compound_id,source_rows,mol_ids,identity,scaffold_group,y,decision_score,p_raw,p_calibrated,p_prevalence,predicted_at_0_5,predicted_at_development_threshold
M_1fec2e6032a7893a,0,TOX3021,CCOc1ccc2nc(S(N)(=O)=O)sc2c1,c1ccc2scnc2c1,0,-0.9020531066178514,0.2886287661347306,0.24624472714827506,0.1476624857468643,0,1
M_bb7db521275b5424,11,TOX25238,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,-8.212047413594206,0.0002712909379069337,0.012939811733032085,0.1476624857468643,0,0
M_83204d7da64e16fd,15;3261,TOX14833;TOX915,O=C(O)Cc1cccc2ccccc12,c1ccc2ccccc2c1,0,-3.3261535009934295,0.03468478756145814,0.10109576658519692,0.1476624857468643,0,0
M_7a997c50f61daed9,44;3367,TOX4110;TOX17555,CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,O=C(CNc1ccccc1)OCc1cccc(Oc2ccccc2)c1,1,2.102856967224314,0.8911805509331947,0.550607064131568,0.1476624857468643,1,1
M_aa531ec704ef17b4,49,TOX24280,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,c1ccc2c(CC3CC4CCN3CC4)ccnc2c1,0,-2.765801632162694,0.05920041231920333,0.12580081818924446,0.1476624857468643,0,0
M_d0e8d4e8c92f2ed9,77,TOX2967,CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,-3.8645035032911514,0.020542488588546758,0.08151567978381707,0.1476624857468643,0,0
M_f50474da123ecd19,79,TOX2617,COC(=O)C1=CCCN(C)C1,C1=CCNCC1,0,-5.505100085173689,0.004049516356977168,0.041342969358197285,0.1476624857468643,0,0
M_33c85ac5b7c5eefc,90,TOX25755,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C=CBr,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,-4.414856954511742,0.011951713001641702,0.06512946648305587,0.1476624857468643,0,0
M_367201e7959ca29f,104,TOX12375,CC(=NNC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O,O=C(NN=Cc1ccccn1)Nc1ccccc1,0,-0.7381915635635137,0.32339972553050783,0.2598672050981505,0.1476624857468643,0,1
M_8616188a20806b08,108,TOX25531,CCNC1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,O=S1(=O)NCCc2ccsc21,0,-2.6962921249681355,0.06319250414609551,0.12920221687247646,0.1476624857468643,0,0
M_0c0040d4ebd87ab6,118,TOX24394,CC(C)(C)C1CCC(=O)CC1,O=C1CCCCC1,0,-2.942440425821266,0.05009501670544888,0.11750086226606357,0.1476624857468643,0,0
M_132f2cb30d194c0e,120,TOX28634,CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21,c1ccc(C2=NCCNc3ccccc32)cc1,0,-3.2624016150934763,0.03688380084397427,0.10367299175234987,0.1476624857468643,0,0
M_9a7c15ad40f12eb3,135,TOX4286,CC1CN1,C1CN1,0,-3.5579610527169017,0.027707297891176322,0.09219858758181851,0.1476624857468643,0,0
M_e3a9041eb18e6d08,136,TOX4287,CCc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1,O=C1CNC(c2ccccn2)=N1,0,-4.970607824694165,0.006891112161520996,0.05173463829278494,0.1476624857468643,0,0
M_1d20f4a4bfa7cb44,138,TOX25447,Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1,c1ccc(COC(Cn2ccnc2)c2ccccc2)cc1,0,-1.2853883423620949,0.21663440453016314,0.21629799725221852,0.1476624857468643,0,1
M_36d39449f8663a97,144,TOX17262,CC(=O)C1C(C#N)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C,C1=C2CCCCC2C2CCC3CCCC3C2C1,0,-2.087278827978464,0.11033941409739743,0.1624480646032648,0.1476624857468643,0,0
M_c69dec033446b4d0,157,TOX2107,Cc1ncc[nH]1,c1c[nH]cn1,0,-3.046722204993151,0.045359196384324875,0.11282684363195089,0.1476624857468643,0,0
M_ab34b42188631f07,164,TOX27262,Cc1cc(SC2C(=O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO,O=C1CC(CCc2ccccc2)OC(=O)C1Sc1ccccc1,0,-1.4450227482865983,0.19076875202492388,0.2046314143954444,0.1476624857468643,0,1
M_d203510713340f57,165,TOX27263,CCn1nc(C)c2c1C(=O)NCC(c1ccc(O)cc1)=N2,O=C1NCC(c2ccccc2)=Nc2cn[nH]c21,0,-2.343246351623514,0.08760408758160936,0.14770375913661615,0.1476624857468643,0,0
M_087b53a0a567ea22,166,TOX26647,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,0,-3.6228677332930688,0.026011323045763105,0.08983645874063494,0.1476624857468643,0,0
M_1cc8b5b1216ed764,168,TOX3721,COC1CC(OC2C(C)C(=O)OC(C)C(C)C(OC(C)=O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3OC(C)=O)C2C)OC(C)C1OC(C)=O,O=C1CC(OC2CCCCO2)CC(OC2CCCCO2)CCC2(CO2)C(=O)CCCCO1,0,1.716417492890118,0.8476668110783607,0.5082813231185929,0.1476624857468643,1,1
M_fb7798f75f8e7a9d,186,TOX7246,O=C1CCCN1,O=C1CCCN1,0,-4.642215993425678,0.009544347541837044,0.05929823321007119,0.1476624857468643,0,0
M_82e01dd4368adb40,198,TOX21880,Cc1cc(OC(=O)N(C)C)nn1C(=O)N(C)C,c1cn[nH]c1,0,-1.6544316488014392,0.16051089874364138,0.19004548887405323,0.1476624857468643,0,1
M_236c497389fbafcb,207,TOX767,CC=Cc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,-1.8231097400746896,0.13906114704466074,0.1788855272950798,0.1476624857468643,0,0
M_5a58b7921bfacc7a,209,TOX21085,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,O=c1ccn2c3c(c(N4CCNCC4)ccc13)OCC2,0,-6.117770926055863,0.0021985178193102673,0.03188713413331631,0.1476624857468643,0,0
M_2d75d262c206e22e,213,TOX27870,O=C(c1ccccc1)c1cc(Cl)ccc1O,O=C(c1ccccc1)c1ccccc1,1,-1.292791680183858,0.21538066482358675,0.2157464466031764,0.1476624857468643,0,1
M_ac9c7652142449dc,220,TOX6266,O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO,O=c1[nH]c(=O)[nH]c(=O)[nH]1,0,-7.266788689016458,0.0006978636652285384,0.019481787457727346,0.1476624857468643,0,0
M_cf08e032282ef83b,227,TOX5070,CC1=CC(C)(C)Nc2ccccc21,C1=Cc2ccccc2NC1,1,2.2267808379161496,0.9026287931665169,0.5640556030652544,0.1476624857468643,1,1
M_9187b3561cd026ae,228,TOX5078,Cc1cc(=O)oc2cc(O)cc(O)c12,O=c1ccc2ccccc2o1,1,1.6257840888534094,0.8355912823929332,0.4983146351584521,0.1476624857468643,0,1
M_c0fbd0b5fcf30c1a,231,TOX26230,Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1,c1ccc(OCCCNCCOc2ccccc2)cc1,0,-3.4778543918115976,0.02994895121003894,0.0951907166514824,0.1476624857468643,0,0
M_3a00b8613b55b22b,245,TOX25254,CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)CO)CCC12,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,0,-6.04968584474692,0.002353052940201827,0.03282480062768262,0.1476624857468643,0,0
M_784b9e303f61f4be,248,TOX22579,O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2,O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccccc1)CC2,1,0.5817817374091137,0.6414772809608592,0.3855634008735107,0.1476624857468643,0,1
M_24cd4af1b868ed71,251,TOX815,CC1CN1P(=O)(N1CC1C)N1CC1C,O=P(N1CC1)(N1CC1)N1CC1,0,-5.149699825304579,0.005767686631484192,0.04800339418878049,0.1476624857468643,0,0
M_a8d1f3da14ad6005,252,TOX540,O=C(Oc1ccccc1)Oc1ccccc1,O=C(Oc1ccccc1)Oc1ccccc1,0,-1.125667610764915,0.24496151391273538,0.22844537996693098,0.1476624857468643,0,1
M_8e8ec6a247a18131,254,TOX810,S=c1[nH]cnc2[nH]cnc12,S=c1[nH]cnc2[nH]cnc12,0,-4.069848103733149,0.016793155884151804,0.07500310125168476,0.1476624857468643,0,0
M_0d89d94532ad49fc,262,TOX26501,O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1,O=S(=O)(NCCc1ccccc1)c1ccccc1,0,-3.714234214771115,0.0237941385983981,0.08660382769764273,0.1476624857468643,0,0
M_8f8c96c2ff82d420,265,TOX26504,O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1,O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1,0,-2.3250546448072233,0.08906909398637358,0.14871402390977898,0.1476624857468643,0,0
M_895382b9647f1825,268;3050;7320,TOX29087;TOX11461;TOX29138,CCCCn1cc[n+](C)c1,c1c[nH+]c[nH]1,0,-5.702479614357776,0.003326575988376285,0.03803546282282585,0.1476624857468643,0,0
M_39abbb486ceabce6,283,TOX27672,Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O,O=C(Nc1ccccc1)c1ccccc1,1,-1.4930992853369274,0.18345699728657602,0.20121076009424974,0.1476624857468643,0,1
M_fd720ae35583a532,286,TOX27675,CC1CCCC(=O)C1=O,O=C1CCCCC1=O,0,-2.6754845284915643,0.06443555054566774,0.13023554561030712,0.1476624857468643,0,0
M_66c90c2d6526db4a,289,TOX27678,c1cnc2c(n1)CCCC2,c1cnc2c(n1)CCCC2,0,-2.7075349338870853,0.06253019824529059,0.1286467970729146,0.1476624857468643,0,0
M_a82ab7e906b02e6c,290,TOX21703,CCCCc1ccc2cccc(S(=O)(=O)O)c2c1,c1ccc2ccccc2c1,0,-2.1134144749922683,0.10779982584149753,0.16088984580930565,0.1476624857468643,0,0
M_e4306a05b1e08d6e,295,TOX2800,NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,O=S1(=O)NC=Nc2ccccc21,0,0.2730734341407999,0.5678472724176468,0.35393165282786637,0.1476624857468643,0,1
M_57a4b2b2c34e85e4,299,TOX29085,CCCCCCCCCCCCCCn1cc[n+](C)c1,c1c[nH+]c[nH]1,1,-4.697207939143191,0.00903827172391179,0.05796310750143701,0.1476624857468643,0,0
M_0b662fd81a187bd9,304,TOX6076,O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,O=C(OCC1OC(OC(=O)c2cccc(OC(=O)c3ccccc3)c2)C(OC(=O)c2cccc(OC(=O)c3ccccc3)c2)C(OC(=O)c2cccc(OC(=O)c3ccccc3)c2)C1OC(=O)c1cccc(OC(=O)c2ccccc2)c1)c1cccc(OC(=O)c2ccccc2)c1,1,1.3139159206308557,0.788167693331174,0.46407877128150776,0.1476624857468643,0,1
M_b28b1c7406d2de12,308,TOX2940,COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1,O=C1CC(c2ccccc2)Sc2ccccc2N1,0,-5.602157546355459,0.0036763287413194364,0.039683525624231664,0.1476624857468643,0,0
M_741c46cec57a6d01,310,TOX5665,Cc1c[nH]c(=S)[nH]c1=O,O=c1cc[nH]c(=S)[nH]1,0,-4.079325735648505,0.016637383870118993,0.07471436208515043,0.1476624857468643,0,0
M_6f6c8c1c4158112c,312,TOX2947,CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O,O=C1CCCC1,0,-3.569810999841552,0.027389845396931605,0.09176321191445405,0.1476624857468643,0,0
M_fd3234e6f7250cb5,313,TOX2946,CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O,C1CCCC1,0,-5.8040718428030456,0.0030061876689977756,0.036433625659232034,0.1476624857468643,0,0
M_c2e3f498c009ea56,317,TOX25888,CC(=O)NC1CCSC1=O,O=C1CCCS1,0,-0.768974112843325,0.31670106802674775,0.25727120309332485,0.1476624857468643,0,1
M_6d273dae49983c3f,325,TOX25885,O=c1oc2cc(O)ccc2s1,O=c1oc2ccccc2s1,0,0.642907991731585,0.6554105199567607,0.39195292780347457,0.1476624857468643,0,1
M_ae5f0b7df441d6a4,334,TOX24289,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12,O=S(=O)(Cc1ccc2[nH]ccc2c1)N1CCCC1,0,-3.8941644161510593,0.01995410694521636,0.08054409169346859,0.1476624857468643,0,0
M_71207c4dbc9a424e,338,TOX24936,C=CC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCOC(=O)C=C)c1=O,O=c1[nH]c(=O)[nH]c(=O)[nH]1,0,-3.750613414449633,0.022963603146071446,0.08534625717085134,0.1476624857468643,0,0
M_7cc6ecfc4117e273,362,TOX7037,O=S1(=O)CCCC1,O=S1(=O)CCCC1,0,-3.7860401491718556,0.022182049025720203,0.08413754746368582,0.1476624857468643,0,0
M_1b7223c084cb85dd,369,TOX3727,COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C,c1cc2cc(c1)Oc1ccc3c(c1)C(Cc1ccc(cc1)Oc1cccc4c1C(C2)[NH2+]CC4)NCC3,0,1.73571487658418,0.8501419568477323,0.5104028180125865,0.1476624857468643,1,1
M_137b29f82c79b722,402,TOX26269,c1ccc2c(c1)OCC(CN1CCCCC1)O2,c1ccc2c(c1)OCC(CN1CCCCC1)O2,0,-1.6350719398892617,0.16313674044266832,0.19135986040246877,0.1476624857468643,0,1
M_6af0d04de4c250f2,405,TOX26263,Cc1cc(O)cc2c1OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2,c1ccc2c(c1)CCCO2,0,-0.27056196741200633,0.4327691380593526,0.30133522018097514,0.1476624857468643,0,1
M_7062359cf76f8d1c,406,TOX26262,Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1,c1ncc(C[n+]2ccsc2)cn1,0,-1.4973401645615105,0.18282256396919516,0.20091108337005892,0.1476624857468643,0,1
M_63d332965c1659ae,408,TOX26260,O=C1CCC(C(=O)O)N1,O=C1CCCN1,0,-6.756005498625013,0.0011625159608521863,0.02427090507116443,0.1476624857468643,0,0
M_7309bb7495f2d2c3,417,TOX27246,CC(C)(C)c1cc(C=C2SC(=N)NC2=O)cc(C(C)(C)C)c1O,N=C1NC(=O)C(=Cc2ccccc2)S1,1,6.826870539662162,0.9989169283975218,0.9073102315822444,0.1476624857468643,1,1
M_2fd6580f92c4bd32,424,TOX20736,COC1C(OC(=O)C=CC=CC=CC=CC(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C,C1CCC2(CO2)C(C2CO2)C1,0,-3.4540956692283133,0.030646952203218208,0.09609471563298813,0.1476624857468643,0,0
M_85dde799322878fb,427,TOX20739,CC1OC(OC2C(O)C(O)C(O)C(O)C2O)C(N)CC1N=C(N)C(=O)O,C1CCC(OC2CCCCO2)CC1,0,-4.912305103118653,0.007301805031439883,0.05300741976250659,0.1476624857468643,0,0
M_4220f9321b078de2,432,TOX22394,O=S(=O)(O)c1cccc2ccccc12,c1ccc2ccccc2c1,0,-1.6755269938639283,0.15768867750704194,0.18862116034305373,0.1476624857468643,0,1
M_a938193467b83794,434,TOX894,CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1,O=C(c1ccccc1)c1ccccc1,1,-1.3979012225016807,0.19814936696751154,0.20802584930479087,0.1476624857468643,0,1
M_60dc8c5e293285a9,436,TOX892,Cc1ncc([N+](=O)[O-])n1CCO,c1c[nH]cn1,0,-8.013240713614657,0.0003309405821011036,0.014105746500287213,0.1476624857468643,0,0
M_5db9a53767344c66,437,TOX28584,Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1,O=C(c1ccccc1)c1ccccc1,0,-5.423796435227514,0.004391005173585035,0.04278397958250017,0.1476624857468643,0,0
M_4f8873aa7f834e16,438,TOX25103,C[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,O=C(Cc1ccccc1)OC1CC2CCC(C1)[NH2+]2,0,-7.197894074459246,0.0007476003946853587,0.020069226742718486,0.1476624857468643,0,0
M_98e6196ecad07f45,445,TOX28596,CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,c1ccc(-c2conc2-c2ccccc2)cc1,0,-6.757284234210962,0.0011610320852011692,0.02425758717567238,0.1476624857468643,0,0
M_638bf314b9242f71,452,TOX24638,CCO[Si](C)(CCCOCC1CO1)OCC,C1CO1,0,-1.7305900686050908,0.15051211906423237,0.18494202288666103,0.1476624857468643,0,1
M_13bebe9dd611430c,459,TOX28739,COc1ccc(CNCC(O)COc2ccc3[nH]c(=O)ccc3c2)cc1OC,O=c1ccc2cc(OCCCNCc3ccccc3)ccc2[nH]1,0,-2.839056418428277,0.05524976946543093,0.12229940840307703,0.1476624857468643,0,0
M_fb673c9edbc2f6c5,492,TOX700,NC(Cc1c[nH]cn1)C(=O)O,c1c[nH]cn1,0,-8.774169489732655,0.00015465338745250333,0.01013372538496423,0.1476624857468643,0,0
M_ada2cb9996ac4a02,495,TOX14456,Cc1ccccc1COC1CC2(C(C)C)CCC1(C)O2,c1ccc(COC2CC3CCC2O3)cc1,0,-1.3008554610012992,0.21402107947623542,0.21514685359866703,0.1476624857468643,0,1
M_be3764eada541d45,513,TOX838,Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1,c1ccc(N=Nc2ccccc2)cc1,1,0.6792695340149821,0.663575645470209,0.3957715896442902,0.1476624857468643,0,1
M_cf8bb123433d161c,519,TOX4875,O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1,O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1,0,-5.095200018883185,0.0060887808148197015,0.04911095862163808,0.1476624857468643,0,0
M_8da1e65c62277f6e,520,TOX4873,O=c1[nH]c(=O)[nH]c(=O)[nH]1,O=c1[nH]c(=O)[nH]c(=O)[nH]1,0,-3.0372685482846307,0.045770320121575954,0.11324378569068455,0.1476624857468643,0,0
