,CC(C)(Cl)Cl,0.0,valid,CC(C)(Cl)Cl,CC(C)(Cl)Cl,__ACYCLIC__,0,,included_representative,0,M_21368b64d2c0240d,7233,TOX10060,1,0,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,0,M_16d405e3636d6bf9,7234,TOX28968,1,2,train
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,0,M_dbea805364da93a2,7236,TOX25637,1,4,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,0,M_bd20844e41e09ea3,7237,TOX28969,1,4,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,0,M_2e1055d9f301c41b,7238,TOX25631,1,2,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,0,M_bcd114d4bedf962d,7239,TOX25633,1,2,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,0,M_87cb800ac3b21fb2,7240,TOX25632,1,4,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,0,M_cd7159d52b0abe7c,7241,TOX25639,1,3,calibration
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,0,M_24906252cfc402ef,7243,TOX20222,1,4,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,0,M_7b589bcf7f2f1d7b,7244,TOX14549,1,3,calibration
7246,TOX4764,O=Cc1ccccc1Cl,0.0,valid,O=Cc1ccccc1Cl,O=Cc1ccccc1Cl,c1ccccc1,0,,included_representative,0,M_7c76cbfd595991f1,7246,TOX4764,1,1,train
7247,TOX4761,Nc1cccc(Cl)c1,0.0,valid,Nc1cccc(Cl)c1,Nc1cccc(Cl)c1,c1ccccc1,0,,included_representative,0,M_ab0a79a156d9ac23,7247,TOX4761,1,1,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,0,M_8dc3c62e63dff04b,7248,TOX2084,1,1,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,0,M_5198b8add8d628d5,7249,TOX25946,1,3,calibration
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,0,M_1c9dbf03535fc089,7251,TOX25944,1,4,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,0,M_e82c437a2820d1f1,7252,TOX25943,1,3,calibration
7254,TOX2082,CC(=O)Nc1ccccc1O,0.0,valid,CC(=O)Nc1ccccc1O,CC(=O)Nc1ccccc1O,c1ccccc1,0,,included_representative,0,M_3e8d1bfe56d8cfd4,7254,TOX2082,1,1,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,0,M_2219ccb9190ad17a,7255,TOX25940,1,2,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,0,M_45d0be4a0ec9014e,7256,TOX2089,1,1,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,0,M_af3731b2bbdb8129,7257,TOX25948,1,2,train
7258,TOX7228,C=CCCC#N,0.0,valid,C=CCCC#N,C=CCCC#N,__ACYCLIC__,0,,included_representative,0,M_9eb14b386a23b37d,7258,TOX7228,1,0,train
7260,TOX7223,CCCCOC(=O)CC,0.0,valid,CCCCOC(=O)CC,CCCCOC(=O)CC,__ACYCLIC__,0,,included_representative,0,M_2d1badcd4d0b9b5b,7260,TOX7223,1,0,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,0,M_8bc2ba11aa56de2a,7261,TOX7222,1,4,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,0,M_f36eb24fb182835a,7262,TOX3938,1,1,train
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,0,M_64d303a5f8df0faf,7264,TOX3936,1,0,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,0,M_660af18117987f30,7265,TOX3427,1,3,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,0,M_13da0535166e98da,7266,TOX3426,1,1,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,1,M_72fea72499c8fce1,7267,TOX3932,1,1,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,0,M_dae2ac91e4d331d4,7268,TOX3422,1,4,test
7269,TOX1689,CCCCCCCCCCC,0.0,valid,CCCCCCCCCCC,CCCCCCCCCCC,__ACYCLIC__,0,,included_representative,0,M_60685b3fce10ddfa,7269,TOX1689,1,0,train
7270,TOX1688,CCCCCCCCCCC=O,0.0,valid,CCCCCCCCCCC=O,CCCCCCCCCCC=O,__ACYCLIC__,0,,included_representative,0,M_23c31106803daa53,7270,TOX1688,1,0,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,0,M_af41550b829a0e4d,7271,TOX1685,1,3,calibration
7272,TOX1684,CCCCCCCCCCCCC(=O)O,0.0,valid,CCCCCCCCCCCCC(=O)O,CCCCCCCCCCCCC(=O)O,__ACYCLIC__,0,,included_representative,0,M_91f2e922c334a729,7272,TOX1684,1,0,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,0,M_8294c3e15aad57d4,7273,TOX1683,1,0,train
7275,TOX2332,CCC(C)c1ccc(O)cc1,1.0,valid,CCC(C)c1ccc(O)cc1,CCC(C)c1ccc(O)cc1,c1ccccc1,0,,included_representative,1,M_e76813f554ee91dd,7275,TOX2332,1,1,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,0,M_51dd48ad3fe2271f,7276,TOX7364,1,0,train
7277,TOX2331,CCC(C)c1ccccc1O,1.0,valid,CCC(C)c1ccccc1O,CCC(C)c1ccccc1O,c1ccccc1,0,,included_representative,1,M_ed083bf357b349c7,7277,TOX2331,1,1,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,0,M_a37cb1c526e09cb8,7278,TOX13701,1,0,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,0,M_0dd6d8b12ffb9345,7279,TOX782,1,3,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,1,M_27c66814660a96a3,7280,TOX784,1,4,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,1,M_2838cd31129061a2,7281,TOX24544,1,0,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,0,M_56a5948f1ed65ed7,7282,TOX24545,1,2,train
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,0,M_68b456c6708e761b,7284,TOX24541,1,3,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,0,M_69923c7ef7926132,7285,TOX24543,1,4,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,0,M_4de082dd2427fdea,7286,TOX3680,1,3,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,1,M_0ad67759b1800078,7287,TOX3685,1,4,test