M_c0458770db818adc,524,TOX3061,CC12CCC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,0,-7.576284624652814,0.0005121991954019484,0.017044286555684948,0.1476624857468643,0,0
M_788867ba7027134a,548,TOX27385,COCCOc1cc2cc(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cn3)c2cn1,O=C(Cn1c(C(=O)NC2CCNCC2)cc2ccncc21)Nc1ccccn1,0,3.167022832504051,0.9595742536527191,0.6617835291805199,0.1476624857468643,1,1
M_091a408cee2743d2,558,TOX26386,COc1cc(C=C2CCCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O,O=C1C(=Cc2ccccc2)CCCC1=Cc1ccccc1,1,-3.3334367861896332,0.03444175512190967,0.10080497992450617,0.1476624857468643,0,0
M_b351ad47ee42490e,565,TOX27036,CN(C)C1CSSSC1,C1CSSSC1,0,-5.286610641896822,0.005033414156622283,0.045324789458995714,0.1476624857468643,0,0
M_eb3a03fe178865e3,573,TOX2828,Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)O1,c1ncc2ncn(C3CCCO3)c2n1,0,-7.4088633414839435,0.0006054921152228183,0.01832309272225998,0.1476624857468643,0,0
M_19bde7944f48eb53,583,TOX1292,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,O=S(=O)(Nc1ccno1)c1ccccc1,0,-3.295078433829837,0.035740414389100264,0.10234482343621255,0.1476624857468643,0,0
M_52052cc78187a61c,585,TOX1294,O=S1(=O)CC=CC1,O=S1(=O)CC=CC1,0,-3.143796034938901,0.04133642887308454,0.1086225576464398,0.1476624857468643,0,0
M_0374c682c6ffe3d6,605,TOX25711,COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1,O=C(CCCN1CCN(c2ccccc2)CC1)c1ccccc1,0,-4.102828270350187,0.016257205163353796,0.07400275343090955,0.1476624857468643,0,0
M_45b4e3fb71aa28b3,606,TOX25864,Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1,c1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1,0,-8.567899502730537,0.00019007542398720914,0.011085583743913519,0.1476624857468643,0,0
M_5ad5e38ab6c5cb13,613,TOX25539,CCNC1(c2cccs2)CCCCC1=O,O=C1CCCCC1c1cccs1,0,-2.935479636877699,0.0504272886016984,0.11781875329312463,0.1476624857468643,0,0
M_4fe58d8c4af6af7c,618,TOX28925,CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1,O=C(Oc1ccccc1)c1ccco1,0,-0.9609283155709001,0.27669236913546197,0.24146925183293125,0.1476624857468643,0,1
M_8961d5f44aa2c88e,619,TOX28922,CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2,c1ccc2c(c1)COc1ccccc1-2,1,2.4815728501802994,0.9228398694445387,0.5913917101311621,0.1476624857468643,1,1
M_483919ccfc225a7d,621;2131,TOX28921;TOX2764,COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC21,O=C(Cc1cccs1)NC1C(=O)N2C=CCSC12,0,-8.624631325141735,0.00017959415710868404,0.010815305817197496,0.1476624857468643,0,0
M_e5e737eeb654b1f2,627,TOX25535,CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC21C,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,0,-1.370555229711726,0.20253015552973336,0.21001469301377435,0.1476624857468643,0,1
M_d444a6291092dc8d,643,TOX3298,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,O=C(CCCN1CCCCC1)c1ccccc1,0,-5.525041760870078,0.003969879484695612,0.04099668270054883,0.1476624857468643,0,0
M_ec4bc4de3bd635f4,655,TOX24743,Nc1ccc2cc(S(=O)(=O)O)ccc2c1,c1ccc2ccccc2c1,0,-3.577582605223002,0.027183571284192368,0.09147868185806005,0.1476624857468643,0,0
M_b22b522de61c3f67,673,TOX29380,Nc1nc(Cl)cc(Cl)n1,c1cncnc1,0,-1.9047568124325558,0.12957104372368877,0.17367059106271884,0.1476624857468643,0,0
M_d365ea3d05e796bb,678,TOX12591,CC1(C)C(=O)N(Cl)C(=O)N1Br,O=C1CNC(=O)N1,0,-4.503793578448801,0.010945797114477325,0.0627874807624696,0.1476624857468643,0,0
M_e165383ae143c8fc,688,TOX17741,Cc1ccc(C(=O)c2ccccc2)cc1,O=C(c1ccccc1)c1ccccc1,0,-4.281307312016814,0.013636064406315299,0.06879923773510824,0.1476624857468643,0,0
M_93164f61103d508d,696,TOX14192,CC12C=CC3=C(CC=C4CC(=O)CCC43)C1CCC2O,O=C1CCC2C(=CCC3=C2C=CC2CCCC32)C1,0,-1.1415386207172564,0.24203798039215058,0.2272171347107136,0.1476624857468643,0,1
M_d2c5ea1cdadf4bed,698,TOX26712,NC(=O)OCC1C(=NC(=O)C(NOCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,O=C(Cc1cscn1)N=C1CNC1=O,0,-6.263447025420023,0.0019010481579062992,0.029967117855994013,0.1476624857468643,0,0
M_19161b6398f88cce,700,TOX26242,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,O=C(c1ccccc1)c1ccccc1,0,-2.7893723515961097,0.05790118314200276,0.12466492665473729,0.1476624857468643,0,0
M_4aff775f0c11e10f,703,TOX26247,CC(=NCc1ccccc1)c1ccccc1O,C(=NCc1ccccc1)c1ccccc1,0,-2.7885954953824412,0.057943574145869835,0.12470222338891447,0.1476624857468643,0,0
M_efbf2a0765f356e5,715,TOX10695,O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21,O=C1c2ccccc2C(=O)c2ccccc21,1,1.212462810663844,0.7707344249031487,0.45299860628509425,0.1476624857468643,0,1
M_eb9db586b6a629ac,718,TOX10698,OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,C1CC2OCC1OC1CCC(CO1)OC1CCC(CO1)OC1CCC(CO1)OC1CCC(CO1)OC1CCC(CO1)O2,0,-4.670143326665398,0.009283927328109887,0.058616634757254336,0.1476624857468643,0,0
M_ad25e6784ceb9d24,753,TOX28710,CCOC(=O)Cc1cccc(-c2cc(CCCCCCc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(-c4cccc(CC(=O)OCC)c4)c3)ccc2OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c1,c1ccc(-c2cc(CCCCCCc3ccc(OC4CCCCO4)c(-c4ccccc4)c3)ccc2OC2CCCCO2)cc1,0,0.8347973135996574,0.6973683400061537,0.4122436163398584,0.1476624857468643,0,1
M_3221e44d4c83844a,754,TOX28713,CCc1cc(S(=O)(=O)O)c2cc(C(C)C)cccc1-2,c1ccc2cccc-2cc1,0,-1.233452814493309,0.2255776738523246,0.22019588134650758,0.1476624857468643,0,1
M_e30cd5758f6fc2bc,758,TOX28717,Nc1ccn(C2COC(CO)O2)c(=O)n1,O=c1ncccn1C1COCO1,0,-2.52903371102045,0.07384770797907884,0.13770856043072463,0.1476624857468643,0,0
M_e33f1d1a7dc248ef,759,TOX28716,CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1,c1ccc(-c2cc(N3CCNCC3)nc3c2CCCCCC3)cc1,0,-3.348401118834513,0.03394756060981266,0.10020985553055053,0.1476624857468643,0,0
M_829a4cb4468bf909,760,TOX28719,CCOC(=O)OCCC(SC(=O)OCC)=C(C)N(C=O)Cc1cnc(C)nc1N,c1cncnc1,0,-4.934432283383273,0.007143152522129194,0.052520927144948874,0.1476624857468643,0,0
M_4372f7a7c206c91f,766,TOX6137,Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O,c1ccc(Sc2ccccc2)cc1,1,1.386588661759692,0.8000470839449779,0.4720382024311115,0.1476624857468643,0,1
M_32120c6b0e2d7c89,777,TOX3701,CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1,c1ccc(CC2CCCCC2)cc1,0,2.1414873215792127,0.8948706157216747,0.5548082198562806,0.1476624857468643,1,1
M_a8d92e098fbbe0cc,780;4959,TOX14;TOX6029,CC(=O)c1c(O)cc(C)oc1=O,O=c1cccco1,0,-1.5993534742998854,0.16807199514724575,0.19380304932529582,0.1476624857468643,0,1
M_21970e31a373f137,784,TOX18762,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1,c1ncc(C[n+]2ccsc2)cn1,0,-4.526566576760597,0.010701982891153209,0.06220055179412018,0.1476624857468643,0,0
M_a816274fbc7281ec,806,TOX582,CCOc1ccc2c(c1)C(C)=CC(C)(C)N2,C1=Cc2ccccc2NC1,0,0.9638818336288155,0.7238983393402653,0.4260676132079502,0.1476624857468643,0,1
M_c9459201e6c975ba,808,TOX856,CN1CCCC1=O,O=C1CCCN1,0,-6.943074354629767,0.0009643664638268963,0.022396518739946584,0.1476624857468643,0,0
M_5f096d907a077445,832;5359,TOX14855;TOX14612,CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,c1ccc(Oc2ccccn2)cc1,0,0.8031149445330978,0.6906404033627953,0.4088708448929971,0.1476624857468643,0,1
M_fbd955820f0e4f91,847,TOX25674,CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21,O=C1Nc2cccnc2N(C(=O)CN2CCCCC2)c2ccccc21,0,-0.10190841696529596,0.4745449218856947,0.3171811133166427,0.1476624857468643,0,1
M_cab9f58582ab17ec,852,TOX21743,Cc1ccccc1N=Nc1ccc(N=Nc2c(O)ccc3ccccc23)c(C)c1,c1ccc(N=Nc2ccc(N=Nc3cccc4ccccc34)cc2)cc1,0,4.501930807698685,0.9890340181719145,0.7787644972376068,0.1476624857468643,1,1
M_680bee5ee6c9f3a9,858,TOX922,Nc1ccc2ccccc2c1S(=O)(=O)O,c1ccc2ccccc2c1,0,-0.35280039776829275,0.4127034970448313,0.29377399390112063,0.1476624857468643,0,1
M_bb69b67fa1c8b867,864,TOX20362,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,O=C(Nc1ccccc1)c1ccccc1,1,3.157862597885287,0.9592174146336649,0.6608810113804539,0.1476624857468643,1,1
M_3cdfafe4b752b3d1,893,TOX14227,CCC(C)OC(=O)N1CCCCC1CCO,C1CCNCC1,0,-4.88605200479254,0.007494582797474696,0.05359014325313552,0.1476624857468643,0,0
M_ce5b501735b06517,903,TOX28943,CC(N)Cc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,-2.8557932659307426,0.05438262734841484,0.12151128856468335,0.1476624857468643,0,0
M_198bc885ca3dac35,908,TOX7345,c1ccc(B(c2ccccc2)c2ccccc2)cc1,c1ccc(B(c2ccccc2)c2ccccc2)cc1,1,-2.1433297210993425,0.10495618255089692,0.15912113831453228,0.1476624857468643,0,0
M_cab4c838e652d9a1,948;5792,TOX29300;TOX29074,CCn1cc[n+](C)c1,c1c[nH+]c[nH]1,0,-5.9746988265209175,0.0025358208996684997,0.03388834118620712,0.1476624857468643,0,0
M_6aa052f2cebc0952,957,TOX22451,Clc1sc(Cl)c(Cl)c1Cl,c1ccsc1,0,-3.4760950069192202,0.030000107173042655,0.0952573980053678,0.1476624857468643,0,0
M_d4a73c43e83a7866,960;961;4689,TOX4993;TOX4994;TOX6178,O=c1[nH]c(=O)n(Cl)c(=O)n1Cl,O=c1[nH]c(=O)[nH]c(=O)[nH]1,0,-4.326546536852148,0.013040790476056122,0.06753516273162308,0.1476624857468643,0,0
M_db19fb59dfbee5a5,972,TOX26734,Nc1c2c(nc3c1CCC3)CCCC2,c1c2c(nc3c1CCC3)CCCC2,0,-3.372034749814061,0.03318097203707645,0.09927631603222518,0.1476624857468643,0,0
M_4fa2f4f678d01cdf,977,TOX26224,OCC1OC(OC2(CO)OC(O)C(O)C2O)C(O)C(O)C1O,C1CCC(OC2CCCO2)OC1,0,-3.8663160347680936,0.02050605123367545,0.08145600245332513,0.1476624857468643,0,0
M_2adc6d1ebee1b302,978,TOX26223,CCOc1ccc(N=Nc2ccc(N)cc2N)cc1,c1ccc(N=Nc2ccccc2)cc1,1,1.2098993488545364,0.7702811395015904,0.45271919436702,0.1476624857468643,0,1
M_c8b0fd24e3e9e489,980,TOX26221,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12,O=c1ccc2ccccc2o1,0,0.8320557982499768,0.6967894420025688,0.41195143545320273,0.1476624857468643,0,1
M_55fea472d5725b5f,996,TOX4052,CC1=C(C)S(=O)(=O)CCS1(=O)=O,O=S1(=O)C=CS(=O)(=O)CC1,0,-5.523166919276722,0.003977299730968778,0.04102912066993874,0.1476624857468643,0,0
M_a8244e53707c3020,1006,TOX9289,CCC12COCN1COC2,C1OCN2COCC12,0,-3.254376004879626,0.03716995975074756,0.10400152071860892,0.1476624857468643,0,0
M_7058b38914840efd,1038,TOX28776,CCOC(=O)c1ccc(NC(=O)CN2CCCCC2)cc1,O=C(CN1CCCCC1)Nc1ccccc1,0,-3.4764360156094454,0.02999018537610569,0.0952444703825221,0.1476624857468643,0,0
M_fa49d5f8a060be24,1043,TOX28771,COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)COC21,O=C1CC2OCC(CSc3nnn[nH]3)=CN12,0,-11.635134191773556,8.849558020564116e-06,0.0028996983187183725,0.1476624857468643,0,0
M_6db68566969089e7,1044,TOX28770,CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,O=S(=O)(NCC1CCCO1)c1ccccc1,0,-3.335703903118955,0.034366440493069875,0.10071461648827122,0.1476624857468643,0,0
M_76d68346105cdba1,1046,TOX28778,Cc1ccc2c(n1)Oc1ccc(C(C)C(=O)OCC(=O)N(C)C)cc1C2,c1ccc2c(c1)Cc1cccnc1O2,0,-3.6947877861848255,0.024250047382895313,0.08728291853975399,0.1476624857468643,0,0
M_63f592a9996c4c08,1076,TOX76,Nc1nc[nH]n1,c1nc[nH]n1,0,-2.9010051712801252,0.052103896236973715,0.11940416374263525,0.1476624857468643,0,0
M_3ad78bc6cb29b6b1,1082,TOX877,Cc1cccc2ccccc12,c1ccc2ccccc2c1,0,-1.4957484422200107,0.18306048492432578,0.20102352136636004,0.1476624857468643,0,1
M_5c4296c9e02fbf6e,1086,TOX878,Cc1ccc2ccccc2c1,c1ccc2ccccc2c1,0,-2.752421294327764,0.059950050130793145,0.12644956186038367,0.1476624857468643,0,0
M_23d53931ea94bd23,1087,TOX3319,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,c1ccc(COC(Cn2ccnc2)c2ccccc2)cc1,0,-0.5122104001209902,0.37467549926377075,0.27943834063882156,0.1476624857468643,0,1
M_59630b67aa778940,1089,TOX3316,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,-4.951351669729815,0.007024153224595887,0.05215178261869818,0.1476624857468643,0,0
M_4d6a1774cd7c940c,1091,TOX3314,CC(C)(C(=O)c1cccnc1)c1cccnc1,O=C(Cc1cccnc1)c1cccnc1,0,-3.0667422536134445,0.04450014120382553,0.11194830538554044,0.1476624857468643,0,0
M_435826563a7d9a73,1131,TOX2868,NS(=O)(=O)c1cc2c(cc1Cl)NC(CC1CCCC1)NS2(=O)=O,O=S1(=O)NC(CC2CCCC2)Nc2ccccc21,0,-0.34296038548478425,0.41509054374582766,0.29467286147537763,0.1476624857468643,0,1
M_ebda873e14be85b4,1132,TOX26698,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,O=C1c2ccccc2CC1CC1CCN(Cc2ccccc2)CC1,0,-2.81879773560132,0.05631679409801553,0.12325924921429453,0.1476624857468643,0,0
M_4754e0049ad86a59,1135,TOX26697,CC1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,O=c1ccn2c3c(c(C4CC4)ccc13)OCC2,0,-5.264397474491926,0.005145891489726287,0.045749495198911826,0.1476624857468643,0,0
M_df3bd8ccf30287e8,1136,TOX26695,CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1,O=c1ccn(C2CC2)c2cc(N3CCCCC3)ccc12,0,-7.4553049544581125,0.0005780309450781737,0.017959208915171995,0.1476624857468643,0,0
M_752e2ecefec1cb94,1139,TOX26690,CCC(C)(C)c1ccc(CC(C)CN2CC(C)OC(C)C2)cc1,c1ccc(CCCN2CCOCC2)cc1,1,0.13965074467807792,0.5348560567122664,0.3406285668630533,0.1476624857468643,0,1
M_70ee4a8c0ddc8877,1143,TOX666,OCC1CO1,C1CO1,0,-5.071312823705557,0.006235057979617496,0.04960400502310603,0.1476624857468643,0,0
M_114336ae49919df2,1156,TOX20525,Oc1c2ccccc2c2c3c(cccc13)N=N2,c1ccc2c3c4c(cccc4cc2c1)N=N3,1,8.13203459421327,0.9997061169093313,0.9455956272496103,0.1476624857468643,1,1
M_7915962328b80770,1174,TOX1254,C=CCc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,-1.0167318142095585,0.26566449218422045,0.23700156097785238,0.1476624857468643,0,1
M_a10c7dfd7d7e9657,1188,TOX1784,O=C(Nc1ccccc1)c1ccccc1O,O=C(Nc1ccccc1)c1ccccc1,1,-0.1730964734168179,0.45683360854614874,0.3104379878832245,0.1476624857468643,0,1
M_286374f06942af9d,1193,TOX4559,Nc1ccc(N=Nc2ccccc2)c(N)c1,c1ccc(N=Nc2ccccc2)cc1,1,0.5987065874083495,0.6453603380911463,0.38732871388162055,0.1476624857468643,0,1
M_19295eafee86729e,1251,TOX3125,NCCc1c[nH]cn1,c1c[nH]cn1,0,-6.00895897659576,0.002450623962566421,0.03339836564810785,0.1476624857468643,0,0
M_afab001928bc03f2,1255,TOX5805,CCCCCCCCn1sccc1=O,O=c1ccs[nH]1,1,-2.0064542512090044,0.11852693081739892,0.1673438574295039,0.1476624857468643,0,0
M_89fe084c355f35b1,1259,TOX25318,O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1,O=c1ccc2cc(OC3CCCCO3)ccc2o1,0,-0.2261110017369563,0.4437118619462846,0.30546790500527693,0.1476624857468643,0,1
M_4cd64f5003961a1d,1265,TOX6573,c1ccc2sc(SSN3CCOCC3)nc2c1,c1ccc2sc(SSN3CCOCC3)nc2c1,1,-3.745420506835007,0.023080401726622256,0.08552474927605914,0.1476624857468643,0,0
M_48bba881d087b105,1275,TOX26756,CC1(C)OC2CC3C4CC=C5CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,O=C1C=CC2C(=CCC3C2CCC2C3CC3OCOC32)C1,0,-6.269211511900686,0.0018901417698093854,0.029893492004309227,0.1476624857468643,0,0
M_119eca601f7e8c2f,1282,TOX29283,O=C1c2ccccc2C(=O)c2cc(O)ccc21,O=C1c2ccccc2C(=O)c2ccccc21,1,5.6031002317595515,0.9963271225243383,0.8510534544016662,0.1476624857468643,1,1
M_478b369bf7b12877,1284,TOX4316,CNC(=O)N(C)c1nnc(C(C)(C)C)s1,c1nncs1,0,-3.610946965954246,0.026315045043159933,0.0902661596145487,0.1476624857468643,0,0
M_f16e1caf3e06a3fe,1286,TOX4315,CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1,c1ccc(CCn2cncn2)cc1,0,-3.9424894881021593,0.019030666615454335,0.07898374418550706,0.1476624857468643,0,0
M_114e3bf5356f220c,1296,TOX3323,OCCN1CC(O)C(O)C(O)C1CO,C1CCNCC1,0,-6.852993190256774,0.0010551747119113576,0.023280765284492265,0.1476624857468643,0,0
M_8a1349cdba107e04,1309,TOX27156,CCC(C)C1N=C(C)C(C)S1,C1=NCSC1,0,-1.8306998669901076,0.13815492020778505,0.17839561538436277,0.1476624857468643,0,0
M_d180806f512e1378,1326,TOX20751,CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,c1ccc2c(c1)Cc1ccccc1-2,0,-5.144459969323621,0.0057978121158565035,0.04810884138954523,0.1476624857468643,0,0
M_633c7a4d067abbee,1331,TOX24836,O=C(c1ccc(O)cc1)c1ccc(O)cc1O,O=C(c1ccccc1)c1ccccc1,1,0.8980572078774269,0.7105500946825724,0.4190024131209683,0.1476624857468643,0,1
M_502bd23f3ce8c835,1351,TOX1440,C=CN1CCCC1=O,O=C1CCCN1,0,-6.845099404483693,0.0010635281031353006,0.023359856319734786,0.1476624857468643,0,0
M_3f1825067f59b5dd,1363,TOX14383,COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O)n1,c1cnc(Oc2cccc(Oc3ncccn3)c2)nc1,0,-2.753818635153271,0.059871349938608265,0.1263816784303471,0.1476624857468643,0,0
M_f35c66ae7c876ee6,1374,TOX25128,COc1ccc(C(=O)N2CCCC2=O)cc1,O=C1CCCN1C(=O)c1ccccc1,0,-5.080152400362067,0.0061805247284766026,0.049421006262390356,0.1476624857468643,0,0
M_4ca52365b30c8d4a,1380,TOX57,Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O,O=C1c2ccccc2C(=O)c2ccccc21,1,-2.4137147951065963,0.08213283567888494,0.14384381460571727,0.1476624857468643,0,0
M_f1919d550dff1bcd,1383,TOX52,Nc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O,O=C1c2ccccc2C(=O)c2ccccc21,1,-0.8700309056291688,0.2952478712240354,0.24886865751774517,0.1476624857468643,0,1
M_4f373e06b2930e62,1389,TOX28755,CC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1,O=C(COc1ccccc1)N1CCCCC1,0,-5.150476155141192,0.005763236537482614,0.04798778995576441,0.1476624857468643,0,0
M_cb0de18ad5f724fd,1390,TOX28754,CC(=NO)c1ccc(OCC(=O)N2CCCCC2)cc1,O=C(COc1ccccc1)N1CCCCC1,0,-3.1245371639149497,0.042106391732958666,0.10944557336439421,0.1476624857468643,0,0
M_11e7f1bdb9901224,1395,TOX28753,COc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1,O=C(c1ccccc1)c1c[nH]c2ccccc12,0,-3.360627548414251,0.03354887010660688,0.09972593585745346,0.1476624857468643,0,0
M_32ca2262b0d7bc62,1400;5364,TOX7131;TOX12722,c1nc[nH]n1,c1nc[nH]n1,0,-2.092362652026477,0.10984135012239893,0.16214401479409513,0.1476624857468643,0,0
M_2230e92797b90875,1404,TOX890,Cc1cc(=O)[nH]c(=S)[nH]1,O=c1cc[nH]c(=S)[nH]1,0,-0.9758374231892333,0.2737185102407305,0.24027001432676676,0.1476624857468643,0,1
M_c0c3b108dfa28247,1424,TOX328,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,O=C1c2ccccc2C(=O)c2ccccc21,1,1.002396926326874,0.7315295818675592,0.43021581611227255,0.1476624857468643,0,1
M_c973887c5ef8bd85,1425,TOX329,CN=C(NC#N)NCCSCc1[nH]cnc1C,c1c[nH]cn1,0,-2.595020457374214,0.06945958362756109,0.13429777822217873,0.1476624857468643,0,0
M_9199455b2f5d05dc,1430,TOX21252,Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O,O=C1c2ccccc2C(=O)c2ccccc21,1,-0.05636158833950056,0.48591333172720186,0.32153629202171474,0.1476624857468643,0,1
M_20df4c4b1a9b808c,1437,TOX29003,CC(C(=O)O)c1ccc(C2CCCCC2)c2ccccc12,c1ccc2c(C3CCCCC3)cccc2c1,0,-2.601110773231492,0.069066967071531,0.13398660124488135,0.1476624857468643,0,0
M_d0bd21211b66a731,1439,TOX29001,CCOC(=O)CNC(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1,O=C(NCc1ccccc1)C1CCN1C(=O)CC1CCCCC1,0,-4.054031327007001,0.017056314768647527,0.07548724875934688,0.1476624857468643,0,0
M_68f29db732339a19,1440,TOX29008,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,O=C(c1ccco1)N1CCN(c2ncc3ccccc3n2)CC1,0,-3.9264059561578883,0.019333256252597016,0.07949996564394189,0.1476624857468643,0,0
M_e781ec6c03b7056b,1446,TOX27525,CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21,C1=CC2=CCCCC2CC1,0,-6.600656753475677,0.0013576292415438812,0.02594298832319702,0.1476624857468643,0,0
M_9b8d81c3250142ad,1465,TOX27366,O=C(Nc1ccc2[nH]ccc2c1)c1cc2cc(F)ccc2n1Cc1cccc(F)c1,O=C(Nc1ccc2[nH]ccc2c1)c1cc2ccccc2n1Cc1ccccc1,1,2.322767041102062,0.9107451249167403,0.5744089381084495,0.1476624857468643,1,1
M_84055e73bbbefaa6,1492,TOX27090,Cc1cccc2nccnc12,c1ccc2nccnc2c1,0,-6.025615548494635,0.002410240609708038,0.03316262743552192,0.1476624857468643,0,0
M_ef6afcf3bb3686fd,1496;5049,TOX1270;TOX1342,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,c1ccc(Sc2ccccc2)cc1,1,1.8997362897066168,0.8698616759261337,0.5284120124664299,0.1476624857468643,1,1
M_2e197101e4038cab,1524,TOX13664,CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,0,-2.883367483227441,0.052981918914597005,0.12022239445072079,0.1476624857468643,0,0
M_3278df69430f64f0,1533,TOX27950,O=C(c1ccc(O)c(O)c1)c1ccc(O)cc1O,O=C(c1ccccc1)c1ccccc1,1,-0.43569128435849613,0.39276812747654555,0.2862660964310971,0.1476624857468643,0,1
M_827eab27a70bd91d,1537,TOX400,Nc1ccc(NC(=O)c2ccc(N)cc2)cc1,O=C(Nc1ccccc1)c1ccccc1,1,1.9953443791765775,0.8803074004165234,0.5388785565517377,0.1476624857468643,1,1
M_7693e89a81e89457,1539,TOX407,CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1,c1cncnc1,0,2.5330459422595455,0.9264262366990413,0.5968518301621039,0.1476624857468643,1,1
M_543410fb306b638f,1546,TOX14590,CSC1=NC(C)(c2ccccc2)C(=O)N1Nc1ccccc1,O=C1C(c2ccccc2)N=CN1Nc1ccccc1,1,-0.7430159867634414,0.3223449828669048,0.25945922317001635,0.1476624857468643,0,1
M_e7272eaba647a4e4,1548,TOX3109,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1,O=C(OC1CC[NH2+]C1)C(c1ccccc1)C1CCCC1,0,1.6939771126062038,0.8447464731275137,0.5058139269471122,0.1476624857468643,1,1
M_a1d8aede33ed9980,1550,TOX26777,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,-9.19828138554437,0.00010120295584108671,0.008423518397213042,0.1476624857468643,0,0
M_ffe383e21f29a4d8,1573,TOX1347,O=c1cc[nH]c(=S)[nH]1,O=c1cc[nH]c(=S)[nH]1,0,-0.9119917343899497,0.2865924397547497,0.24543414445269798,0.1476624857468643,0,1
M_1660e70ae7ad86f0,1574,TOX1344,Nc1ccc(Sc2ccc(N)cc2)cc1,c1ccc(Sc2ccccc2)cc1,0,-1.29929972806144,0.214282895167931,0.21526243792470504,0.1476624857468643,0,1
M_db02db380704f2e6,1579,TOX6888,C1=CCCC=CCC1,C1=CCCC=CCC1,0,-2.1102578099425426,0.10810380689282421,0.16107740417508035,0.1476624857468643,0,0
M_5ec7fa046c51e2b3,1581,TOX12759,Oc1ccc(O)c2c(O)cccc12,c1ccc2ccccc2c1,0,0.6889588971967724,0.6657352882457795,0.39679132894298624,0.1476624857468643,0,1
M_6be8d5af508c1943,1584,TOX1341,Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C,c1ccc(Sc2ccccc2)cc1,1,4.8930243069367805,0.9925571023816493,0.8069829016159902,0.1476624857468643,1,1
M_5ca1c4481b3db7d4,1587,TOX29270,CCC[N+]1(C)CCCC1,C1CC[NH2+]C1,0,-5.00749616221839,0.006643199850766408,0.05094432535258652,0.1476624857468643,0,0
M_d32a20332cec252c,1591,TOX26770,Cn1cc(O)nc1NC(=O)Nc1cccc(Cl)c1,O=C(Nc1ccccc1)Nc1ncc[nH]1,1,0.7631664565333525,0.6820408106466569,0.4046303298658214,0.1476624857468643,0,1
M_003719abf88cacaa,1612,TOX21442,O=S(=O)(O)c1ccc2ccccc2c1,c1ccc2ccccc2c1,0,-3.130483835499795,0.041867194017147086,0.109190864103924,0.1476624857468643,0,0
M_8a3b4ee870ce9c92,1622,TOX27133,CC1=NC(C)OC1C,C1=NCOC1,0,0.00044844359078188845,0.5001121108958166,0.32701219895425343,0.1476624857468643,0,1
M_57a9b37f01f6d41e,1649,TOX9474,CCCCCCCCCOCC1CO1,C1CO1,0,-2.5173286056292916,0.07465227369362942,0.13832113102042767,0.1476624857468643,0,0
M_564c8f40df7b2514,1655,TOX5761,Cc1ccc2ccccc2c1[N+](=O)[O-],c1ccc2ccccc2c1,0,-0.3781974404417259,0.40656172597364204,0.2914614388920901,0.1476624857468643,0,1
M_d21ccf9a47b080d2,1657,TOX24433,O=C1CCCC(=O)C1,O=C1CCCC(=O)C1,0,-4.34036653636452,0.012864108857565474,0.06715331991655751,0.1476624857468643,0,0
M_8f83e6613a402c27,1658,TOX1421,COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O,O=C(C=Cc1ccccc1)CC(=O)C=Cc1ccccc1,1,-3.9885155270586075,0.018190183724098304,0.07752337258041443,0.1476624857468643,0,0
M_21280c79611fbe8f,1661,TOX25812,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,O=c1cc(NCCCN2CCN(c3ccccc3)CC2)[nH]c(=O)[nH]1,0,-6.271865823673625,0.0018851408420039195,0.0298596492681958,0.1476624857468643,0,0
M_2e9b5e03f3635975,1665,TOX9211,O=C(O)c1ccc2cc(C(=O)O)ccc2c1,c1ccc2ccccc2c1,0,-1.8891162295965067,0.1313452692167558,0.17466019803007626,0.1476624857468643,0,0
M_39ab914cc0a28556,1668,TOX14365,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,-7.699177853144183,0.0004529943295511747,0.016161816474772807,0.1476624857468643,0,0
M_3288933901a44e29,1671,TOX28518,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,-6.940268424221632,0.0009670735883896233,0.022423560318483134,0.1476624857468643,0,0
M_f216e28c8dd6e36a,1674,TOX20657,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,c1ccc(CNCc2cccc3ccccc23)cc1,0,2.591497797631014,0.9303123838273709,0.6030231959854458,0.1476624857468643,1,1
M_8fcf6fe90a2bbf8e,1677,TOX28512,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,-2.7102676501574745,0.0623701973235903,0.12851210262062407,0.1476624857468643,0,0
M_957e5a6e99d8f791,1681,TOX25149,CCC1(C2=NCCN2)Cc2ccccc2O1,c1ccc2c(c1)CC(C1=NCCN1)O2,0,-3.8174115722860966,0.021511705982885886,0.08308019934005936,0.1476624857468643,0,0
M_c5a12d6bae0f8952,1682,TOX17565,Cc1ccccc1C(=O)Nc1cccc(OC(C)C)c1,O=C(Nc1ccccc1)c1ccccc1,1,0.9846633322837981,0.728032542785949,0.4283045955788675,0.1476624857468643,0,1
M_2868e135a319187a,1687,TOX25140,CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1,O=C(CCCOc1ccc2[nH]c(=O)ccc2c1)NC1CCCCC1,0,-2.569091643197391,0.07115431525653002,0.1356294171009703,0.1476624857468643,0,0
M_ee214ed010a8215f,1695,TOX3353,CC12CCC3C4=C(CCC3C1CCC2OC(=O)CCc1ccccc1)CC(=O)CC4,O=C1CCC2=C(CCC3C2CCC2C(OC(=O)CCc4ccccc4)CCC23)C1,0,-4.7961163300833665,0.008194073259365036,0.055632506925221245,0.1476624857468643,0,0
M_12c1375f53c3be09,1697,TOX3350,CC12CCC3C4=C(CCC3C1CCC2O)CC(=O)CC4,O=C1CCC2=C(CCC3C2CCC2CCCC23)C1,0,-3.934831933081783,0.019174149437135725,0.07922913987611462,0.1476624857468643,0,0
M_c798c932f3391a4f,1698,TOX3356,CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12,O=c1cc[nH]c2cc3occc(=O)c3cc12,0,-3.8185896912401707,0.021486921787113193,0.08304072816765865,0.1476624857468643,0,0
M_3378699e668bb169,1700,TOX24762,CCO[Si](CCC1CCC2OC2C1)(OCC)OCC,C1CCC2OC2C1,0,-1.429150783538526,0.1932310364802987,0.2057701478256803,0.1476624857468643,0,1
M_6733de0b7b274b9f,1713,TOX18875,COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1,O=C(c1ccccc1)c1ccccc1,1,-1.599577092524983,0.168040730318121,0.1937876801093729,0.1476624857468643,0,1
M_b66459934f5276fb,1718,TOX348,O=c1ccc2ccccc2o1,O=c1ccc2ccccc2o1,0,0.13539536789075157,0.5337972271090645,0.34020825138545974,0.1476624857468643,0,1
M_b573dab2ad092d52,1725,TOX347,CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,O=c1ccc2ccccc2o1,0,2.9753493932527917,0.951447988317141,0.6426615516147425,0.1476624857468643,1,1
M_41efe640b5f5a539,1726,TOX344,CCCc1c(OCCCCc2nn[nH]n2)ccc(C(C)=O)c1O,c1ccc(OCCCCc2nn[nH]n2)cc1,1,-0.8512368878756362,0.29917345645169685,0.25041733761773954,0.1476624857468643,0,1
M_02148f544b43823d,1729,TOX29069,O=C1c2ccccc2C(=O)c2cc(Cl)ccc21,O=C1c2ccccc2C(=O)c2ccccc21,0,2.5949440668516868,0.9305354787124515,0.6033860536343595,0.1476624857468643,1,1
M_49ef9058def9738f,1730,TOX29064,Cc1nc2ccccc2s1,c1ccc2scnc2c1,0,-2.541172084342766,0.0730217957708672,0.13707572472984536,0.1476624857468643,0,0
M_4f46a033f566bda8,1735;3326,TOX29063;TOX29107,CCCn1cc[n+](C)c1,c1c[nH+]c[nH]1,0,-6.689985344037453,0.0012417571167422266,0.02496826796735131,0.1476624857468643,0,0
M_5f96600328b8ed08,1749,TOX17626,O=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,O=C(c1ccccc1)c1ccccc1,0,-2.4273721464548084,0.08110910677329813,0.1431055077166995,0.1476624857468643,0,0
M_0ab3df9e5714e707,1755,TOX27306,Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c2c1CCC2,c1ccc(Oc2cccc3c2CCC3)cc1,0,1.0751819675469765,0.7455811330759602,0.43808136458435526,0.1476624857468643,0,1
M_5b9b289468be02d1,1764,TOX930,CN1CCCC1c1cccnc1,c1cncc(C2CCCN2)c1,0,-5.53515487733521,0.003930090947997309,0.040822131422451835,0.1476624857468643,0,0
M_bdab7cf0137a02fd,1769,TOX26437,Nc1nc(Cl)nc2c1ncn2C1OC(CO)C(O)C1F,c1ncc2ncn(C3CCCO3)c2n1,0,-6.328347142942112,0.0017818011693430155,0.02914824875926714,0.1476624857468643,0,0
M_05cf013648643c14,1777,TOX27424,O=C1CCCCC1C1CCCCC1,O=C1CCCCC1C1CCCCC1,0,-2.9392336082574473,0.050247835091677545,0.11764722137860979,0.1476624857468643,0,0
M_207b59325ad0a5d4,1787,TOX1214,O=C1CC(=O)c2c(c(O)c3ccccc3c2O)C1=O,O=C1CC(=O)c2cc3ccccc3cc2C1=O,1,1.9918758571406219,0.8799414527920625,0.5384993880972645,0.1476624857468643,1,1
M_a9dc248f97ce6a2e,1796,TOX29084,CCCCCCCCCCn1cc[n+](C)c1,c1c[nH+]c[nH]1,1,-4.697207939143191,0.00903827172391179,0.05796310750143701,0.1476624857468643,0,0
M_9c9f4990fb725ba4,1811,TOX28651,CCOC(=O)NNc1ccc(N(CC)CC(C)O)nn1,c1ccnnc1,0,-7.37674969316625,0.0006252399082888538,0.018578934144762454,0.1476624857468643,0,0
M_8d3fb7dcc8e386d5,1825,TOX27936,Oc1ccc(Sc2ccc(O)cc2)cc1,c1ccc(Sc2ccccc2)cc1,1,1.719909888471447,0.8481172290454434,0.5086652906623379,0.1476624857468643,1,1
M_f11819fab3e5818f,1829,TOX27932,O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O,O=C(c1ccccc1)c1ccccc1,1,0.9728184091757761,0.725680909946075,0.42702920757625606,0.1476624857468643,0,1
M_1f2662862dfcd9df,1831,TOX6181,O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O,O=C(Nc1ccccc1)c1ccccc1,1,3.985939692461903,0.9817637565331193,0.7372057182828275,0.1476624857468643,1,1