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,1,M_fa80273b2232b0cf,7289,TOX3687,1,3,calibration
7295,TOX1976,OCCOc1ccccc1,0.0,valid,OCCOc1ccccc1,OCCOc1ccccc1,c1ccccc1,0,,included_representative,0,M_810ee20df722c966,7295,TOX1976,1,1,train
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,0,M_21bc051ab1c6f04a,7298,TOX25496,1,3,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,0,M_5da7125d2451b1b2,7299,TOX527,1,3,calibration
7301,TOX257,Oc1ccccc1O,0.0,valid,Oc1ccccc1O,Oc1ccccc1O,c1ccccc1,0,,included_representative,0,M_d6044096af0493cf,7301,TOX257,1,1,train
7302,TOX250,ClC(Cl)(Cl)Cl,0.0,valid,ClC(Cl)(Cl)Cl,ClC(Cl)(Cl)Cl,__ACYCLIC__,0,,included_representative,0,M_e83bb7f7f8a2eb92,7302,TOX250,1,0,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,1,M_a7859cf80a4a6e3b,7303,TOX523,1,1,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,0,M_56ef8b9b32f102c6,7304,TOX252,1,0,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,0,M_6f8ed4623af581be,7305,TOX253,1,3,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,0,M_caa492e9bb0fc37e,7306,TOX528,1,1,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,0,M_f41731bf0d08578f,7307,TOX529,1,1,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,0,M_f6a4244d08bfd04d,7308,TOX2785,1,2,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,0,M_156b3d55fb55f800,7309,TOX21329,1,1,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,0,M_a6285f15e95a59a4,7310,TOX21328,1,1,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,0,M_07d73ed640431512,7311,TOX21327,1,2,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,0,M_41bcecb147bf2c2f,7312,TOX21321,1,0,train
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,0,M_6b20387bdd295f60,7318,TOX29134,1,1,train
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,1,M_b7f99314648fcbf4,7321,TOX21494,1,0,train
7322,TOX21491,OCC=Cc1ccccc1,0.0,valid,OCC=Cc1ccccc1,OCC=Cc1ccccc1,c1ccccc1,0,,included_representative,0,M_074152045aa230ef,7322,TOX21491,1,1,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,0,M_21425dab90cfff9e,7323,TOX21490,1,0,train
7324,TOX21492,CCCC(CC)c1ccccc1,0.0,valid,CCCC(CC)c1ccccc1,CCCC(CC)c1ccccc1,c1ccccc1,0,,included_representative,0,M_90b3acc71365916b,7324,TOX21492,1,1,train
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,0,M_e623b8ade0ba9a09,7326,TOX6564,1,0,train
7329,TOX5963,CCCSC(=O)Cl,0.0,valid,CCCSC(=O)Cl,CCCSC(=O)Cl,__ACYCLIC__,0,,included_representative,0,M_5cd9d506415767b8,7329,TOX5963,1,0,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,0,M_b97dcc3526d02268,7330,TOX26131,1,4,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,0,M_9e3fb4383c650d3b,7331,TOX5967,1,0,train
7332,TOX5969,C1COC1,0.0,valid,C1COC1,C1COC1,C1COC1,0,,included_representative,0,M_c87b7a7a34ed4cbe,7332,TOX5969,1,3,calibration
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,0,M_68e072b0f3bcce36,7334,TOX26560,1,0,train
7335,TOX26561,NCc1ccccc1Sc1ccccc1CO,0.0,valid,NCc1ccccc1Sc1ccccc1CO,NCc1ccccc1Sc1ccccc1CO,c1ccc(Sc2ccccc2)cc1,0,,included_representative,0,M_1a6a6ceb772d9cc2,7335,TOX26561,1,4,test
7337,TOX26564,CCCc1ccc(C(=O)O)cc1,0.0,valid,CCCc1ccc(C(=O)O)cc1,CCCc1ccc(C(=O)O)cc1,c1ccccc1,0,,included_representative,0,M_b0228affa95407b6,7337,TOX26564,1,1,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,0,M_1ca22ca23b944071,7338,TOX26565,1,2,train
7339,TOX26566,C=CCCCCCCCCC(=O)OC,0.0,valid,C=CCCCCCCCCC(=O)OC,C=CCCCCCCCCC(=O)OC,__ACYCLIC__,0,,included_representative,0,M_e3161804c5d942ae,7339,TOX26566,1,0,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,0,M_a78ec1128bf1e4a6,7340,TOX26567,1,1,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,0,M_6a7272cca00d2c67,7341,TOX26568,1,2,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,0,M_0df7b41dbe381803,7342,TOX26569,1,2,train
7344,TOX26130,CNc1c2c(nn1C)CCCC2,0.0,valid,CNc1c2c(nn1C)CCCC2,CNc1c2c(nn1C)CCCC2,c1[nH]nc2c1CCCC2,0,,included_representative,0,M_846b21625c517d10,7344,TOX26130,1,4,test
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,0,M_d80b5f1307dc2579,7347,TOX21540,1,1,train
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,1,M_a41ae779477532b8,7349,TOX3197,1,0,train
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,0,M_97477cdb2a856f7a,7351,TOX26306,1,2,train
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,0,M_2586129b88c76a83,7353,TOX26300,1,4,test
7355,TOX27680,CC(=O)c1sc(C)nc1C,0.0,valid,CC(=O)c1sc(C)nc1C,CC(=O)c1sc(C)nc1C,c1cscn1,0,,included_representative,0,M_f75a15479722f860,7355,TOX27680,1,2,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,0,M_d1b6e2f6074a3afe,7356,TOX27681,1,0,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,0,M_191f8a9389a845d0,7357,TOX28567,1,4,test