M_d079205caaca0f60,1837,TOX2742,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)c2cc3ccccc3cc21,1,8.538013118039203,0.9998041592987505,0.9540850135930823,0.1476624857468643,1,1
M_ed213fb78b2c22f1,1839,TOX25685,CC1(c2ccccc2)OC(C(=O)O)=CC1=O,O=C1C=COC1c1ccccc1,0,-1.7554672104605125,0.14735894905541572,0.18329810050643108,0.1476624857468643,0,1
M_b20276e411af4d8f,1847,TOX25688,O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1,O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1,0,-3.3817683262180034,0.032870133800138514,0.09889408994907693,0.1476624857468643,0,0
M_92908f16380fb1ce,1851,TOX5249,CCCCCCCCCCCCC1CO1,C1CO1,0,-3.2712465071895642,0.036570884140632594,0.10331198880059998,0.1476624857468643,0,0
M_e43d0924888ef401,1854,TOX5240,C=CC1CO1,C1CO1,0,-3.9262250344439247,0.01933668673279343,0.07950579005232127,0.1476624857468643,0,0
M_5d06448bbf01407a,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,O=C(CNC(=O)c1ccccc1)Nc1ccccc1,0,-6.691748210486354,0.0012395727042519462,0.024949395771250302,0.1476624857468643,0,0
M_d9cebd1ea68e6505,1865,TOX12513,Cc1cc(C)n(CO)n1,c1cn[nH]c1,0,-3.219001165413166,0.03845690335449945,0.10546058021260991,0.1476624857468643,0,0
M_c0933f9f782cfd11,1868,TOX25420,Cc1ncc([N+](=O)[O-])n1CC(O)CCl,c1c[nH]cn1,0,-4.553952475371512,0.010415887565913738,0.06150151943992928,0.1476624857468643,0,0
M_01e2710d85cb685a,1871,TOX22436,COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O,O=C(c1ccccc1)c1ccccc1,0,-5.363457535403676,0.004662836723687146,0.04388430560452771,0.1476624857468643,0,0
M_718cae712ab6463b,1874,TOX25355,CCC(C)C(N)C1=NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC2CCCCNC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(Cc3c[nH]cn3)NC(=O)C(Cc3ccccc3)NC(=O)C(C(C)CC)NC(=O)C(CCCN)NC2=O)C(C)CC)CS1,O=C1CNC(=O)CNC(=O)C(Cc2c[nH]cn2)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)C(NC(=O)CNC(=O)CNC(=O)CNC(=O)C2CSC=N2)CCCCN1,0,-2.041279119717836,0.11493654803328973,0.1652201008457784,0.1476624857468643,0,0
M_30945ae24124c242,1877,TOX421,ClC1OCCOC1Cl,C1COCCO1,0,-4.563020373686981,0.010322834884261455,0.06127168117349371,0.1476624857468643,0,0
M_3a1b8bb9fd1a6052,1905,TOX27444,Cc1ccc2c(c1)CCCN2,c1ccc2c(c1)CCCN2,0,-6.023613036584427,0.0024150603130070674,0.03319088351592713,0.1476624857468643,0,0
M_6e237f91e117d899,1907,TOX27446,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,O=C(COc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,0,-3.129253126382111,0.04191659093653286,0.10924353541283562,0.1476624857468643,0,0
M_f94ced1943d4ee5e,1935,TOX18,CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2,c1ccc2c(c1)Cc1ccccc1-2,1,-0.9135768584259729,0.28626845937481465,0.24530503021953573,0.1476624857468643,0,1
M_6595280928cc3efa,1949,TOX28536,CCCCc1cc2c(=O)c(C(=O)OC)c[nH]c2cc1OCc1ccccc1,O=c1cc[nH]c2cc(OCc3ccccc3)ccc12,0,-3.046868310752568,0.04535287017099773,0.11282041034089312,0.1476624857468643,0,0
M_a58cbddab1eba89d,1958,TOX25165,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,c1ccc(C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1,0,-4.728911235644186,0.00875869364791644,0.05720626812364848,0.1476624857468643,0,0
M_40c0011531401dc2,1963,TOX25160,O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1,O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1,0,-2.3589343991564604,0.0863582338733089,0.1468370955813843,0.1476624857468643,0,0
M_7c3d7fb4d8485ec2,1964,TOX25163,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,0,-2.8475259634311127,0.05480934429667704,0.12190003839662705,0.1476624857468643,0,0
M_2bc1237c7e1af8b2,1965,TOX25162,CCn1ccnc1CC1COc2ccccc2O1,c1ccc2c(c1)OCC(Cc1ncc[nH]1)O2,0,0.1476298716284603,0.5368405817850807,0.3414173633646843,0.1476624857468643,0,1
M_f0c6b09cfc7aa95a,1973,TOX95,O=C1c2ccccc2C(=O)c2ccccc21,O=C1c2ccccc2C(=O)c2ccccc21,1,0.29955109815259906,0.5743327753584991,0.35659954313951864,0.1476624857468643,0,1
M_64a7e62844842322,2001,TOX24748,O=C(c1ccccc1)C1(O)CCCCC1,O=C(c1ccccc1)C1CCCCC1,0,-2.3213840588158394,0.08936735943828719,0.14891855765142034,0.1476624857468643,0,0
M_124d1e0bea5f4043,2004,TOX25790,CN1Cc2c(N)cccc2C(c2ccccc2)C1,c1ccc(C2CNCc3ccccc32)cc1,0,-4.653502556019541,0.009438241294160479,0.05902188215508857,0.1476624857468643,0,0
M_132cda677c8e060c,2013,TOX18857,CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1,O=C(CN1CCOCC1)c1ccccc1,0,-4.678610941299416,0.009206367184887267,0.05841142860360037,0.1476624857468643,0,0
M_2443d4c47500099f,2021,TOX363,ON=C1CCCC1,N=C1CCCC1,0,-3.530324320257358,0.028461618359183972,0.09322119936445207,0.1476624857468643,0,0
M_7e776aba88f9feac,2023,TOX369,CN(C)N=Nc1[nH]cnc1C(N)=O,c1c[nH]cn1,0,-5.366455899646755,0.0046489416787057,0.04382899624267303,0.1476624857468643,0,0
M_43a172eb86e1bedd,2026,TOX21210,CC1=CCC(C(C)C)=CC1,C1=CCC=CC1,0,-2.9334731732212718,0.05052345357767227,0.11791052438094615,0.1476624857468643,0,0
M_39da06a448962f28,2032,TOX26631,CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1,O=C(CCN1CCN(CCc2ccccc2)CC1)c1ccccc1,0,-3.2259921435291434,0.038199223664363874,0.10517080819058719,0.1476624857468643,0,0
M_65caba6f47523de4,2034,TOX26633,CCCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N,c1cncnc1,0,-3.4313390609219114,0.03133026799980132,0.09696777089641863,0.1476624857468643,0,0
M_10bc300ad8b717c6,2041,TOX26182,CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1,c1ccc2scnc2c1,0,-1.0592022939393662,0.2574619268717725,0.23363972449269685,0.1476624857468643,0,1
M_21cf8f6e97233230,2062,TOX26451,CCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F,O=c1ncccn1C1CCCO1,0,-1.4477846394214375,0.19034274632818465,0.20443374143835216,0.1476624857468643,0,1
M_df7f1a1dc13f4a88,2078,TOX24490,COC(=O)c1sccc1S(N)(=O)=O,c1ccsc1,0,-5.177961384756308,0.00560786594479874,0.047438431042455625,0.1476624857468643,0,0
M_8ecfe81bb3289514,2079,TOX24491,NC(=O)CN1CCCC1=O,O=C1CCCN1,0,-5.450552762280097,0.004275571504874001,0.04230453590690313,0.1476624857468643,0,0
M_f53363eb80370429,2080,TOX17728,O=C(c1ccccc1)c1ccc(O)c(O)c1O,O=C(c1ccccc1)c1ccccc1,1,-0.8005112649540811,0.3099161649648498,0.2546292031256652,0.1476624857468643,0,1
M_55206e7af6fba9d3,2087,TOX27589,CCCCCc1cccc(=O)o1,O=c1cccco1,0,-3.30983289192626,0.03523539941422299,0.10175007468418969,0.1476624857468643,0,0
M_442d38d3a80ecd61,2100,TOX21987,O=C1C(Cl)C(CCl)CN1c1cccc(C(F)(F)F)c1,O=C1CCCN1c1ccccc1,0,-2.838767836996307,0.055264834550962,0.12231303589066479,0.1476624857468643,0,0
M_2dc7d223f33107b3,2110,TOX28679,C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21,c1ccc2c(c1)-c1ccccc1C2[NH2+]CCCCCC[NH2+]C1c2ccccc2-c2ccccc21,0,1.9650137688214944,0.8770745336575312,0.5355614294871568,0.1476624857468643,1,1
M_32ba3bd7835496b0,2122;2385,TOX29306;TOX28477,CC[N+]1(C)CCCC1,C1CC[NH2+]C1,0,-5.3735944148589345,0.004616025952230445,0.043697583103368534,0.1476624857468643,0,0
M_b7b148aa39612639,2123;7313,TOX11460;TOX29132,CCCC[N+]1(C)CCCC1,C1CC[NH2+]C1,0,-4.7683156219473375,0.008423124645073894,0.05627852176653884,0.1476624857468643,0,0
M_ce1125d3f245f791,2127;3806,TOX27919;TOX27849,CCCCCCCCn1cc[n+](C)c1,c1c[nH+]c[nH]1,1,-4.697207939143191,0.00903827172391179,0.05796310750143701,0.1476624857468643,0,0
M_d709b6155b808e6a,2133,TOX3492,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)CCO1,1,4.181494286625162,0.9849541707534873,0.7535284666663262,0.1476624857468643,1,1
M_2a93de48199e074f,2135,TOX24227,CCCNC1CCc2nc(N)sc2C1,c1nc2c(s1)CCCC2,0,0.11054215561301284,0.5276074320521557,0.33775846778175433,0.1476624857468643,0,1
M_21e2c1f7adecc533,2136,TOX3497,CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2,c1ccc2c(c1)Cc1cccnc1O2,0,-5.230938592328291,0.005320048587051288,0.04639637188322682,0.1476624857468643,0,0
M_9b5e6b3ae5dd9433,2138,TOX2544,CC(=O)Nc1nnc(S(N)(=O)=O)s1,c1nncs1,0,-4.725880866603034,0.008785042451876723,0.05727820772519468,0.1476624857468643,0,0
M_56b4de996c3fc499,2145,TOX621,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1,O=C(Cc1ccccc1)OCc1cccc(Oc2ccccc2)c1,1,-1.231804671514737,0.22586572209856257,0.22032039974705706,0.1476624857468643,0,1
M_76048ebb4ddb3955,2148,TOX625,CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C,O=C1C=CC2C(CCC3C4CCCC4CCC23)N1,0,-3.452867048709709,0.030683472768538098,0.09614167160570329,0.1476624857468643,0,0
M_65a56f4d26ed4174,2158,TOX12573,CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1,O=c1cc(SCc2ccccc2)cn[nH]1,1,1.9792666117367226,0.8786029607812997,0.5371206109636073,0.1476624857468643,1,1
M_755cd7d31d8401b9,2165;4739,TOX6514;TOX7358,O=C1NC(=O)c2ccccc21,O=C1NC(=O)c2ccccc21,0,1.036418102389673,0.7381582854715051,0.43388819616459756,0.1476624857468643,0,1
M_1caa81aeacbae5d1,2167,TOX14669,C#CCn1cc(O)n(COC(=O)C2C(C=C(C)C)C2(C)C)c1=O,O=C(OCn1cc[nH]c1=O)C1CC1,0,-5.963154117647351,0.0025651903214743113,0.03405500633341014,0.1476624857468643,0,0
M_50f1e031be1d17ce,2169,TOX14664,COCc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1,O=C1CNC(c2ccccn2)=N1,0,-4.41348454379229,0.011967930480773506,0.06516623557937509,0.1476624857468643,0,0
M_a3ce4e25bf440901,2170,TOX14665,CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O,O=C1CN=C(c2ccccn2)N1,0,-3.542423171643142,0.02812896816044475,0.09277227231723002,0.1476624857468643,0,0
M_bfc4e49cbcaafea2,2175,TOX197,CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12,O=C(NC1OC2C3CCCN3C(=O)CN2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1,1,-1.9891416109703561,0.12034770546974272,0.16840774116959903,0.1476624857468643,0,0
M_bac7167371387942,2177,TOX3143,CC(O)C1C(=O)N2C(C(=O)O)=C(SCCN=CN)CC12,O=C1CC2CC=CN12,0,-8.498180529270474,0.00020379736891144938,0.011426895307393364,0.1476624857468643,0,0
M_124201f683bb5078,2178,TOX22424,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,O=S(=O)(Nc1cnc2ccccc2n1)c1ccccc1,0,-2.0196239221700316,0.11715788372535958,0.1665381657990678,0.1476624857468643,0,0
M_655c2f6390f3466f,2188,TOX23763,CN1C(=O)CC(C(=O)NC(Cc2c[nH]cn2)C(=O)N2CCCC2C(N)=O)NC1=O,O=C1CC(C(=O)NC(Cc2c[nH]cn2)C(=O)N2CCCC2)NC(=O)N1,0,-9.796131740156113,5.566341744766351e-05,0.006488179429803262,0.1476624857468643,0,0
M_fe87bdc5d1246cae,2194,TOX14930,CCOP(=O)(SC(C)CC)N1CCSC1=O,O=C1NCCS1,0,-3.9005911753470706,0.019828812606129426,0.08033497078022712,0.1476624857468643,0,0
M_7f26d87101116906,2232,TOX26849,CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1,c1csc(-c2cscn2)c1,1,-1.9899655079303644,0.12026051160921092,0.16835698965191462,0.1476624857468643,0,0
M_650602d57a1393f2,2244,TOX22170,C1CN(CCOCCN2CCOCC2)CCO1,C1CN(CCOCCN2CCOCC2)CCO1,0,-7.674251279629272,0.00046442252306874715,0.01633709880386606,0.1476624857468643,0,0
M_b5fef10ea77c7986,2260,TOX28803,CCC1CC2CC3c4[nH]c5ccc(OC)cc5c4CCN(C2)C13,c1ccc2c3c([nH]c2c1)C1CC2CCC1N(CC3)C2,0,-4.0110054424452235,0.017792851738928472,0.07681881462882519,0.1476624857468643,0,0
M_cd89f9e43020b808,2268,TOX1396,CN1C(=O)OC(C)(C)C1=O,O=C1COC(=O)N1,0,-6.42080272876554,0.0016247054267850135,0.028019083641842326,0.1476624857468643,0,0
M_aac828b305aeea26,2269,TOX1391,Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,1,-4.042272116565889,0.017254586305418294,0.07584905352036633,0.1476624857468643,0,0
M_9d96710b4ab7ce8b,2288,TOX13564,CC(=CC1CCC(C)C2C1=C(C)CC2O)C(=O)O,C1=C2CCCCC2CC1,0,-7.148308641688153,0.000785575077575095,0.02050272664340678,0.1476624857468643,0,0
M_329f99b59ac18448,2308;3322,TOX28117;TOX267,ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl,C1=CC2CC1C1CCCC21,1,1.1468382927680922,0.7589329444673094,0.44585548092656363,0.1476624857468643,0,1
M_aa37da6af807c092,2312,TOX28580,COC(=O)C1=C(C)N=C(C)C(C(=O)OC2CCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1,O=C(OC1CCN(Cc2ccccc2)C1)C1C=NC=CC1c1ccccc1,1,1.551289574527309,0.8250999084268601,0.4901233440344492,0.1476624857468643,0,1
M_d06ec87f23878147,2316,TOX28583,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,c1ccc(-c2cc3ccccc3n2Cc2ccc(OCCN3CCCCCC3)cc2)cc1,1,5.624731427565498,0.9964054356161021,0.8522556414370971,0.1476624857468643,1,1
M_bedb1941cf2cdb09,2334,TOX26610,O=C1c2cccc3c2C(CCC3)CN1C1CN2CCC1CC2,O=C1c2cccc3c2C(CCC3)CN1C1CN2CCC1CC2,0,-2.0071502641451264,0.11845423187604759,0.16730119904713261,0.1476624857468643,0,0
M_a84856b66b73feae,2348,TOX26479,CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)O)C1=O,O=C1NC(=S)SC1=CC=Cc1ccccc1,0,-1.1057969286391907,0.24865530108415254,0.22998973451004648,0.1476624857468643,0,1
M_7802e211dc87cc27,2376,TOX20619,C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,C=C(c1ccccc1)c1ccc2c(c1)CCCC2,1,-5.655373483737899,0.003486468159725582,0.0388009586337407,0.1476624857468643,0,0
M_7ca334127de35d7a,2378,TOX20617,COc1cc([S+](C)[O-])ccc1-c1nc2cccnc2[nH]1,c1ccc(-c2nc3cccnc3[nH]2)cc1,0,-3.205357677444941,0.038964600968197156,0.10602812376017132,0.1476624857468643,0,0
M_5db9514fe2d50ee1,2392,TOX27701,Cc1occc(=O)c1OC(=O)C(C)C,O=c1ccocc1,0,-3.6694202454263567,0.024857593343643267,0.08817601820442429,0.1476624857468643,0,0
M_281462506c3c5836,2395,TOX27704,CCCC1CCOC(C)S1,C1COCSC1,0,-4.762757977682564,0.008469670108825052,0.0564085100700449,0.1476624857468643,0,0
M_bb6204221e9f8060,2401,TOX28611,CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21,c1ccc2[nH]c(-c3n[nH]c4ncncc34)cc2c1,0,0.23555085994350478,0.5586169390816376,0.35016643023920296,0.1476624857468643,0,1
M_2f41402a1b5b4c1b,2403,TOX28613,C1CN(P2(N3CC3)=NP(N3CC3)(N3CC3)=NP(N3CC3)(N3CC3)=N2)CCO1,C1CN(P2(N3CC3)=NP(N3CC3)(N3CC3)=NP(N3CC3)(N3CC3)=N2)CCO1,0,-7.068836352146905,0.0008504990925249574,0.021216702165417406,0.1476624857468643,0,0
M_30550f96da81d2f5,2413,TOX25642,CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,0,-5.271887238856262,0.005107690071526677,0.04560587259128019,0.1476624857468643,0,0
M_4f5de104cbabf11f,2422,TOX978,O=[N+]([O-])c1cccc2ccccc12,c1ccc2ccccc2c1,1,-0.48530964914473884,0.3809991152299054,0.2818272920820918,0.1476624857468643,0,1
M_32faf6e988603ffa,2433,TOX12553,CCN(Cc1c(F)cccc1Cl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],c1ccc(CNc2ccccc2)cc1,1,0.15742822792114364,0.5392759736446808,0.34238720591692284,0.1476624857468643,0,1