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,0,M_2927311800c4808d,7359,TOX25825,1,1,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,0,M_4a07b67874adbb7e,7360,TOX1309,1,2,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,1,M_3b3c651be82187f3,7361,TOX4159,1,2,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,0,M_a4775cc072c669d7,7362,TOX4154,1,4,test
7365,TOX1307,ClC=CCCl,0.0,valid,ClC=CCCl,ClC=CCCl,__ACYCLIC__,0,,included_representative,0,M_3c87ee30310b4fc1,7365,TOX1307,1,0,train
7366,TOX1304,NCCS(=O)(=O)O,1.0,valid,NCCS(=O)(=O)O,NCCS(=O)(=O)O,__ACYCLIC__,0,,included_representative,1,M_223d9fad21b2a382,7366,TOX1304,1,0,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,0,M_f03154b3120bf450,7367,TOX1305,1,4,test
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,0,M_c2a1ce1bda9acfc7,7369,TOX7635,1,0,train
7372,TOX4484,COc1cccc2sc(N)nc12,1.0,valid,COc1cccc2sc(N)nc12,COc1cccc2sc(N)nc12,c1ccc2scnc2c1,0,,included_representative,1,M_8c8e3d497c7a204a,7372,TOX4484,1,4,test
7373,TOX4485,COc1ccc2nc(N)sc2c1,0.0,valid,COc1ccc2nc(N)sc2c1,COc1ccc2nc(N)sc2c1,c1ccc2scnc2c1,0,,included_representative,0,M_6b51d3cf968347d9,7373,TOX4485,1,4,test
7380,TOX21861,CCOP(O)OCC,0.0,valid,CCO[PH](=O)OCC,CCO[PH](=O)OCC,__ACYCLIC__,0,,included_representative,0,M_6f281d4d0cec644c,7380,TOX21861,1,0,train
7382,TOX24953,OCCc1ccncc1,0.0,valid,OCCc1ccncc1,OCCc1ccncc1,c1ccncc1,0,,included_representative,0,M_a2c8a95fc76ab05b,7382,TOX24953,1,2,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,0,M_29c5321e1c9b0138,7383,TOX24951,1,0,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,1,M_1ad8eb447a3db83c,7384,TOX24950,1,4,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,0,M_7bd6ad058c014da6,7385,TOX24221,1,2,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,1,M_ccf5936ede7021bb,7386,TOX24223,1,3,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,0,M_71f8382b3a2e80af,7387,TOX6098,1,1,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,0,M_425e347cc8768bb4,7388,TOX6091,1,0,train
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,0,M_cbf1d882151e954b,7390,TOX2658,1,4,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,1,M_74bd35809c023393,7391,TOX5689,1,1,train
7392,TOX5688,C1COCCN1,0.0,valid,C1COCCN1,C1COCCN1,C1COCCN1,0,,included_representative,0,M_f2e394232156ef1f,7392,TOX5688,1,2,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,0,M_1967df0ee1feffd8,7393,TOX5680,1,1,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,1,M_b691b59411269958,7394,TOX2655,1,1,train
7396,TOX6325,COc1ccc(NC(C)=O)cc1,0.0,valid,COc1ccc(NC(C)=O)cc1,COc1ccc(NC(C)=O)cc1,c1ccccc1,0,,included_representative,0,M_7f8325baa65c02f0,7396,TOX6325,1,1,train
7397,TOX24445,BrCc1ccc(Br)cc1,0.0,valid,BrCc1ccc(Br)cc1,BrCc1ccc(Br)cc1,c1ccccc1,0,,included_representative,0,M_0ffe90c2d5cd2ec0,7397,TOX24445,1,1,train
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,0,M_f9ec790de6d32179,7401,TOX25796,1,4,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,0,M_4ef218cf3137b13e,7402,TOX9848,1,0,train
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,0,M_34cd36d7cf1d88b5,7404,TOX25795,1,2,train
7405,TOX5355,O=CCCCC=O,0.0,valid,O=CCCCC=O,O=CCCCC=O,__ACYCLIC__,0,,included_representative,0,M_9a865e8670ff05bd,7405,TOX5355,1,0,train
7408,TOX2432,c1ccc2c(c1)ccc1c3ccccc3ccc21,0.0,valid,c1ccc2c(c1)ccc1c3ccccc3ccc21,c1ccc2c(c1)ccc1c3ccccc3ccc21,c1ccc2c(c1)ccc1c3ccccc3ccc21,0,,included_representative,0,M_acfdaa02d2fa8d27,7408,TOX2432,1,2,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,0,M_48d869a96ab97734,7409,TOX2439,1,3,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,0,M_05c3665ea1a32749,7410,TOX14286,1,4,test
7411,TOX14287,CCCCCCCC1CCC(=O)O1,0.0,valid,CCCCCCCC1CCC(=O)O1,CCCCCCCC1CCC(=O)O1,O=C1CCCO1,0,,included_representative,0,M_abf426e92067bcdd,7411,TOX14287,1,2,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,0,M_8cafa32606798367,7412,TOX14282,1,1,train
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,0,M_f20393ed2488a6f0,7415,TOX12624,1,0,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,1,M_b5c94a63369bf832,7416,TOX12627,1,0,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,0,M_8a224d253ed9a2db,7417,TOX12622,1,2,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,0,M_006730b97e307ff9,7418,TOX12623,1,2,train
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,0,M_90642a0cdb70ba58,7421,TOX25574,1,3,calibration
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,0,M_35daa53e9466f47f,7423,TOX25572,1,3,calibration
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,0,M_3e0788f98b75042b,7425,TOX25570,1,4,test
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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,1,M_f1d70d9736714e7c,7428,TOX18887,1,4,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,1,M_41081d81cab4ae2e,7429,TOX18666,1,2,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,1,M_1098273d831f1eae,7430,TOX18888,1,2,train