M_25ade5f742e0f5b0,2436,TOX12556,COC(=O)CSc1cc(N=c2sc(=O)n3n2CCCC3)c(F)cc1Cl,O=c1sc(=Nc2ccccc2)n2n1CCCC2,0,-6.006383620885541,0.0024569277985753493,0.03343495842702049,0.1476624857468643,0,0
M_263baed18128a500,2445,TOX25460,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,-0.2858550961530928,0.42901890960950373,0.29992076483222924,0.1476624857468643,0,1
M_41b97b54259d6c16,2464,TOX3618,O=c1c(CC[S+]([O-])c2ccccc2)c(O)n(-c2ccccc2)n1-c1ccccc1,O=c1c(CC[SH+]c2ccccc2)cn(-c2ccccc2)n1-c1ccccc1,0,-4.4950139875597666,0.01104125409823835,0.06301513444536912,0.1476624857468643,0,0
M_d9bbd88a32ae5d8d,2469,TOX3611,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,O=S(=O)(Nc1cccnn1)c1ccccc1,0,-1.6176292522308242,0.16553208484288198,0.19255001388800547,0.1476624857468643,0,1
M_2da8e9fee2b318e1,2505,TOX26863,O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O,O=C(CC1CCCCN1)Cn1cnc2ccccc2c1=O,0,-1.906601695026862,0.12936311561508884,0.1735541545904023,0.1476624857468643,0,0
M_1e00905a96c5921b,2516,TOX21141,COC1C(OC(=O)NC(=O)CCl)CCC2(CO2)C1C1(C)OC1CC=C(C)C,C1CCC2(CO2)C(C2CO2)C1,0,-2.4868145600279696,0.07678771331222228,0.1399288000157354,0.1476624857468643,0,0
M_97445a41da98280e,2523,TOX28868,CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)=O)CCC32)C1,C1=C2CCCCC2C2CCC3CCCC3C2C1,0,-1.9509767444437993,0.12444689320072384,0.1707720614438664,0.1476624857468643,0,0
M_4b2ffeaa43dc1d8e,2535,TOX1373,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,c1ccc(-c2cnc3ncncc3n2)cc1,0,-5.142418196723364,0.005809593179927218,0.04814998966896785,0.1476624857468643,0,0
M_8dd2a5329838e22e,2537,TOX1371,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,-1.572229152610646,0.17189884056489507,0.19567416629030226,0.1476624857468643,0,1
M_7ec810bcd8db137c,2543,TOX4470,Nc1nc2c(Cl)cccc2s1,c1ccc2scnc2c1,1,-1.9874708823268015,0.12052468793093583,0.16851069442430422,0.1476624857468643,0,0
M_3d75652aa444d947,2555,TOX3845,C1=Cc2cccc3cccc1c23,C1=Cc2cccc3cccc1c23,0,-1.6948961754496616,0.15513303008784504,0.18732060789132687,0.1476624857468643,0,1
M_d849ad86f5427e0f,2577,TOX3269,Cc1cc(C)cc(OCC2CNC(=O)O2)c1,O=C1NCC(COc2ccccc2)O1,0,-3.5144958707868095,0.028902581614955392,0.09381145526112636,0.1476624857468643,0,0
M_5e34fd85e119e4a3,2584,TOX2877,Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1,O=c1ncccn1C1CCCO1,0,-2.979581361268937,0.04835689020477373,0.11581722402635931,0.1476624857468643,0,0
M_448a7831d7c3570a,2598,TOX29371,C1CS1,C1CS1,0,-3.578462668333425,0.027160308027028644,0.09144651149281854,0.1476624857468643,0,0
M_0183286e2e726f81,2604,TOX26673,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)CN1,0,2.158847364819138,0.8964926402598513,0.5566936603007858,0.1476624857468643,1,1
M_c3556577a1bc6b58,2609,TOX20965,CC12C=CCC1C1CCC3CC(=O)CCC3(C)C1CC2,O=C1CCC2C(CCC3C4CC=CC4CCC23)C1,1,-1.3951095495062744,0.1985932990675568,0.20822824645411395,0.1476624857468643,0,1
M_ec1d02beab3677cf,2611,TOX26491,Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1,O=c1nc[nH]c2[nH]cnc12,0,-8.761286725481948,0.00015665832530504953,0.010190730881769675,0.1476624857468643,0,0
M_2be31c9980d057fb,2615,TOX26497,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)c2cc3ccccc3cc21,1,8.71310756531672,0.9998356105036711,0.9573436225145308,0.1476624857468643,1,1
M_3ab5bc5d64137b79,2619,TOX10777,Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C,O=C(NC(CCN1CCC2CCCCC2C1)CSc1ccccc1)c1ccccc1,1,1.3722591522291037,0.7977449083914754,0.47046751838319156,0.1476624857468643,0,1
M_35b09c3c6778a854,2673,TOX2727,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)CCC1,0,1.2548271711540053,0.7781343489651066,0.45762039183040804,0.1476624857468643,0,1
M_016af4d7ef2e7cfb,2699,TOX2582,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl,O=C(NCC[NH2+]Cc1ccccc1)C(=O)NCC[NH2+]Cc1ccccc1,0,-3.471027186733632,0.03014793303732941,0.09544970392696883,0.1476624857468643,0,0
M_98afba486da20200,2711,TOX24392,COc1ccc2ccccc2c1,c1ccc2ccccc2c1,0,-1.072811890598341,0.2548687082180269,0.23256946899974104,0.1476624857468643,0,1
M_a09367acb2c00ca7,2718,TOX25442,Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1,c1ccc(CNC2CCCCC2)cc1,0,-0.5985630569482949,0.3546725124639811,0.27185407799283445,0.1476624857468643,0,1
M_7244aa45f5a19388,2721,TOX25441,CN1CCOC(c2ccccc2)c2ccccc2C1,c1ccc(C2OCCNCc3ccccc32)cc1,0,-6.552639912109838,0.001424313634860941,0.026482136527380726,0.1476624857468643,0,0
M_4a623c6a9504c6c3,2724,TOX25444,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC,c1ccsc1,0,-0.23759688908194576,0.4408786443500976,0.3043970005757525,0.1476624857468643,0,1
M_8db1f1e53dc493bf,2725,TOX480,CC(=O)OC1CC(C)OC(C)O1,C1COCOC1,0,-2.650912542557763,0.06593278769407772,0.13146485823903045,0.1476624857468643,0,0
M_7534b379cec5098a,2736,TOX3980,COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1,O=C(Nc1ncncn1)NS(=O)(=O)c1ccccc1,0,-3.2791832258384996,0.036292272350999515,0.10298900005212858,0.1476624857468643,0,0
M_113660f6820aa150,2740,TOX1961,O=C(c1ccccc1)c1ccccc1,O=C(c1ccccc1)c1ccccc1,0,-3.2403807172213783,0.037674085271700276,0.10457662069957235,0.1476624857468643,0,0
M_17b70e9aafda8a5d,2755,TOX3674,CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1,c1nsnc1N1CCOCC1,0,-8.139206136388957,0.0002917836477707727,0.01335552957908669,0.1476624857468643,0,0
M_d4adf7552f483d90,2756,TOX3676,CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,c1c[nH]cn1,0,-5.835264773421112,0.002914132330968243,0.035954956455428864,0.1476624857468643,0,0
M_ae64ef76dffd48a0,2763,TOX223,CC1CC(=O)O1,O=C1CCO1,0,-5.414091923177976,0.004433635325483708,0.04295915313388354,0.1476624857468643,0,0
M_a275368e3a9424f0,2765,TOX7604,CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,O=C(c1ccccc1)c1ccccc1,0,-0.4976828831548046,0.3780853541705478,0.28072693279070354,0.1476624857468643,0,1
M_bf5b78ecd6540ef5,2766,TOX7600,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12,c1ccc2ccccc2c1,0,-1.116214190378841,0.24671418740250137,0.2291791905278933,0.1476624857468643,0,1
M_d81f7bb593f0f756,2774,TOX29143,Clc1cc(Cl)nc(Cl)n1,c1cncnc1,0,-2.0223731421191444,0.11687382579876135,0.1663703666865257,0.1476624857468643,0,0
M_9f4b1d6f4d2415dc,2775;3805,TOX29142;TOX27848,C[n+]1ccn(CCO)c1,c1c[nH+]c[nH]1,0,-7.832261575575862,0.00039656990623821874,0.015256827419335865,0.1476624857468643,0,0
M_529f515cd000ae9f,2784,TOX8985,CC(C)(c1ccccc1)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1,c1ccc(Cc2cc(Cc3ccccc3)cc(-n3nc4ccccc4n3)c2)cc1,0,2.680071730913994,0.9358404306772815,0.6123121401720855,0.1476624857468643,1,1
M_66f6d573f9d13fb5,2788,TOX5301,CCCCC(CC)COCC1CO1,C1CO1,0,-2.7728727435607343,0.05880780701815193,0.12545912854716473,0.1476624857468643,0,0
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M_617e5caf2bf0c751,2819,TOX24896,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,-6.490783396997952,0.0015150609545286264,0.027192766054987463,0.1476624857468643,0,0
M_1683aec6c372a8a0,2827,TOX9201,O=S(=O)(O)c1ccc2cc(O)ccc2c1,c1ccc2ccccc2c1,0,-2.1580515502286843,0.10358122953454235,0.15825652936879234,0.1476624857468643,0,0
M_5d2e600e43652e11,2836,TOX1356,CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,c1ccc2c(c1)CCCO2,0,-2.6826715839160205,0.06400364281101065,0.1298778362971064,0.1476624857468643,0,0
M_52efc7a5fff94e44,2845;3468;6294,TOX9290;TOX21671;TOX6501,CC1=CCC2CC1C2(C)C,C1=CC2CC(C1)C2,0,-1.099124530543707,0.24990396694846298,0.23050995418641199,0.1476624857468643,0,1
M_aa14813170bddfa5,2848,TOX7198,CN1C(=O)c2ccccc2C1=O,O=C1NC(=O)c2ccccc21,0,-3.07128391340075,0.04430742937995385,0.11174983784176036,0.1476624857468643,0,0
M_0d89d26eb184a993,2851,TOX7191,C1=CCC=C1,C1=CCC=C1,0,-3.0653532570915027,0.04455923854802775,0.11200906510264279,0.1476624857468643,0,0
M_265784a567212760,2855,TOX24272,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CC2(CC1C(=O)O)SCCS2,O=C(CNCCCc1ccccc1)N1CCC2(C1)SCCS2,0,-2.706208241398088,0.06260801434002605,0.1287122325754085,0.1476624857468643,0,0
M_eff75d97b2fa2ea7,2857,TOX28157,O=C1OCC(Cc2cccc(O)c2)C1Cc1cccc(O)c1,O=C1OCC(Cc2ccccc2)C1Cc1ccccc1,1,-1.2633611902130717,0.22039582473338187,0.2179450585557145,0.1476624857468643,0,1
M_f401d6242488c5cc,2860,TOX17186,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,1,-1.5655739260541148,0.172848279275477,0.19613534685285708,0.1476624857468643,0,1
M_a258e97a10866383,2864,TOX28158,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,-1.7436546585892887,0.14884931968277765,0.1840772762543287,0.1476624857468643,0,1
M_15a104827911fd63,2866,TOX27647,O=C(C=Cc1ccccc1)OCC=Cc1ccccc1,O=C(C=Cc1ccccc1)OCC=Cc1ccccc1,0,-4.682146748151661,0.009174170839306987,0.058325940614868274,0.1476624857468643,0,0
M_6d3e1ebbe2c4991b,2882,TOX14729,COC(=O)C1(O)c2ccccc2-c2ccccc21,c1ccc2c(c1)Cc1ccccc1-2,0,-2.773085168599755,0.05879605051118699,0.1254488760720393,0.1476624857468643,0,0
M_44fb490f182eac6d,2884,TOX14723,CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1,O=C(c1ccccc1)c1cnoc1C1CC1,0,-2.636910653625602,0.06680036193264033,0.13216975436514192,0.1476624857468643,0,0
M_d7d9cb794ce1ca04,2887,TOX28524,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,-0.7019700378728575,0.331375589889756,0.26294358091364023,0.1476624857468643,0,1
M_6e66960e7147f5f8,2896,TOX26120,O=C(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1,O=C(CCCN1CCC(C(=O)c2ccccc2)CC1)c1ccccc1,0,-5.475084572025384,0.004172392389674744,0.04186946926495292,0.1476624857468643,0,0
M_3c56e86638be8ba2,2904,TOX29357,CC1=C(C=O)C(C)(C)CC=C1,C1=CCCC=C1,0,-1.665160591697011,0.1590704646602471,0.18932005922224693,0.1476624857468643,0,1
M_78700451929bd304,2910,TOX20980,CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O,O=C(NCCc1ccccc1)c1cnccn1,0,-8.256894560770373,0.00025939618567474485,0.01269024014813601,0.1476624857468643,0,0
M_bc5e1e0d91cdd822,2911,TOX4211,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12,c1ccc2ccccc2c1,0,-3.9310646757585186,0.01924512685154356,0.07935012179775817,0.1476624857468643,0,0
M_14521e5f03da2a26,2920,TOX27939,Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,c1ccc(C2(c3ccccc3)CCCCC2)cc1,1,1.9732418156750828,0.8779588900691419,0.536461618684631,0.1476624857468643,1,1
M_c1a50b7feb8e11fb,2924,TOX27295,CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21,c1ccc(C2CCCc3ccccc32)cc1,1,-3.4764054628131125,0.029991074193367127,0.09524562857352008,0.1476624857468643,0,0
M_988da01a2e7ae6dd,2932,TOX4667,C(CCOCC1CO1)COCC1CO1,C(CCOCC1CO1)COCC1CO1,0,-3.2740364777142723,0.03647271083809159,0.1031983475258637,0.1476624857468643,0,0
M_336c600868144f95,2964,TOX5130,Cc1ccc2ccccc2c1C,c1ccc2ccccc2c1,0,-1.936972776582306,0.1259808057705582,0.17164619548332455,0.1476624857468643,0,0
M_68da407e9c9c3300,2972,TOX21964,CCOc1cc(OP(=S)(OC)OC)nc(CC)n1,c1cncnc1,0,2.447014820146163,0.9203428761387807,0.5877131093832255,0.1476624857468643,1,1
M_6b89f9d2d533ca14,2985,TOX21148,O=C(O)C=Cc1c[nH]cn1,c1c[nH]cn1,0,-4.989730324952723,0.006761471341072284,0.051323512520568375,0.1476624857468643,0,0
M_fffc3bf49b3f3a94,2994,TOX25938,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,-6.7223085471147765,0.0012023087897178183,0.024624435762362427,0.1476624857468643,0,0
M_dc418f0671acce98,2996,TOX25937,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,O=C(NCCc1cc(=O)[nH]c2ccccc12)c1ccccc1,0,-0.419312905830993,0.3966811774199285,0.2877404457818277,0.1476624857468643,0,1
M_915da7210ac7de39,2997,TOX25934,Cc1ncc([N+](=O)[O-])n1CC(C)O,c1c[nH]cn1,0,-5.584102237157063,0.003743058136705265,0.03998731587931613,0.1476624857468643,0,0
M_741419931c6001dd,3012,TOX2301,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1,O=C(Cc1ccccc1)OCc1cccc(Oc2ccccc2)c1,1,-1.503170850667749,0.18195307881829823,0.20049961047819267,0.1476624857468643,0,1
M_546ba9e1ea30c336,3022,TOX21032,Nc1nc(=O)c2ncn(COC(CO)CO)c2[nH]1,O=c1nc[nH]c2[nH]cnc12,0,-8.272317793378404,0.0002554271660936982,0.012605513633913325,0.1476624857468643,0,0
M_d22f483f6a37edb8,3029,TOX6064,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,O=S(=O)(Nc1ccon1)c1ccccc1,0,-4.555065191741091,0.010404424602549912,0.06147327281771441,0.1476624857468643,0,0
M_c2a2719e354f92a6,3036,TOX202,CCCC1OC2CC3C4CC=C5CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,O=C1C=CC2C(=CCC3C2CCC2C3CC3OCOC32)C1,0,-5.439144602995417,0.004324415053995152,0.042508326231253876,0.1476624857468643,0,0
M_1fa9df05ee07b5bb,3054,TOX12482,CCOP(=S)(Oc1cnc(C(C)(C)C)nc1)OC(C)C,c1cncnc1,0,1.7545382741450979,0.8525242971635988,0.5124718439653762,0.1476624857468643,1,1
M_9cd9be166bb47cfa,3068,TOX5480,CC(C)OCC1CO1,C1CO1,0,-4.501439420210187,0.010971312564550853,0.0628484483871329,0.1476624857468643,0,0
M_a11b051183134dc8,3079,TOX5242,CCCCCCCCC1CO1,C1CO1,0,-3.2712465071895642,0.036570884140632594,0.10331198880059998,0.1476624857468643,0,0
M_10bf3cb04e831136,3094,TOX5245,CCCCCCCCCCCCCCC1CO1,C1CO1,0,-3.2712465071895642,0.036570884140632594,0.10331198880059998,0.1476624857468643,0,0
M_fd1fe44f00643692,3095,TOX27195,CC1CCC(C(C)(C)S)C(=O)C1,O=C1CCCCC1,0,-1.5835357131476533,0.17029532151533877,0.19489254911129938,0.1476624857468643,0,1
M_a6a3ca03ab171656,3106,TOX1339,S=P(N1CC1)(N1CC1)N1CC1,S=P(N1CC1)(N1CC1)N1CC1,0,-3.186211250204897,0.03968792783172536,0.1068291180786856,0.1476624857468643,0,0
M_565876481e3e9396,3113,TOX17570,CNC(=O)N(C)c1nc2ccccc2s1,c1ccc2scnc2c1,0,-3.1564022243584655,0.040839752580798826,0.10808678731562553,0.1476624857468643,0,0
M_6551c6401e382adc,3121,TOX13058,Nn1cnnc1,c1nnc[nH]1,0,-2.0189700134619732,0.11722553568845795,0.16657809716010769,0.1476624857468643,0,0
M_03e5c1a433ca1502,3129,TOX25422,COc1cc(C)nc(-n2nc(C)cc2OC)n1,c1cnc(-n2cccn2)nc1,0,-1.793786080876061,0.14260916589690179,0.18078813631505683,0.1476624857468643,0,0
M_9750ae63c7304fa2,3137,TOX12519,CSC(=O)c1cccc2nnsc12,c1ccc2snnc2c1,0,-4.274695274820727,0.013725283705697904,0.06898581675602919,0.1476624857468643,0,0
M_9b7dd95f7e9d195c,3143,TOX28176,O=C(c1ccccc1)C1CCC1,O=C(c1ccccc1)C1CCC1,0,-2.731475321261833,0.061141419885076126,0.12747086816884226,0.1476624857468643,0,0
M_a3898e4a601c4488,3146,TOX28173,CCCC1CCC(=O)CC1,O=C1CCCCC1,0,-2.6069016816444317,0.06869555853380402,0.13369128758286855,0.1476624857468643,0,0