7432,TOX16288,CCCCCCCCCCC(CO)CCCCCCCC,0.0,valid,CCCCCCCCCCC(CO)CCCCCCCC,CCCCCCCCCCC(CO)CCCCCCCC,__ACYCLIC__,0,,included_representative,0,M_4773bd292980f6ce,7432,TOX16288,1,0,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,0,M_d8ff7e2c2debcfa5,7433,TOX7050,1,0,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,1,M_3c25f75e3b786250,7434,TOX7052,1,1,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,0,M_808e1f6f4dda57ca,7435,TOX3744,1,4,test
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,1,M_8c2555ede47f3b4e,7437,TOX3746,1,3,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,0,M_b8368503752c18e4,7438,TOX3747,1,4,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,1,M_5891247965af1de9,7439,TOX3216,1,2,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,0,M_e72a9f67ca7cd5ea,7440,TOX3214,1,2,train
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,0,M_f039d014b36741a1,7442,TOX3748,1,2,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,0,M_80c2825700926437,7443,TOX3749,1,3,calibration
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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,0,M_8597ddc437d436dd,7446,TOX4978,1,1,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,0,M_74eea978d83f96f5,7447,TOX4979,1,1,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,0,M_d8710fdaade795cc,7448,TOX4976,1,1,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,0,M_541b4faa6612429e,7449,TOX4977,1,1,train
7451,TOX4970,O=Cc1c(Cl)cccc1Cl,0.0,valid,O=Cc1c(Cl)cccc1Cl,O=Cc1c(Cl)cccc1Cl,c1ccccc1,0,,included_representative,0,M_2ae819f129e08531,7451,TOX4970,1,1,train
7455,TOX7443,C=CC(=O)NCOCCCC,0.0,valid,C=CC(=O)NCOCCCC,C=CC(=O)NCOCCCC,__ACYCLIC__,0,,included_representative,0,M_adeae1d244527961,7455,TOX7443,1,0,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,0,M_7da0c6eec46ac4c4,7456,TOX7441,1,4,test
7457,TOX7449,CCCCCCCCCC#N,0.0,valid,CCCCCCCCCC#N,CCCCCCCCCC#N,__ACYCLIC__,0,,included_representative,0,M_42e75f71b7a1fab5,7457,TOX7449,1,0,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,0,M_aa9a47a2b6a82217,7458,TOX469,1,3,calibration
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,0,M_dfd3223c4c1bad14,7461,TOX26179,1,4,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,1,M_d971a6ede8a2c9bc,7462,TOX26178,1,4,test
7465,TOX29307,CCCCCCCCCBr,0.0,valid,CCCCCCCCCBr,CCCCCCCCCBr,__ACYCLIC__,0,,included_representative,0,M_0372c124bb454931,7465,TOX29307,1,0,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,0,M_0093a75c12855444,7466,TOX29301,1,1,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,0,M_3b25289543eeed2d,7467,TOX29303,1,1,train
7468,TOX27552,CCCCCCOC(=O)CCCCC,0.0,valid,CCCCCCOC(=O)CCCCC,CCCCCCOC(=O)CCCCC,__ACYCLIC__,0,,included_representative,0,M_e4503d019f55f65c,7468,TOX27552,1,0,train
7470,TOX27551,CCCCC1CCCCC(=O)O1,0.0,valid,CCCCC1CCCCC(=O)O1,CCCCC1CCCCC(=O)O1,O=C1CCCCCO1,0,,included_representative,0,M_59efd11337140226,7470,TOX27551,1,2,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,0,M_6738225599b87d0b,7471,TOX27556,1,0,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,0,M_27f034e552b67b7e,7472,TOX27554,1,1,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,0,M_291a9abc42c5ce5f,7473,TOX27558,1,0,train
7474,TOX27559,CCCCCCOC(=O)CCC,0.0,valid,CCCCCCOC(=O)CCC,CCCCCCOC(=O)CCC,__ACYCLIC__,0,,included_representative,0,M_9caf053bf85d285a,7474,TOX27559,1,0,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,1,M_084ddb592d0ed89a,7475,TOX21680,1,0,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,1,M_a07a0a1d2ddb0d32,7476,TOX21681,1,3,calibration
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,0,M_9d80f0931216e458,7480,TOX21689,1,2,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,1,M_848d1a6bc6cbdc35,7481,TOX4276,1,0,train
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,0,M_eff6011ce43830b0,7483,TOX26798,1,1,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,0,M_c22d7f4c4359b809,7484,TOX14113,1,2,train
7486,TOX26791,CCCCCc1ccc(C)cc1O,1.0,valid,CCCCCc1ccc(C)cc1O,CCCCCc1ccc(C)cc1O,c1ccccc1,0,,included_representative,1,M_3c994ab713087ac0,7486,TOX26791,1,1,train
7487,TOX26790,CCCOC(=O)c1ccccc1O,0.0,valid,CCCOC(=O)c1ccccc1O,CCCOC(=O)c1ccccc1O,c1ccccc1,0,,included_representative,0,M_1c306d2a10110ad1,7487,TOX26790,1,1,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,0,M_2f4caa5bb563c309,7488,TOX26795,1,2,train
7489,TOX22089,CCCCCCCCCCCCSC#N,0.0,valid,CCCCCCCCCCCCSC#N,CCCCCCCCCCCCSC#N,__ACYCLIC__,0,,included_representative,0,M_5f7d04270c3a30ff,7489,TOX22089,1,0,train
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,0,M_86396db4f94aafa4,7493,TOX22084,1,1,train
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,0,M_567710a0c4df24c9,7495,TOX25296,1,1,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,0,M_8a344cc7a6f9bc97,7496,TOX9670,1,4,test
7499,TOX24909,CO[Si](C)(OC)c1ccccc1,0.0,valid,CO[Si](C)(OC)c1ccccc1,CO[Si](C)(OC)c1ccccc1,c1ccccc1,0,,included_representative,0,M_cca8a8035dfca0b0,7499,TOX24909,1,1,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,0,M_b6d796e29271921c,7500,TOX20795,1,1,train
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,0,M_2facf54b6c6c78ab,7503,TOX5167,1,4,test
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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,1,M_f6efc1f8e3b49aa5,7506,TOX865,1,3,calibration
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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,0,M_24553351e7dfb2a3,7511,TOX20245,1,4,test
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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,0,M_076f990333cad32c,7520,TOX2524,1,4,test
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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,0,M_b4c46c0f81a04eaa,7522;7523,TOX1518;TOX1517,2,0,train
7524,TOX1516,CCC(C)=O,0.0,valid,CCC(C)=O,CCC(C)=O,__ACYCLIC__,0,,included_representative,0,M_a6d7f82acf053a5c,7524,TOX1516,1,0,train
7526,TOX1513,CCCC=O,0.0,valid,CCCC=O,CCCC=O,__ACYCLIC__,0,,included_representative,0,M_db6de2fd6561aa41,7526,TOX1513,1,0,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,0,M_a21af27680c7b856,7528,TOX2991,1,2,train
7529,TOX7201,CCC(=O)OC,0.0,valid,CCC(=O)OC,CCC(=O)OC,__ACYCLIC__,0,,included_representative,0,M_ccc51878bebf4306,7529,TOX7201,1,0,train
7530,TOX7200,c1cc(-c2ccncc2)ccn1,0.0,valid,c1cc(-c2ccncc2)ccn1,c1cc(-c2ccncc2)ccn1,c1cc(-c2ccncc2)ccn1,0,,included_representative,0,M_dee9bd7aa80fd759,7530,TOX7200,1,4,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,0,M_55a550b608c5667a,7531,TOX7205,1,4,test
7532,TOX7204,CN=C=S,0.0,valid,CN=C=S,CN=C=S,__ACYCLIC__,0,,included_representative,0,M_eba28e7b61370bb2,7532,TOX7204,1,0,train
7533,TOX7206,CC(C)=CCO,0.0,valid,CC(C)=CCO,CC(C)=CCO,__ACYCLIC__,0,,included_representative,0,M_72f7fb25e1ef6cc4,7533,TOX7206,1,0,train
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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,1,M_c905362868671a35,7537,TOX5209,1,3,calibration
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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,0,M_af137fc90515c352,7546,TOX24564,1,0,train
7547,TOX24565,NCCCOCCOCCOCCCN,0.0,valid,NCCCOCCOCCOCCCN,NCCCOCCOCCOCCCN,__ACYCLIC__,0,,included_representative,0,M_537d4efa150a93c8,7547,TOX24565,1,0,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,1,M_40e1809d32f05300,7548,TOX17038,1,1,train
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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,0,M_9b878331cc2dacb1,7550,TOX25965,1,4,test
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,0,M_56d0be54b7eb3b36,7552,TOX25967,1,3,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,0,M_540da1e5f73bfb5b,7553,TOX25961,1,1,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,1,M_3c31decb6db1573e,7554,TOX25960,1,2,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,0,M_833ff032d7d8950f,7555,TOX25963,1,1,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,0,M_c116d02c14d94113,7556,TOX501,1,3,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,0,M_73a506a14d04e8d8,7557,TOX504,1,2,train
7558,TOX505,CN(C)CCO,0.0,valid,CN(C)CCO,CN(C)CCO,__ACYCLIC__,0,,included_representative,0,M_7c4f360ab8e50281,7558,TOX505,1,0,train
7559,TOX507,CN(C)c1ccccc1,0.0,valid,CN(C)c1ccccc1,CN(C)c1ccccc1,c1ccccc1,0,,included_representative,0,M_fe2f0f3af081380a,7559,TOX507,1,1,train
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,0,M_f7ff2dab57638f8e,7561,TOX509,1,3,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,1,M_3349264ce7d3bc68,7562,TOX21306,1,4,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,0,M_5f20e3f7f30b2212,7563,TOX21302,1,4,test
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,0,M_25ba24335e8ec366,7565,TOX28521,1,1,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,0,M_14064c677abf7f0d,7566,TOX3007,1,1,train
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,0,M_bfce8b39492cd027,7569,TOX28526,1,2,train
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,0,M_c38688c1718db3bb,7571,TOX3000,1,3,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,0,M_b5b542e5297947d3,7572,TOX25210,1,1,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,0,M_9b79919e7604cc3b,7573,TOX25217,1,3,calibration
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,1,M_e58d72fc7945b7a6,7575,TOX25215,1,1,train
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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,1,M_bf66ddc38f568dbc,7597,TOX26320,1,4,test