M_8dd2d63cc1c54b26,3151,TOX5306,CC=C1CC2C=CC1C2,C=C1CC2C=CC1C2,0,-4.356154775459377,0.012665154248814784,0.06671954751400995,0.1476624857468643,0,0
M_f671be63fcfbef51,3162,TOX3225,O=C1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1O,O=C1CNc2ccccc2C(c2ccccc2)=N1,0,0.09777700908209619,0.5244247962502335,0.3365035719436892,0.1476624857468643,0,1
M_bdddf602cba120e5,3164,TOX12673,COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O)n1,c1ccc(Sc2ncccn2)cc1,0,-2.7493166671270144,0.06012525385155957,0.1266004976273573,0.1476624857468643,0,0
M_5ee258da5a316b0a,3200,TOX27508,Cc1ccc(OC(=O)c2ccccc2O)cc1,O=C(Oc1ccccc1)c1ccccc1,0,-1.9175842093902593,0.12813120061635416,0.17286228890620908,0.1476624857468643,0,0
M_1064ab7c4da01e31,3216,TOX21200,CC(CN=Cc1ccccc1O)N=Cc1ccccc1O,C(=NCCN=Cc1ccccc1)c1ccccc1,0,-1.548660268307267,0.175279851278971,0.1973110919090168,0.1476624857468643,0,1
M_0f46934dde72d6b5,3222,TOX24496,CCCCCC1CCCC(=O)O1,O=C1CCCCO1,0,-5.675417473190569,0.0034175175849226517,0.03847344417331026,0.1476624857468643,0,0
M_3c9cf06f9d4dafb1,3224,TOX27769,NCCc1cc[nH]n1,c1cn[nH]c1,0,-5.1060504758836345,0.006023467686580174,0.048888536675343125,0.1476624857468643,0,0
M_d463b83201f69d02,3227,TOX27764,Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O,O=C(OCCN1CCCCC1)c1cccc2c(=O)cc(-c3ccccc3)oc12,0,-3.8271083562933543,0.021308543063765048,0.08275582976574489,0.1476624857468643,0,0
M_500b6f9f1ae09736,3250,TOX25428,CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1,O=C(NCC1CCCCO1)C1CCCN1,0,-3.3054772615968027,0.03538376423486883,0.10192532958408664,0.1476624857468643,0,0
M_75f4d6d4f5276890,3251,TOX20236,O=c1cc(CO)occ1O,O=c1ccocc1,0,0.08292988729253681,0.5207205979224261,0.3350469014374954,0.1476624857468643,0,1
M_b9dfd3b064a96d4f,3252,TOX20234,Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1,c1ccc(-c2ncncn2)cc1,0,1.7923599933108747,0.8572163749342364,0.5166277593133681,0.1476624857468643,1,1
M_cbd44592200e5ebd,3253,TOX919,NC(=S)Nc1cccc2ccccc12,c1ccc2ccccc2c1,0,-0.9006020771922483,0.2889267860429968,0.24636322205908864,0.1476624857468643,0,1
M_a896d495b04a450b,3255,TOX913,c1ccc2ccccc2c1,c1ccc2ccccc2c1,0,-1.2319137592150806,0.22584664864118006,0.22031215653105246,0.1476624857468643,0,1
M_50eb2a1561f94534,3256,TOX912,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,O=c1cc[nH]c2ncccc12,0,-7.252516255683266,0.0007078881941921298,0.019602082882503313,0.1476624857468643,0,0
M_9de8cdfcd7e8b4b4,3257,TOX911,CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O,c1ccc(C2CCCc3ccccc32)cc1,0,-5.564352894470485,0.0038174308677899793,0.040322161094325695,0.1476624857468643,0,0
M_2d1526facc27ee52,3260,TOX916,Nc1cccc2c(N)cccc12,c1ccc2ccccc2c1,1,-1.0654502406997275,0.2562692850485546,0.2331479627574755,0.1476624857468643,0,1
M_613d5023a25a028a,3262,TOX914,NC(=O)Cc1cccc2ccccc12,c1ccc2ccccc2c1,0,-2.3314828465601005,0.08854891263038539,0.14835638788596817,0.1476624857468643,0,0
M_12f0aa465c5efee5,3269,TOX25480,NCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(O)C2O)C(N)C(O)C1O,C1CCC(OC2CCCCC2OC2CCCO2)OC1,0,-5.254714779076534,0.00519569945676546,0.04593580738721683,0.1476624857468643,0,0
M_37bf3ef8f849474a,3272,TOX25959,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)cc1,0,1.5312925281323926,0.8221953478015287,0.48792522260616417,0.1476624857468643,0,1
M_ee246308881cd6e8,3279,TOX1754,CC1(C)NC(=O)NC1=O,O=C1CNC(=O)N1,0,-2.3925303737093646,0.08374406917706997,0.14499529705633987,0.1476624857468643,0,0
M_cf73ce3aa20c4901,3304,TOX24535,O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21,O=C1c2ccccc2C(=O)c2ccccc21,0,-0.5815263602162397,0.35858145387494655,0.27334013913157784,0.1476624857468643,0,1
M_4eac3683541c83f5,3306,TOX24537,CC(C)c1ccc2c(C(C)C)cc(C(C)C)c(S(=O)(=O)O)c2c1,c1ccc2ccccc2c1,0,-3.7259894310383292,0.023522611806005716,0.08619564521856422,0.1476624857468643,0,0
M_6eb5fa42c1b8774b,3310,TOX27907,CCCCn1cc[n+](C)c1C,c1c[nH+]c[nH]1,0,-5.143422749153145,0.005803793923477517,0.04812974053517598,0.1476624857468643,0,0
M_ab52baeef953c54e,3324;3445,TOX29109;TOX29289,CCCCCCCCCCCCn1cc[n+](C)c1,c1c[nH+]c[nH]1,1,-4.697207939143191,0.00903827172391179,0.05796310750143701,0.1476624857468643,0,0
M_6aec959e0250758a,3325,TOX29108,CCCCCCn1cc[n+](C)c1,c1c[nH+]c[nH]1,0,-4.697207939143191,0.00903827172391179,0.05796310750143701,0.1476624857468643,0,0
M_4cc501a616eb47e8,3340,TOX6954,O=C1c2ccccc2C(=O)N1CO,O=C1NC(=O)c2ccccc21,0,-1.9960056589321833,0.11962294051587165,0.1679852927489303,0.1476624857468643,0,0
M_d24461ce8d69ea64,3342,TOX9312,O=C(O)c1ccc2cc(O)ccc2c1,c1ccc2ccccc2c1,0,0.33973690779700894,0.5841266132785885,0.36066567734763383,0.1476624857468643,0,1
M_ae3fe82c7152a14b,3352,TOX24413,CCN1CCCC1=O,O=C1CCCN1,0,-6.977895571501692,0.0009313947163507924,0.022063576477847638,0.1476624857468643,0,0
M_bd581d87e4f7a623,3363,TOX9122,O=C(OC(=O)c1ccccc1)c1ccccc1,O=C(OC(=O)c1ccccc1)c1ccccc1,0,-3.7249217076256125,0.023547149144773752,0.0862326482721501,0.1476624857468643,0,0
M_f90a47ddcf02144b,3374,TOX4491,Nc1nc2ccc([N+](=O)[O-])cc2s1,c1ccc2scnc2c1,1,-0.1227546521252405,0.46934981552073235,0.31519837320772803,0.1476624857468643,0,1
M_9649eafc3d20f58e,3382,TOX28992,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)cc1,0,0.9812403970060952,0.7273542688742068,0.4279359364446013,0.1476624857468643,0,1
M_2209e4692dc6f41d,3385,TOX24236,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)CCc1ccccc1,1,0.0530096418540551,0.5132493080380766,0.3321209340739753,0.1476624857468643,0,1
M_6066219e3067c7a9,3396,TOX5361,C=C(C)C(=O)OCC1CO1,C1CO1,0,-8.584887909706907,0.00018687421744983184,0.011003955615856782,0.1476624857468643,0,0
M_03f44698f01b73ed,3397,TOX2403,COc1ccc(C(=O)c2ccccc2O)c(O)c1,O=C(c1ccccc1)c1ccccc1,1,-2.805048027842534,0.05705199878683202,0.12391438218817898,0.1476624857468643,0,0
M_cd7af326fd4a0690,3398,TOX2404,O=C(c1ccccc1O)c1ccccc1O,O=C(c1ccccc1)c1ccccc1,1,-2.811587137159605,0.056701231120121084,0.1236024409265197,0.1476624857468643,0,0
M_26864113d8df0754,3399,TOX2405,COc1ccc(C(=O)c2ccccc2)c(O)c1,O=C(c1ccccc1)c1ccccc1,0,-2.206962343967839,0.09912700829731978,0.15541138927048825,0.1476624857468643,0,0
M_86e88312b1313f62,3402,TOX12651,O=C(Nc1ccccc1)Nc1cnns1,O=C(Nc1ccccc1)Nc1cnns1,1,1.9266239911922707,0.8728752756787109,0.5313584276907586,0.1476624857468643,1,1
M_5c4836b26ab007f5,3405,TOX16541,CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,C1=C2CCCCC2C2CCC3CCCC3C2C1,0,-2.348648047662647,0.08717329281819006,0.14740487388197754,0.1476624857468643,0,0
M_4786528059416392,3412,TOX14764,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1,O=C(Nc1ncccn1)NS(=O)(=O)c1ccccn1,0,-3.085660679868016,0.0437026282423543,0.11112360947542822,0.1476624857468643,0,0
M_67e2d5c25a63637e,3425,TOX3752,CC(c1cc2ccccc2s1)N(O)C(N)=O,c1ccc2sccc2c1,0,-2.8181590724800865,0.05635074560498555,0.12328961359009723,0.1476624857468643,0,0
M_86e7c5a803e33d1a,3431,TOX13923,CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O,O=C1C2CC2C(=O)N1c1ccccc1,0,-1.338012285057979,0.20783712760053655,0.2123996502260145,0.1476624857468643,0,1
M_2c2d16c4f1a32606,3452,TOX29311,CCCCCCCCCCn1cc[n+](CCCCCCCCCC)c1C,c1c[nH+]c[nH]1,1,-3.659937062456077,0.025088501501172495,0.08851200142588274,0.1476624857468643,0,0
M_d1804144c49488f4,3458,TOX27568,Cc1nnc(-c2ccccc2)c(=O)n1N,O=c1[nH]cnnc1-c1ccccc1,0,-4.690949622551699,0.00909449742091283,0.058113616165902056,0.1476624857468643,0,0
M_b07c617ef4c57b3a,3470,TOX8001,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)ccc21,0,1.3549568420323936,0.7949388297729874,0.4685717622174201,0.1476624857468643,0,1
M_50c2fe5955c41060,3472,TOX27780,CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1,O=C(NCC1CCCCO1)C1CCCN1,0,-4.264181282591937,0.01386834065798815,0.06928346645765934,0.1476624857468643,0,0
M_82bb39bf3d1e2b4a,3476,TOX26788,C#CC1(O)CCC2C3CCC4=CC(=NO)CCC4C3CCC21CC,N=C1C=C2CCC3C4CCCC4CCC3C2CC1,1,1.0504051070743703,0.7408526832716872,0.4354001409580644,0.1476624857468643,0,1
M_39b543b5b2339ec8,3477,TOX14165,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,O=C1CNC(=O)N1c1ccccc1,0,1.3569778000256365,0.7952680719717944,0.4687931460862802,0.1476624857468643,0,1
M_16a0e53ef5bf914e,3482,TOX26785,CCN(CC)C(=O)C1(c2ccccc2)CC1CN,c1ccc(C2CC2)cc1,0,-4.795587753586339,0.00819837008066846,0.05564472430917614,0.1476624857468643,0,0
M_f9fbb8b692387737,3502,TOX25952,CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2nc1-3,0,-1.3640993825074959,0.20357485296189656,0.21048625120300246,0.1476624857468643,0,1
M_a9af55587776df58,3505,TOX21927,CCCCc1c(C)[nH]c(NCC)nc1=O,O=c1cc[nH]cn1,0,-5.696998956317186,0.0033447967172479235,0.03812377489556619,0.1476624857468643,0,0
M_53b5b2411b4bfe41,3529,TOX533,C1COCCO1,C1COCCO1,0,-5.093781226683222,0.006097372949867334,0.049140113088593645,0.1476624857468643,0,0
M_04502adc51a5e97a,3541,TOX9869,CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,O=C(NCCc1ccccc1)c1ccccc1,0,-5.362564537323477,0.004666983046112619,0.0439007911704396,0.1476624857468643,0,0
M_835eafa80da15b57,3548,TOX3690,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,c1ccc(Nc2ccncc2)cc1,0,-3.720499057914039,0.023649052280941114,0.08638607299727374,0.1476624857468643,0,0
M_24949b3e5cc90a38,3552,TOX792,O=c1ccc(=O)[nH][nH]1,O=c1ccc(=O)[nH][nH]1,0,-2.6706159995766487,0.06472966615415669,0.1304783344262886,0.1476624857468643,0,0
M_74918e602a0fce82,3560,TOX24559,CCCN(CC1CC1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],c1ccc(NCC2CC2)cc1,1,0.9724609871240775,0.7256097528687262,0.4269907375693186,0.1476624857468643,0,1
M_6600419a8b56c794,3588,TOX9187,Cc1ccc2cc(C)ccc2c1,c1ccc2ccccc2c1,0,-4.008842146450169,0.017830697539878673,0.07688632977809906,0.1476624857468643,0,0
M_4b23c78b3c7a1b95,3590,TOX25208,CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC,c1cnc2[nH]ncc2c1,0,-4.436116832029116,0.011703245302517465,0.06456234025298466,0.1476624857468643,0,0
M_a94cce7a08552094,3591,TOX25209,Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O,O=C1Nc2ccccc2N(C(=O)CN2CCNCC2)c2cscc21,0,-2.308061805577956,0.09045748297871889,0.1496628554014092,0.1476624857468643,0,0
M_f8945b0e15e2b269,3606,TOX26570,O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,O=C(Cn1ccnc1)NCc1ccccc1,0,-1.173956372285358,0.23614059606601742,0.22472286272371436,0.1476624857468643,0,1
M_a218ac24cd7eda00,3610,TOX26579,Cc1cn(C2CC(F)C(CO)O2)c(=O)[nH]c1=O,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,-10.608712399937641,2.469926431709309e-05,0.00454704738724444,0.1476624857468643,0,0
M_9e235b8ec0f5b3a7,3615,TOX26313,O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5,O=C1CCC2C3Cc4cccc5c4C2(CCN3CC2CC2)C1O5,0,-2.669053980583565,0.06482429469111688,0.13055631227177772,0.1476624857468643,0,0
M_7e4e289d7d4365b9,3620,TOX12647,N#CSCSc1nc2ccccc2s1,c1ccc2scnc2c1,1,-2.52621675990879,0.07404060259724447,0.13785577307901814,0.1476624857468643,0,0
M_a9bb02a9890afcb1,3638,TOX4164,COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,O=C(Nc1ncccn1)NS(=O)(=O)Cc1ccccc1,0,-3.2200357169682334,0.03841866599956589,0.10541765429008135,0.1476624857468643,0,0
M_cbd97f4ce82d80a4,3642,TOX1193,CC(C)NCC(O)c1ccc2ccccc2c1,c1ccc2ccccc2c1,0,-0.8749428288639716,0.2942268440332578,0.24846495846377842,0.1476624857468643,0,1
M_6c30b71ce8fb1bae,3653,TOX27045,C=C1C2CCC3C2C(C)(C)CCCC13C,C=C1C2CCC3C1CCCCC23,0,-0.561717441306143,0.363150170141669,0.275074370633373,0.1476624857468643,0,1
M_58ac46f7518f2b35,3669,TOX24961,CC(C)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C,O=C(NCCCCCCNC(=O)OCCN1CCOC1)OCCN1CCOC1,0,-8.519797115192976,0.00019944010840699082,0.011319974138724995,0.1476624857468643,0,0
M_bb7cf5399a8ef226,3674,TOX2640,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,-3.9980579817262165,0.018020543388351237,0.07722370909841478,0.1476624857468643,0,0
M_7a39a795581675a0,3675,TOX16999,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,-5.034843552434895,0.0064651459734460254,0.050365810936311255,0.1476624857468643,0,0
M_bfd4b7b4ff064cf1,3684,TOX5693,C=CCc1cc(OC)c2c(c1)OCO2,c1ccc2c(c1)OCO2,0,-1.4375997324054341,0.19191731896575354,0.20516339483138435,0.1476624857468643,0,1
M_7f93bcaa2f9fc397,3685,TOX5696,Nc1ccc(N)c2ccccc12,c1ccc2ccccc2c1,1,-0.017946807631354034,0.49551341851431735,0.3252338260725502,0.1476624857468643,0,1
M_0d50061ed9c2f24e,3690,TOX28423,c1ccc2cc(CC3=NCCN3)ccc2c1,c1ccc2cc(CC3=NCCN3)ccc2c1,0,-2.39208467186704,0.08377827467060114,0.14501960526285798,0.1476624857468643,0,0
M_ca3a0348ea2cd8a3,3693,TOX6339,Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,c1ccc2c(c1)CCCO2,0,-1.3326664938798265,0.20871863791635578,0.2127933101028335,0.1476624857468643,0,1
M_084c9b2ac494ed1a,3704,TOX12638,COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1,c1ccc(COc2ccn(-c3ccccc3)n2)cc1,1,-2.27467141489658,0.09324250069294965,0.15154180567448372,0.1476624857468643,0,0
M_9bcac76bc621c255,3705,TOX12637,CC1=NNC(=O)N(N=Cc2cccnc2)C1,O=C1NN=CCN1N=Cc1cccnc1,0,-1.4670800900298442,0.1873868316407505,0.2030566939912343,0.1476624857468643,0,1
M_3e8e6b63666150a6,3707,TOX12631,COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,O=C1OCCN1Nc1ccccc1,0,-6.4150840618121165,0.0016340079679217745,0.028087676364692688,0.1476624857468643,0,0
M_d88189f7b9cf9448,3716,TOX25568,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,c1ccc(Nc2ccnc3ccccc23)cc1,0,1.6720481945982488,0.8418487076523051,0.5034024932864337,0.1476624857468643,1,1
M_d967dfca2c9b8c16,3717,TOX28537,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=Nc1ccccc1,0,3.3217419597889783,0.9651672027172793,0.6768457431962385,0.1476624857468643,1,1
M_d0fadfe9247801cc,3725,TOX28533,N#CC(=C1SCC(c2ccc(Cl)cc2Cl)S1)n1ccnc1,C(=C1SCC(c2ccccc2)S1)n1ccnc1,0,0.4127367458194424,0.6017439172528827,0.3681030690841417,0.1476624857468643,0,1
M_45a524c6b7883abb,3728,TOX7061,Oc1ccc2ccccc2c1,c1ccc2ccccc2c1,1,3.1198312292598533,0.9577033921875998,0.6571214816678923,0.1476624857468643,1,1
M_614edeefe86eb22a,3731,TOX3771,Nc1ncnc2c1ncn2C1CCC(CO)O1,c1ncc2ncn(C3CCCO3)c2n1,0,-6.441138494236194,0.0015920515452059606,0.027776481114876826,0.1476624857468643,0,0