7598,TOX26321,C=CCN1CCc2nc(N)sc2CC1,0.0,valid,C=CCN1CCc2nc(N)sc2CC1,C=CCN1CCc2nc(N)sc2CC1,c1nc2c(s1)CCNCC2,0,,included_representative,0,M_96378a1aeef78528,7598,TOX26321,1,2,train
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,0,M_d8fe67e03e8c5822,7600,TOX26324,1,2,train
7602,TOX6572,CC(C)(C)NSc1nc2ccccc2s1,1.0,valid,CC(C)(C)NSc1nc2ccccc2s1,CC(C)(C)NSc1nc2ccccc2s1,c1ccc2scnc2c1,0,,included_representative,1,M_4b4db6feeee61f40,7602,TOX6572,1,4,test
7604,TOX15186,CC1=CC(=O)CCC1,0.0,valid,CC1=CC(=O)CCC1,CC1=CC(=O)CCC1,O=C1C=CCCC1,0,,included_representative,0,M_7aa2262c615f7be1,7604,TOX15186,1,3,calibration
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,0,M_f110b2c7d42185ee,7606,TOX7588,1,4,test
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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,0,M_426f9e64b13d245a,7609,TOX7584,1,4,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,0,M_4d818106f2564183,7610,TOX7857,1,0,train
7611,TOX7852,Cc1cccc(Cl)c1,0.0,valid,Cc1cccc(Cl)c1,Cc1cccc(Cl)c1,c1ccccc1,0,,included_representative,0,M_77049395535861ab,7611,TOX7852,1,1,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,0,M_c0d36dfb5d1831d2,7612,TOX7581,1,4,test
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7615,TOX4174,CCCCSP(=O)(SCCCC)SCCCC,0.0,valid,CCCCSP(=O)(SCCCC)SCCCC,CCCCSP(=O)(SCCCC)SCCCC,__ACYCLIC__,0,,included_representative,0,M_e4145c1ec0b53317,7615,TOX4174,1,0,train
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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,0,M_87c80162c658a457,7617,TOX4170,1,3,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,0,M_e3a60af5332b098c,7618,TOX24029,1,3,calibration
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,1,M_ade9686cfdc757b0,7620,TOX1181,1,3,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,0,M_904a9beff004a338,7621,TOX17584,1,1,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,0,M_02395381a9fae94e,7622,TOX27058,1,0,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,0,M_3f20fc56036425bf,7623,TOX1184,1,4,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,0,M_bd3382aeb7faf36e,7624,TOX1185,1,3,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,0,M_efd9633793d197bb,7625,TOX17580,1,0,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,0,M_98dbfab26124406f,7626,TOX1188,1,1,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,0,M_845a0023e255e4a6,7627,TOX27052,1,4,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,0,M_734c0e16540bc7a6,7628,TOX27051,1,0,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,0,M_7839e808b6175371,7629,TOX27050,1,4,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,0,M_32d382eaea86fb4a,7630,TOX27057,1,0,train
7631,TOX27056,CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC,0.0,valid,CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC,CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC,__ACYCLIC__,0,,included_representative,0,M_f2e2b27b22a8c827,7631,TOX27056,1,0,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,0,M_c11ee9f9d3308344,7632,TOX27055,1,3,calibration
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,0,M_b9f62ce9ff5d8790,7634,TOX24794,1,2,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,0,M_c41857d7f55f4650,7635,TOX24972,1,0,train
7636,TOX24791,CCC(=O)OCc1ccccc1,0.0,valid,CCC(=O)OCc1ccccc1,CCC(=O)OCc1ccccc1,c1ccccc1,0,,included_representative,0,M_e9caeaaf77bb9e33,7636,TOX24791,1,1,train
7637,TOX24790,Cc1cccc(Nc2ccccc2)c1,1.0,valid,Cc1cccc(Nc2ccccc2)c1,Cc1cccc(Nc2ccccc2)c1,c1ccc(Nc2ccccc2)cc1,0,,included_representative,1,M_538e5865a240430c,7637,TOX24790,1,3,calibration
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,0,M_10d2a5fe9f6977c7,7639,TOX24976,1,0,train
7640,TOX24979,NS(=O)(=O)c1ccccc1Cl,0.0,valid,NS(=O)(=O)c1ccccc1Cl,NS(=O)(=O)c1ccccc1Cl,c1ccccc1,0,,included_representative,0,M_84a264674af4b537,7640,TOX24979,1,1,train
7642,TOX24799,CC(C)(C)C1CCCCC1O,0.0,valid,CC(C)(C)C1CCCCC1O,CC(C)(C)C1CCCCC1O,C1CCCCC1,0,,included_representative,0,M_182bf4ca3503c6b5,7642,TOX24799,1,3,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,0,M_c295bf8d723aff5a,7643,TOX24798,1,0,train
7646,TOX2636,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1,0.0,valid,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1,c1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,0,,included_representative,0,M_ea85a7134058aafc,7646,TOX2636,1,3,calibration
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,0,M_f3113ed5246a99f4,7648,TOX2982,1,3,calibration
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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,0,M_8797c53c55355f6a,7656,TOX25772,1,4,test
7660,TOX25776,Cc1cn[nH]c1,0.0,valid,Cc1cn[nH]c1,Cc1cn[nH]c1,c1cn[nH]c1,0,,included_representative,0,M_ced10074b3a497ab,7660,TOX25776,1,4,test
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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,1,M_60f3767950061cb2,7668,TOX13008,1,1,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,1,M_6a1ce442f4617cda,7669,TOX12352,1,2,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,0,M_4088871384dfce98,7670,TOX12354,1,4,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,0,M_6e2aa037f63592ef,7671,TOX12355,1,2,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,0,M_4bc1c721a0000f5d,7672,TOX12356,1,3,calibration
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,0,M_0c2f1ec67dfeb2ad,7674,TOX12358,1,0,train
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,0,M_a0df7a606a7fe12b,7676,TOX25514,1,3,calibration
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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,1,M_282c9f9fcabeb9e6,7678,TOX25511,1,4,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,0,M_2d44c0452a4fa16a,7679,TOX16514,1,2,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,0,M_1718c0430977ec95,7680,TOX25513,1,3,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,0,M_8a863ae4a310ca89,7681,TOX25519,1,4,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,1,M_78e7e8a753a32a68,7682,TOX28548,1,2,train
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7693,TOX4911,CCCCC/C=C/C=C/C=O,1.0,valid,CCCCC=CC=CCC=O,CCCCC=CC=CCC=O,__ACYCLIC__,0,,included_representative,1,M_7974966fe61bf3c7,7693,TOX4911,1,0,train
7694,TOX4912,C1CCC2CCCCC2C1,0.0,valid,C1CCC2CCCCC2C1,C1CCC2CCCCC2C1,C1CCC2CCCCC2C1,0,,included_representative,0,M_716e53b4a2f4edbc,7694,TOX4912,1,3,calibration
7695,TOX4913,CCCCCCCCCC,0.0,valid,CCCCCCCCCC,CCCCCCCCCC,__ACYCLIC__,0,,included_representative,0,M_add4757fb77db09a,7695,TOX4913,1,0,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,0,M_3174200286d3d95d,7696,TOX4915,1,0,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,0,M_3e21640d0a7ac41d,7697,TOX4916,1,0,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,0,M_249e43f020375ce2,7698,TOX4917,1,0,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,0,M_22b52a4048a44746,7701,TOX17208,1,3,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,0,M_29254cfc7cf1ce49,7702,TOX7467,1,2,train
7703,TOX7461,NNC(=S)NN,0.0,valid,NNC(=S)NN,NNC(=S)NN,__ACYCLIC__,0,,included_representative,0,M_e8babb48a8e969e1,7703,TOX7461,1,0,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,0,M_1f3a1eb859a669ca,7704,TOX21512,1,1,train
7706,TOX21514,CCCCC/C=C\CCC=O,0.0,valid,CCCCC/C=C\CCC=O,CCCCCC=CCCC=O,__ACYCLIC__,0,,included_representative,0,M_6fd611c23545df42,7706,TOX21514,1,0,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,0,M_57fb1a5214784620,7707,TOX26759,1,2,train
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,0,M_5d90141af7617684,7709,TOX21517,1,3,calibration
7710,TOX21518,COc1ccc(CCO)cc1,0.0,valid,COc1ccc(CCO)cc1,COc1ccc(CCO)cc1,c1ccccc1,0,,included_representative,0,M_72ef622b6af50f28,7710,TOX21518,1,1,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,0,M_9a4eb66f14dfbbe1,7711,TOX21519,1,0,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,1,M_25433e39c2198405,7712,TOX11980,1,2,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,0,M_11935c1b0df1f26a,7713,TOX26155,1,3,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,0,M_9b30f18134302691,7714,TOX26154,1,4,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,0,M_101ea8b413374a15,7715,TOX26157,1,3,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,1,M_30758453d9b991b5,7716,TOX26156,1,4,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,0,M_6adb398aeba1e10a,7717,TOX26151,1,2,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,0,M_fba3cd5cdab0a401,7718,TOX26150,1,3,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,0,M_3444130ef5ed314f,7719,TOX26153,1,1,train
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,0,M_8944c1b4f7c73eed,7724,TOX27202,1,0,train
7725,TOX27203,CCC(=O)OCCOc1ccccc1,0.0,valid,CCC(=O)OCCOc1ccccc1,CCC(=O)OCCOc1ccccc1,c1ccccc1,0,,included_representative,0,M_5773e9054de7ddc3,7725,TOX27203,1,1,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,0,M_310ba29c3c361c21,7726,TOX27200,1,3,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,0,M_017ae6d633414795,7727,TOX27201,1,1,train
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,1,M_56167e0002845839,7735,TOX26752,1,4,test
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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,0,M_c11c718055e384da,7762,TOX4729,1,3,calibration
7763,TOX1530,O=C1CCCCC1Cl,0.0,valid,O=C1CCCCC1Cl,O=C1CCCCC1Cl,O=C1CCCCC1,0,,included_representative,0,M_858b5db7085e868c,7763,TOX1530,1,4,test
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7767,TOX7263,CCCCCOC(C)=O,0.0,valid,CCCCCOC(C)=O,CCCCCOC(C)=O,__ACYCLIC__,0,,included_representative,0,M_c53f40452fdb7f20,7767,TOX7263,1,0,train