M_ed9b986757f81b65,3734,TOX4902,CN1CSC(=S)N(C)C1,S=C1NCNCS1,0,-2.047905743259193,0.11426416537221938,0.1648184403921013,0.1476624857468643,0,0
M_09f849bce30b79aa,3746,TOX26147,O=C(CN1CCNCC1)NC1CCCCC1,O=C(CN1CCNCC1)NC1CCCCC1,0,-3.465300645369887,0.030315822851784642,0.09566742383253637,0.1476624857468643,0,0
M_b9a0bf3fefbfdecd,3752,TOX27540,Oc1ccc2c(c1)-c1ccccc1C2,c1ccc2c(c1)Cc1ccccc1-2,1,2.285871227763569,0.9077001207899126,0.5704364566007519,0.1476624857468643,1,1
M_344daf2877fb2af7,3757,TOX5508,O=C(O)CCCCC1CCSS1,C1CSSC1,0,-3.4185275275259306,0.03172142445769656,0.09746239360263467,0.1476624857468643,0,0
M_427ec6063e880bea,3808,TOX25993,O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O,O=c1[nH]cnc2c1ncn2C1CCCO1,0,-5.465316088959783,0.004213177493600681,0.042042196275781284,0.1476624857468643,0,0
M_52b4aa8ff8daa0c5,3818,TOX25192,Nc1nc2ccc(OC(F)(F)F)cc2s1,c1ccc2scnc2c1,0,-0.3955752506639145,0.40237589614868174,0.28988527424501676,0.1476624857468643,0,1
M_1f9a3be8a7ded888,3822,TOX25196,COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1,O=C(CN1CCN(CCCOc2ccccc2)CC1)Nc1ccccc1,0,-5.555923924662427,0.003849619475902806,0.04046588862712861,0.1476624857468643,0,0
M_f6b6adde70afe710,3823,TOX2364,CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2O,O=C1CCC2C(CCC3C4CCCC4CCC23)C1,1,-2.379641946329207,0.08473833143794501,0.1456995878803462,0.1476624857468643,0,0
M_a4beb260f8be6d8c,3824,TOX2367,CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O,O=C1CCC2C1CCC1c3ccccc3CCC12,1,1.4912587775071877,0.8162671330260137,0.48352610867640305,0.1476624857468643,0,1
M_6394a8470da5517f,3835,TOX22508,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,-4.590129935063685,0.010049521138523691,0.060589332126668796,0.1476624857468643,0,0
M_7c54f0f011757af8,3845,TOX2927,O=c1[nH]cnc2c1ncn2C1CCC(CO)O1,O=c1[nH]cnc2c1ncn2C1CCCO1,0,-4.973701734320278,0.006869970875812352,0.05166791002976884,0.1476624857468643,0,0
M_a9132a167554e793,3846,TOX24744,CCc1nc(C)c[nH]1,c1c[nH]cn1,0,-5.692881270342434,0.0033585515827174776,0.03819025436247981,0.1476624857468643,0,0
M_b5a0554dcf96e05e,3882,TOX4101,COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1,O=C(Nc1ncncn1)NS(=O)(=O)c1ccccc1,0,-3.852381807972475,0.020787805835839137,0.08191580994429537,0.1476624857468643,0,0
M_2360397c02f47e5b,3885,TOX4105,c1ccc2c(c1)Cc1ccccc1-2,c1ccc2c(c1)Cc1ccccc1-2,0,-1.6625322108846345,0.1594223705505657,0.18949757876590054,0.1476624857468643,0,1
M_34b01b39bde6ba13,3909,TOX24904,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=C1,0,0.3008528392394507,0.5746509872043791,0.35673093796204774,0.1476624857468643,0,1
M_de2564005385d505,3922,TOX2624,COC1C(O)C(N)C(OC2OC(C(C)N)CCC2N)C(O)C1N(C)C(=O)CN,C1CCC(OC2CCCCO2)CC1,0,-7.469780728356486,0.0005697285040918019,0.017847244032103995,0.1476624857468643,0,0
M_9cf03f62a9027879,3928,TOX22423,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,-4.408399688843666,0.012028206810809699,0.06530263542372285,0.1476624857468643,0,0
M_401dc941fb6654c5,3949,TOX12610,CCOc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1,c1ccc(CCOCc2cccc(Oc3ccccc3)c2)cc1,0,1.1194897197628961,0.7538940524376503,0.44288504887480523,0.1476624857468643,0,1
M_9090178b8b87a0c5,3952,TOX12348,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(Cl)cc1,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1,1,1.2146714434971075,0.7711244632830034,0.4532393663554743,0.1476624857468643,0,1
M_e0ddb6f6d033ef41,3953,TOX12619,CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1,O=C(NNC(=O)c1ccccc1)c1ccccc1,1,-3.87873509272178,0.020258087363657078,0.08104817678286762,0.1476624857468643,0,0
M_6192777814490e03,3958,TOX25508,CC1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CCC1(C(=O)O)c1ccccc1,c1ccc(C2CCC(N3CCC(c4ccccc4)CC3)CC2)cc1,0,-1.1302278149931544,0.24411906090564156,0.22809199137499253,0.1476624857468643,0,1
M_d9071411fa2a06d2,3960,TOX3572,O=C(Oc1ccccc1C(=O)O)c1ccccc1O,O=C(Oc1ccccc1)c1ccccc1,0,-4.213545317267545,0.014578159681698568,0.07073367561758619,0.1476624857468643,0,0
M_d146a68e736a70e5,3964,TOX3718,Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1,C(CN1CCCC1)=C(c1ccccc1)c1ccccn1,0,-4.68574523137498,0.009141518314327473,0.058239057765694546,0.1476624857468643,0,0
M_7e5ae97e5833a30d,3965,TOX3713,COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC,O=C(c1ccccc1)N1CCOCC1,0,-5.3951267139990655,0.004518139022248297,0.04330346839357123,0.1476624857468643,0,0
M_e31434c34af7a361,3968,TOX4291,CCOP(=S)(OCC)Oc1cnc2ccccc2n1,c1ccc2nccnc2c1,0,2.317009879529854,0.9102760262259287,0.5737896973088141,0.1476624857468643,1,1
M_5cc56acdc03c885d,3970,TOX4921,NC1CCC(CC2CCC(N)CC2)CC1,C1CCC(CC2CCCCC2)CC1,0,-2.7730050601250755,0.058800483796760304,0.12545274234054735,0.1476624857468643,0,0
M_42d367e35c34418b,3978,TOX15341,CC1(C)C(=O)N(Br)C(=O)N1Br,O=C1CNC(=O)N1,0,-2.2474371222953025,0.09557076284206545,0.15308864947923656,0.1476624857468643,0,0
M_5544059adfc2c074,3999,TOX5523,Cc1occc(=O)c1O,O=c1ccocc1,0,-1.1434114961881487,0.2416945569243987,0.22707250227916412,0.1476624857468643,0,1
M_a5265cbf923173ec,4010,TOX22365,CCOc1ccc2c(c1)C(C)CC(C)(C)N2,c1ccc2c(c1)CCCN2,0,-2.105969592227571,0.10851796094953883,0.16133247853384097,0.1476624857468643,0,0
M_f737bc4af72bd67e,4013,TOX3153,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,-7.031567222468382,0.0008827660174697653,0.021559850722771248,0.1476624857468643,0,0
M_3a525639640e2ea8,4036,TOX24591,CCCCN1C(=O)c2ccccc2C1=O,O=C1NC(=O)c2ccccc21,0,-3.232957166716023,0.03794414987719557,0.1048828109267824,0.1476624857468643,0,0
M_165816e8a504a508,4038,TOX24597,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,-4.743886584412325,0.008629629856438031,0.05685200451921555,0.1476624857468643,0,0
M_73c95e6518046a11,4045,TOX27862,COc1ccc(C(=O)c2cccc(O)c2)c(OC)c1,O=C(c1ccccc1)c1ccccc1,1,-1.683111327812832,0.15668391721215072,0.1881110830013004,0.1476624857468643,0,1
M_87e43f6ea61e96b0,4063,TOX3388,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,c1ccc2c(c1)N=C(N1CCNCC1)c1ccsc1N2,0,-0.17829761805548028,0.4555433064740288,0.30994841827424674,0.1476624857468643,0,1
M_5cc0a174235ac901,4068,TOX2381,CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1,c1ccc(CCc2ccccc2)cc1,1,1.9629964203633854,0.8768568681426044,0.5353406859435424,0.1476624857468643,1,1
M_478d91cccc66af5e,4107,TOX9655,CC1(C)CC(O)CC(C)(C)N1,C1CCNCC1,0,-0.4376883992284508,0.3922919150741008,0.28608662986235733,0.1476624857468643,0,1
M_72618db6f7800ec3,4113,TOX22195,O=C(O)COc1ccc2ccccc2c1,c1ccc2ccccc2c1,0,-2.192230625642487,0.10045035433558543,0.15626391343674229,0.1476624857468643,0,0
M_8faca8384132c620,4130,TOX27663,c1coc(Cn2cccc2)c1,c1coc(Cn2cccc2)c1,0,-4.260427398770347,0.013919772606694338,0.06939002606526722,0.1476624857468643,0,0
M_2895079cd349fefe,4133,TOX4124,COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,O=C(Nc1ncncn1)NS(=O)(=O)c1ccsc1,0,-2.790572828814584,0.057835733490951106,0.12460731076200374,0.1476624857468643,0,0
M_e149f7b40f4e89e2,4136,TOX4123,COC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,c1ccc(Oc2ccccn2)cc1,0,-1.444595407653579,0.1908347318956046,0.2046620125252697,0.1476624857468643,0,1
M_227b121d3ee598b9,4137,TOX21719,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,-1.6242580867120542,0.16461846485237783,0.19209705090984971,0.1476624857468643,0,1
M_67a1076fe8d357ac,4142,TOX2817,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)c2cc3ccccc3cc21,0,0.3873638278705531,0.5956479337771362,0.3655106897657396,0.1476624857468643,0,1
M_df6b51634b345bd9,4149,TOX26636,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)CCC1C3CCCC3CCC21,1,3.3604001125237923,0.9664437548790438,0.6805541037067473,0.1476624857468643,1,1
M_b7aa55fd9338f69f,4151,TOX26638,CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O,c1ccc(C2(c3ccccc3)CCCCC2)cc1,0,-0.45118588604112864,0.3890788480413051,0.28487547606164626,0.1476624857468643,0,1
M_02e1dd703f88cb90,4155,TOX2609,CC12CCC(O)CC1=CCC1C2CCC2(C)C(O)CCC12,C1=C2CCCCC2C2CCC3CCCC3C2C1,0,-0.5543351798182448,0.36485920024172486,0.2757224165919065,0.1476624857468643,0,1
M_545166968be95073,4161,TOX2607,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,c1ccc(Cn2cncn2)cc1,0,-1.5301866431109072,0.17796637931300074,0.19860134212122385,0.1476624857468643,0,1
M_7ece1aa76d1d08e6,4168,TOX25743,CN1N=C(N)c2cn(C3OC(CO)C(O)C3O)c3ncnc1c23,C1=NNc2ncnc3c2c1cn3C1CCCO1,1,-7.9198201645438635,0.0003633356242366883,0.014688818463098927,0.1476624857468643,0,0
M_0253f7ca6d7db111,4174,TOX14252,CCC(=NOCC=CCl)C1C(=O)CC(C2CCOCC2)CC1=O,O=C1CC(=O)CC(C2CCOCC2)C1,0,-7.129539631393891,0.000800446869964592,0.020669195257676385,0.1476624857468643,0,0
M_5d0a9f676831c8ca,4181,TOX24922,O=C1CCCN1CCO,O=C1CCCN1,0,-8.510422372326497,0.000201318221394173,0.011366222026225429,0.1476624857468643,0,0
M_e1d496814e6e934f,4185,TOX24926,CCCCNC1CC(C)(C)NC(C)(C)C1,C1CCNCC1,0,0.7218688681396364,0.6730184217428531,0.40026153198109904,0.1476624857468643,0,1
M_2440d427aeb8cadb,4196,TOX7394,CCC1CCC(CCC(=O)O)C1,C1CCCC1,0,-5.614711605052815,0.003630630905300047,0.039473602203856886,0.1476624857468643,0,0
M_babbce6cf56c6737,4197,TOX28993,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2,O=C(C1CC1)C(c1ccccc1)N1CCc2sccc2C1,0,-3.556269896824983,0.027752893367598747,0.09226087299674296,0.1476624857468643,0,0
M_9d4842b55a79d1c3,4203,TOX3557,NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1,c1ncn(C2CCCO2)n1,0,-8.666553531914255,0.00017222207696387113,0.010619780228345031,0.1476624857468643,0,0
M_96c652d8ab2e5765,4209,TOX24438,O=C1CCCCO1,O=C1CCCCO1,0,-5.25546065858066,0.005191845648748661,0.04592142970892313,0.1476624857468643,0,0
M_735fefc9cee67392,4211,TOX3737,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,c1ccc(CC2CCCCC2)cc1,0,-7.282051389921534,0.0006873005176046541,0.019353946154497387,0.1476624857468643,0,0
M_b8224aef3e6e9ee2,4224,TOX142,Nc1nc(N)nc(-c2ccccc2)n1,c1ccc(-c2ncncn2)cc1,0,-2.0593979985225412,0.113106204697648,0.16412371753300983,0.1476624857468643,0,0
M_2946d62ff091ec30,4229,TOX147,c1ccc2[nH]nnc2c1,c1ccc2[nH]nnc2c1,0,-2.4453488424069905,0.07977934536002282,0.1421385150802701,0.1476624857468643,0,0
M_c46aab0487d992b1,4253,TOX26273,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,O=C(NC1CCCCC1)NS(=O)(=O)c1ccccc1,0,-1.854243564090135,0.1353754234250101,0.17688264857850053,0.1476624857468643,0,0
M_d7b85abaf506f064,4267,TOX20721,O=C1CCC(C2CCCCC2)CC1,O=C1CCC(C2CCCCC2)CC1,0,-1.3350072819018344,0.20833230826383398,0.2126208708172945,0.1476624857468643,0,1
M_6e8da7d36b9abfbc,4268,TOX20722,OC1CCC(C2CCCCC2)CC1,C1CCC(C2CCCCC2)CC1,0,-1.3599042665458563,0.2042558619192673,0.21079309349248745,0.1476624857468643,0,1
M_9bf6f9657df11e3c,4276,TOX2578,CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O,O=C1CCCC1,0,-5.981767837950844,0.0025180033402971477,0.033786678220580325,0.1476624857468643,0,0
M_03b318291766bb54,4299,TOX21897,[O-][n+]1ccccc1SSc1cccc[n+]1[O-],c1ccc(SSc2cccc[nH+]2)[nH+]c1,1,-1.6184183764891815,0.16542311091916867,0.19249604865369468,0.1476624857468643,0,1
M_411b830fbc869dc7,4304,TOX28728,Nc1c(NCC=CCOc2cc(CN3CCCCC3)ccn2)c(=O)c1=O,O=c1cc(NCC=CCOc2cc(CN3CCCCC3)ccn2)c1=O,0,-4.099744640341525,0.016306595010654994,0.07409576278885852,0.1476624857468643,0,0
M_46e291cf828c3115,4309,TOX28723,CC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C1CCCC1,C1CCC(CC2CCCC2)C1,0,-4.221140798038914,0.014469447109769294,0.07051436751800845,0.1476624857468643,0,0
M_6fb62391b802e00c,4316,TOX27806,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,-4.611953563874143,0.009834713506023838,0.06004520178992027,0.1476624857468643,0,0
M_01034fef4b08fc14,4320,TOX6252,c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1,c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1,0,-1.4952737264927474,0.1831314890314945,0.2010570640221138,0.1476624857468643,0,1
M_f0590475bdebf30b,4332,TOX9874,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,O=C(c1ccccc1)c1ccccc1,0,-2.3882429095170883,0.08407363826353546,0.14522927209148587,0.1476624857468643,0,0
M_9fbe7469761f7b1f,4335,TOX771,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,O=C(c1ccccc1)c1ccccc1,0,-1.1511003290337798,0.2402881608522251,0.22647941525298357,0.1476624857468643,0,1
M_c61e2f9ff939dd0a,4341,TOX3057,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,-6.88415837275528,0.0010228302631369475,0.022971054312180855,0.1476624857468643,0,0
M_70b2d740ed468d9e,4351,TOX25265,Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1,O=S(=O)(Nc1cccnn1)c1ccccc1,0,-2.582978507119206,0.07024196129759909,0.13491484356331884,0.1476624857468643,0,0
M_f4acb230982519fa,4358,TOX557,O=c1c(O)cc2c(O)oc3c(=O)c(O)cc4c(O)oc1c2c43,O=c1ccc2coc3c(=O)ccc4coc1c2c43,0,1.9822755463122412,0.8789235277065951,0.5374496798673349,0.1476624857468643,1,1
M_566b44e3b914a0e2,4359,TOX803,Cc1cnc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)s1,O=C(Nc1nccs1)C1NS(=O)(=O)c2ccccc2C1=O,1,1.4747546185481335,0.8137789891825764,0.48171325107530877,0.1476624857468643,0,1
M_5b196629d8b8b1f0,4365,TOX26517,N=C(N)n1cccn1,c1cn[nH]c1,0,-3.833510717435032,0.021175433496373776,0.08254229468876674,0.1476624857468643,0,0
M_5ed679d9e097b0d2,4368,TOX26510,CCC(C(N)=O)N1CCCC1=O,O=C1CCCN1,0,-7.828440981259323,0.00039808733270260335,0.015282098734257408,0.1476624857468643,0,0
M_44ffe49135e1a6fe,4382,TOX14864,CCCOc1nn(C(=O)NS(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C,O=C(NS(=O)(=O)c1ccccc1)n1nc[nH]c1=O,0,-3.2357630361217358,0.03784185601015981,0.10476698768881863,0.1476624857468643,0,0
M_b804d9604eef405d,4406,TOX2839,CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,N=c1cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1,0,0.8036693617834869,0.690758845544322,0.4089297931201781,0.1476624857468643,0,1
M_6de4c35ce2541ade,4408,TOX21985,O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O,O=C(Nc1ccccc1)c1ccccc1,1,4.347348129854162,0.9872242469144888,0.7668268497869396,0.1476624857468643,1,1
M_c873bbdcb23c14a3,4412,TOX1288,OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O,C1CCC(OC2CCCO2)OC1,0,-4.140940399749602,0.01565878652686652,0.07286204204012256,0.1476624857468643,0,0