7768,TOX7267,CCCCCCCCCCCCCC,0.0,valid,CCCCCCCCCCCCCC,CCCCCCCCCCCCCC,__ACYCLIC__,0,,included_representative,0,M_a6b6ad6ec3aca81c,7768,TOX7267,1,0,train
7769,TOX7266,CCCCCCCCCCCCC,0.0,valid,CCCCCCCCCCCCC,CCCCCCCCCCCCC,__ACYCLIC__,0,,included_representative,0,M_35dd06842567796c,7769,TOX7266,1,0,train
7770,TOX7265,OCCCCCCO,0.0,valid,OCCCCCCO,OCCCCCCO,__ACYCLIC__,0,,included_representative,0,M_27202c8d3f1cb282,7770,TOX7265,1,0,train
7772,TOX7268,CCCCCCCCCCCCCCC,0.0,valid,CCCCCCCCCCCCCCC,CCCCCCCCCCCCCCC,__ACYCLIC__,0,,included_representative,0,M_7faca991130a61f2,7772,TOX7268,1,0,train
7773,TOX3973,CSc1ccc(Cl)cc1,0.0,valid,CSc1ccc(Cl)cc1,CSc1ccc(Cl)cc1,c1ccccc1,0,,included_representative,0,M_6d7e5e413f75a619,7773,TOX3973,1,1,train
7774,TOX3971,Clc1ccc2ccccc2c1,0.0,valid,Clc1ccc2ccccc2c1,Clc1ccc2ccccc2c1,c1ccc2ccccc2c1,0,,included_representative,0,M_55b0153978789ab6,7774,TOX3971,1,4,test
7775,TOX3977,Cc1ccccc1Cl,0.0,valid,Cc1ccccc1Cl,Cc1ccccc1Cl,c1ccccc1,0,,included_representative,0,M_a7085584e6d9a69f,7775,TOX3977,1,1,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,0,M_8a037208daaface5,7776,TOX3974,1,1,train
7777,TOX18298,Oc1ccc2ccc3cccc4ccc1c2c34,1.0,valid,Oc1ccc2ccc3cccc4ccc1c2c34,Oc1ccc2ccc3cccc4ccc1c2c34,c1cc2ccc3cccc4ccc(c1)c2c34,0,,included_representative,1,M_7a69b351bbe39f78,7777,TOX18298,1,0,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,1,M_10f8b062dfee31b7,7778,TOX749,1,1,train
7779,TOX745,Cn1c(N)nc2c3cccnc3ccc21,0.0,valid,Cn1c(N)nc2c3cccnc3ccc21,Cn1c(N)nc2c3cccnc3ccc21,c1cnc2ccc3[nH]cnc3c2c1,0,,included_representative,0,M_ef9f006162322234,7779,TOX745,1,3,calibration
7780,TOX742,NC(=O)CI,0.0,valid,NC(=O)CI,NC(=O)CI,__ACYCLIC__,0,,included_representative,0,M_f84a14b17befc850,7780,TOX742,1,0,train
7781,TOX743,IC(I)I,0.0,valid,IC(I)I,IC(I)I,__ACYCLIC__,0,,included_representative,0,M_9a1f243b4f4d9ae8,7781,TOX743,1,0,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,0,M_74a37516f1885ca6,7782,TOX740,1,2,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,0,M_60de6d96c3d0525c,7783,TOX24580,1,0,train
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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,0,M_271f4acb7e4b73b7,7786,TOX24584,1,1,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,1,M_52e0226cb241cc6d,7787,TOX24585,1,0,train
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,1,M_8057eb5b450eed1a,7791,TOX27850,1,2,train
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,1,M_717ce4bb1432d159,7793,TOX27856,1,4,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,0,M_c671727383a0e9fb,7794,TOX27855,1,4,test
7795,TOX27854,CN1CCc2cc3c(cc2C1O)OCO3,0.0,valid,CN1CCc2cc3c(cc2C1O)OCO3,CN1CCc2cc3c(cc2C1O)OCO3,c1c2c(cc3c1OCO3)CNCC2,0,,included_representative,0,M_a80f38f85238da6c,7795,TOX27854,1,3,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,1,M_eb5a81c5edbb076a,7796,TOX27859,1,1,train
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,1,M_716710b501e73b9d,7798,TOX9602,1,3,calibration
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,0,M_cbd18bc607b47e8e,7800,TOX25980,1,4,test
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,0,M_d3a7ea8ad0ca9479,7802,TOX25985,1,3,calibration
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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,0,M_d17aff6353eca678,7805,TOX25988,1,4,test
7806,TOX298,Clc1ccccc1,0.0,valid,Clc1ccccc1,Clc1ccccc1,c1ccccc1,0,,included_representative,0,M_48220ac360214204,7806,TOX298,1,1,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,1,M_f6c60418c6e09493,7807,TOX299,1,3,calibration
7809,TOX569,CCC1CO1,0.0,valid,CCC1CO1,CCC1CO1,C1CO1,0,,included_representative,0,M_2e31aa0b5d09edf5,7809,TOX569,1,4,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,0,M_a4cf7afcb82693f3,7810,TOX562,1,0,train
7814,TOX566,ClCC1CO1,0.0,valid,ClCC1CO1,ClCC1CO1,C1CO1,0,,included_representative,0,M_8a7f3be34cd7ec40,7814,TOX566,1,4,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,0,M_6b599d234f2062a2,7815,TOX567,1,2,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,0,M_09af6dfc27abdd6e,7816,TOX3398,1,4,test
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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,0,M_96a783c498f76b2d,7818,TOX25188,1,2,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,0,M_0e59c4c1106943a3,7819,TOX25183,1,2,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,0,M_44e518d8ebe94b75,7820,TOX25182,1,4,test
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,0,M_b3851df9d69a4b28,7822,TOX25180,1,4,test
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,0,M_28fd53abc6ab064a,7824,TOX25186,1,2,train
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,1,M_f76db574f8f50320,7830,TOX2724,1,3,calibration