M_f236d6fae6bb0c8f,4421,TOX5670,Cc1cc(=O)oc2cc(O)ccc12,O=c1ccc2ccccc2o1,0,0.7165111754166382,0.6718382919657473,0.3996958958759508,0.1476624857468643,0,1
M_4e328596c8cf757e,4431,TOX25890,CCc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,-7.848962562047706,0.000390004358805768,0.015146840934892325,0.1476624857468643,0,0
M_b48393aee1b705ac,4432,TOX25892,COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O,O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12,0,6.3508148658046295,0.9982577164983043,0.8881327717015824,0.1476624857468643,1,1
M_f4fc0bb29e3c96fa,4434,TOX16684,O=C(c1ccccc1)c1ccc(O)cc1,O=C(c1ccccc1)c1ccccc1,1,0.12070487102248917,0.530139632940012,0.3387591649143868,0.1476624857468643,0,1
M_5eabb2a691c98c05,4437,TOX20554,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,O=C(NCCN1CCOCC1)c1ccccc1,0,-7.715880187828043,0.00044549444443526577,0.016045402862963798,0.1476624857468643,0,0
M_4f17b05637c23029,4440,TOX26240,COc1ccc(C(=O)CCC(=O)O)c2ccccc12,c1ccc2ccccc2c1,0,-3.361752402176008,0.03351241771681359,0.09968151890622204,0.1476624857468643,0,0
M_e0c07ea4d055ff18,4457,TOX3532,CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C(O)C(O)C1O,O=c1ccc(C2CCC3C2CCC2C4CCC(OC5CCCCO5)C=C4CCC23)co1,1,-1.0155724820600693,0.26589072409998954,0.23709379620481144,0.1476624857468643,0,1
M_86da336d41113025,4482,TOX3283,CCC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,C1=C2c3cccc4[nH]cc(c34)CC2NCC1,0,-2.7041724335225856,0.06272759878556333,0.1288126984275394,0.1476624857468643,0,0
M_4459af535161c384,4483,TOX24411,CN1C(C)(C)CC(O)CC1(C)C,C1CCNCC1,0,-2.312045521960881,0.09013025730695667,0.14943996941370652,0.1476624857468643,0,0
M_e365421f0376b6a2,4489,TOX122,COP(=S)(OC)SCn1nnc2ccccc2c1=O,O=c1[nH]nnc2ccccc12,0,-1.7283191441758037,0.15080270592441594,0.1850926556012233,0.1476624857468643,0,1
M_782452139c6e50ec,4490,TOX123,c1ccc(N=Nc2ccccc2)cc1,c1ccc(N=Nc2ccccc2)cc1,0,-0.7073110847866011,0.3301932641627913,0.26248848439187195,0.1476624857468643,0,1
M_b886c0a7b5e5cf62,4493,TOX127,Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,-10.026737806946143,4.4200166227292256e-05,0.005865947519507918,0.1476624857468643,0,0
M_22be0f43960a34c6,4500,TOX21545,O=c1[nH]c2ccc(Cl)cc2o1,O=c1[nH]c2ccccc2o1,0,0.530526837056307,0.6296059799620967,0.3802358619511192,0.1476624857468643,0,1
M_b7224916c5d8f3c2,4504,TOX29392,c1ccc2nccnc2c1,c1ccc2nccnc2c1,0,-2.3529275645898116,0.08683335515447585,0.1471684360504739,0.1476624857468643,0,0
M_9098375a1d2ae5c0,4506,TOX29390,C=C(C)C=Cc1c(O)c(O)c2ccccc2c1O,c1ccc2ccccc2c1,1,0.7070465913441382,0.6697482363401106,0.3986973306965956,0.1476624857468643,0,1
M_f6737fcbc86bb922,4508,TOX25699,C#CCOc1ccc2c(C)cc(=O)oc2c1,O=c1ccc2ccccc2o1,0,-2.001865258614203,0.1190072208928302,0.16762533270788837,0.1476624857468643,0,0
M_9f4ea2ee96ba096a,4528,TOX26253,CNC(=O)Oc1ccccc1C(=O)Nc1ccccc1,O=C(Nc1ccccc1)c1ccccc1,1,-0.37325707644505357,0.4077542321403871,0.29191044896601376,0.1476624857468643,0,1
M_f49924a264032588,4530,TOX26251,OCC1(CO)COC(C(Cl)(Cl)Cl)OC1,C1COCOC1,0,-1.7976780297341746,0.1421339519340323,0.1805347099839625,0.1476624857468643,0,0
M_de53b5d841efafc1,4535,TOX27254,CCOc1ccc2[nH]cc(C(=O)NCc3ccccc3)c(=O)c2n1,O=C(NCc1ccccc1)c1c[nH]c2cccnc2c1=O,1,-4.564111823889812,0.01031169028739902,0.061244071072150734,0.1476624857468643,0,0
M_9f37f833db779728,4541,TOX27258,CN(C(=O)Cc1cccc2occc12)C1CCC2(CCCO2)CC1N1CCCC1,O=C(Cc1cccc2occc12)NC1CCC2(CCCO2)CC1N1CCCC1,0,-5.575454712075729,0.003775443948282045,0.04013360331109557,0.1476624857468643,0,0
M_c9957317b1444b67,4568,TOX24627,On1nnc2ccccc21,c1ccc2[nH]nnc2c1,0,-0.4102605687820162,0.3988496432918196,0.2885572583635552,0.1476624857468643,0,1
M_46fa2f04666bc41e,4569,TOX24626,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,O=c1n(CCCN2CCN(c3ccccc3)CC2)nc2ccccn12,0,-2.866388596619933,0.05384032632991841,0.12101463115540588,0.1476624857468643,0,0
M_f3cf08db4bff496e,4570,TOX28708,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,-5.60792088697843,0.0036552789711173823,0.039587021032027346,0.1476624857468643,0,0
M_2fd506504f46788f,4571,TOX28709,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,-1.1597563048394837,0.23871156865793036,0.22581303844261313,0.1476624857468643,0,1
M_8506e13d079f3dec,4582,TOX27820,NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1,O=c1ccn(-c2ccccc2)c2nc(N3CCCC3)ccc12,0,-6.202213539690285,0.0020208512698273924,0.030760136562520968,0.1476624857468643,0,0
M_d8f3c16b0bf51376,4583,TOX27821,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1,c1ccc(C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1,1,-5.421850002725179,0.00439952265361465,0.042819059321396694,0.1476624857468643,0,0
M_4b79c8bf8462b9e4,4585,TOX27827,Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1,O=c1ncccn1C1CCCO1,0,-3.7202840746832564,0.023654016703659037,0.08639353720739563,0.1476624857468643,0,0
M_b5c1b2b5d40c9177,4608,TOX714,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,0,-5.326281941831384,0.004838588301708249,0.04457561949564035,0.1476624857468643,0,0
M_d550eeebdfd11ef5,4616,TOX12442,O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1,C1=NCCN1Cc1cccnc1,0,-6.8215191310263155,0.0010888767691758356,0.023597681625370244,0.1476624857468643,0,0
M_331058ec8f529438,4617,TOX25280,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,c1ccc(C(c2ccccc2)C2CCNCC2)cc1,0,0.5159904583593642,0.626209724415341,0.37873009543941333,0.1476624857468643,0,1
M_00f57b5a872a792a,4620,TOX25287,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,O=C(NS(=O)(=O)c1ccccc1)c1ccccc1,0,-1.716301659174859,0.15234814687548448,0.1858913661747099,0.1476624857468643,0,1
M_3f028e281aa5367e,4642,TOX4861,Cc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,1,-4.087530837626561,0.01650367467799596,0.07446521654529659,0.1476624857468643,0,0
M_b8c56039a77fb576,4654,TOX21280,CC1(C)CC(O)CC(C)(C)N1[O],C1CCNCC1,0,-0.31524770791161494,0.42183435243108836,0.2972129457353327,0.1476624857468643,0,1
M_bd05785ebc145bc8,4656,TOX26061,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,-7.207004625720009,0.0007408252980612068,0.019990559955454144,0.1476624857468643,0,0
M_03b9e2ff55c58bca,4660,TOX26067,CC12C=CC(=O)C=C1C(F)CC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,0,-5.472167362471534,0.004184530896257264,0.04192098037928047,0.1476624857468643,0,0
M_5ad89bb9c3bcab98,4674,TOX26397,Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1,c1ncc(C[n+]2ccsc2)cn1,0,-1.4426104272403575,0.1911414344111599,0.20480418418012686,0.1476624857468643,0,1
M_6bb5badfab6ba8d7,4681,TOX13371,OC1CCCC1,C1CCCC1,0,-2.1612106985306783,0.10328826293503769,0.15807149135044235,0.1476624857468643,0,0
M_bf18af6dd74499c1,4682,TOX2858,CC(=O)OCC(=O)C1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3C(=O)CC21C,O=C1CCC2C(=CCC3C4CCCC4CC(=O)C23)C1,0,-5.078509867460594,0.006190621888449704,0.04945496183907857,0.1476624857468643,0,0
M_0ff77a628bfd5ad3,4688,TOX6000,O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,O=C1c2ccccc2C(=O)c2ccccc21,1,-2.317413458115271,0.08969101752255683,0.1491400701769724,0.1476624857468643,0,0
M_cb53e161b51a8de4,4690,TOX9762,CCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,O=C(c1ccccc1)c1ccccc1,1,0.23011888311837403,0.557277185560846,0.3496228862095505,0.1476624857468643,0,1
M_0145231e8c616e4a,4698,TOX5617,Cc1c[nH]cn1,c1c[nH]cn1,0,-4.674876708587423,0.009240491901288877,0.05850184168648906,0.1476624857468643,0,0
M_4e44bcece80cabe3,4703,TOX25400,Cn1c([N+](=O)[O-])cnc1COC(N)=O,c1c[nH]cn1,0,-7.347607440388186,0.0006437170030706563,0.018814134397057872,0.1476624857468643,0,0
M_179c549ea12a244b,4707,TOX25873,CC1OC1P(=O)(O)O,C1CO1,0,-4.044709770796784,0.017213299935208353,0.07577392177200176,0.1476624857468643,0,0
M_a30743c350ab922a,4716,TOX25878,O=C(O)c1cc(=O)c2ccccc2o1,O=c1ccoc2ccccc12,0,-2.125776736676477,0.10661658756339241,0.16015702101817347,0.1476624857468643,0,0
M_db17f2bdc99764bf,4725,TOX28931,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)CCC1C3CCCC3CCC21,1,-2.139101512504282,0.1053540460524124,0.15937016671346194,0.1476624857468643,0,0
M_b8ca18aad99c66c4,4734,TOX4692,CC(C)(C)OCC1CO1,C1CO1,0,-5.239947678948233,0.0052725866325897455,0.04622134372294445,0.1476624857468643,0,0
M_29f7dad58bd0f763,4735,TOX4691,CCCCOCC1CO1,C1CO1,0,-4.136477789107454,0.015727720253631533,0.07299476764551954,0.1476624857468643,0,0
M_8325d34caa49fb71,4746,TOX4523,CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2=O,O=C1C=C2CCC3C4CCC(=O)C4CCC3C2CC1,0,-3.586374060661065,0.02695204841685813,0.09115777019872709,0.1476624857468643,0,0
M_e189e81421534052,4752,TOX21115,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,O=C1C=CC=CCCCCCCCCC=COC2Oc3ccc4cc(c(C=NN5CCN(C6CCCC6)CC5)cc4c3C2=O)N1,1,7.55985709553571,0.9994793215626663,0.9310973065073204,0.1476624857468643,1,1
M_5206a527988dbba9,4755,TOX17745,CC(C)(C)c1ccc(OC(=O)c2ccccc2O)cc1,O=C(Oc1ccccc1)c1ccccc1,1,1.3777636584899966,0.7986315938379657,0.47107081002097045,0.1476624857468643,0,1
M_745e4302f2d1020b,4760,TOX12327,CNC(=O)Oc1cccc2c1OC(C)(C)O2,c1ccc2c(c1)OCO2,0,-0.7592345559444311,0.3188124754644351,0.25809073845584607,0.1476624857468643,0,1
M_a439380fb3626183,4765,TOX452,C1C2OC2C2C1C1CC2C2OC12,C1C2OC2C2C1C1CC2C2OC12,0,-3.61412334370218,0.026233780442015794,0.09015148199760438,0.1476624857468643,0,0
M_0de407e41eb32f1e,4776,TOX24309,c1cnc2c(c1)ccc1cccnc12,c1cnc2c(c1)ccc1cccnc12,0,-2.023784466162374,0.11672823567363211,0.16628427886113248,0.1476624857468643,0,0
M_27c84350c67b80e8,4784,TOX12589,O=c1c(C(CC(O)c2ccc(-c3ccc(Br)cc3)cc2)c2ccccc2)c(O)oc2ccccc12,O=c1c(C(CCc2ccc(-c3ccccc3)cc2)c2ccccc2)coc2ccccc12,1,1.458832867542755,0.8113541000105967,0.4799648221999926,0.1476624857468643,0,1
M_cff874d49fb13243,4789,TOX4985,CC1(C)C(=O)N(Cl)C(=O)N1Cl,O=C1CNC(=O)N1,0,-2.505149039414999,0.07549800062144592,0.13896095864995842,0.1476624857468643,0,0
M_0bae08d08c5b000e,4794,TOX5588,Cc1ccc2oc(=O)ccc2c1,O=c1ccc2ccccc2o1,0,-3.1677909086984775,0.04039596203042488,0.10760475981427914,0.1476624857468643,0,0
M_e59e6c8153a13160,4809,TOX26721,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)COc2ccc(OC)cc2)C1OC,O=C(COc1ccccc1)OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1,0,0.25046365245054325,0.5622906182645686,0.3516606586865581,0.1476624857468643,0,1
M_07e4b0c3a40228e7,4813,TOX26729,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,-10.492693951706272,2.7737599300851982e-05,0.0047839988220226195,0.1476624857468643,0,0
M_54b0ffdfef540d7f,4835,TOX7,CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,O=C(NC1CCCCC1)NS(=O)(=O)c1ccccc1,0,-1.0602649462967975,0.2572588263714681,0.2335560346714104,0.1476624857468643,0,1
M_330c160a80e354ea,4840,TOX20767,O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O,O=C(Nc1ccccc1)c1ccccc1,1,6.206439587215984,0.9979876537737975,0.8816655219995543,0.1476624857468643,1,1
M_6f9838d1e31534fc,4851,TOX28549,Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)OCCO)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,c1ccc2c(c1)CCCO2,0,-4.911580212831484,0.007307061267522625,0.053023429096518186,0.1476624857468643,0,0
M_85a2bc9fd3ea4cf6,4856,TOX28890,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,0,-4.031384796863708,0.017440174704866997,0.07618545057885706,0.1476624857468643,0,0
M_0f4a3c71995b3fee,4861,TOX28760,COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F,c1ccc2ccccc2c1,0,-4.968350406746628,0.006906578292423186,0.051783376825410725,0.1476624857468643,0,0
M_14b9bbd032adfcfc,4889,TOX25118,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,c1ccc(-c2ncoc2-c2ccccc2)cc1,0,-1.9032437200260837,0.1297417895684038,0.17376613323483778,0.1476624857468643,0,0
M_57059bb82696c87c,4908,TOX3897,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,c1ccc(OCn2cncn2)cc1,0,-1.7133470062364924,0.15273009746329866,0.18608814627475537,0.1476624857468643,0,1
M_4c6163c7aff94eaf,4915,TOX847,Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O,O=C1c2ccccc2C(=O)c2ccccc21,1,-0.4018194668948212,0.4008752720145607,0.28932015825927,0.1476624857468643,0,1
M_5ee447ccf47cda95,4925,TOX6145,c1ccsc1,c1ccsc1,0,-3.8932830481429073,0.01997135022005958,0.08057280930710177,0.1476624857468643,0,0
M_7543525c34eeafad,4930;6965,TOX24475;TOX24384,CC1CCC(C(C)C)C(=O)C1,O=C1CCCCC1,0,-1.566971132665954,0.17264860950004457,0.19603845792381813,0.1476624857468643,0,1
M_9c8c758478f69c00,4947,TOX27358,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)N1CCCC1,0,1.085040630454122,0.7474466901136432,0.4391492337053483,0.1476624857468643,0,1
M_f6234f8ca1dc58af,4958,TOX26194,O=C1CCCCC1CN1CCCCC1,O=C1CCCCC1CN1CCCCC1,0,-2.999100660208026,0.0474665188861235,0.11494082416829128,0.1476624857468643,0,0
M_9d74139dbe23507b,4970,TOX2914,CC1=NS(=O)(=O)c2cc(Cl)ccc2N1,O=S1(=O)N=CNc2ccccc21,0,-1.8109273211465702,0.14052608793144455,0.1796740519036325,0.1476624857468643,0,0
M_e74b9ebbec02de41,4974,TOX26913,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CC1Cc3cc(OC)c(OC)cc31)CC2,O=C1Cc2ccccc2CCN1CCCNCC1Cc2ccccc21,0,-10.377609379155913,3.1120602439596195e-05,0.005031178716263569,0.1476624857468643,0,0
M_f01d5eea6944d14f,5009,TOX1793,Oc1cccc2ccccc12,c1ccc2ccccc2c1,1,0.8875727967683993,0.7083890291809963,0.4178800645544035,0.1476624857468643,0,1
M_bd8014e536457362,5010,TOX1060,O=NN1CCCCC1,C1CCNCC1,0,-5.384848290649064,0.004564604778897212,0.043491173551631436,0.1476624857468643,0,0
M_478e82ef4c753570,5039,TOX25585,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,-3.6917080116788936,0.024323027827069583,0.08739090841374596,0.1476624857468643,0,0
M_f2bc9382c1c5c3e7,5043,TOX25581,CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)O,O=C(NC1C(=O)N2CCSC12)C(NC(=O)N1CCNC1=O)c1ccccc1,0,-3.024849421570958,0.04631580054080469,0.11379355822388582,0.1476624857468643,0,0
M_2defa62b0afefe37,5045,TOX470,c1cc(OCC2CO2)cc(OCC2CO2)c1,c1cc(OCC2CO2)cc(OCC2CO2)c1,0,-4.122492377515415,0.01594569216265385,0.07341216148885364,0.1476624857468643,0,0
M_8bd58ec52a57ffd9,5047,TOX478,CC1(C)OC(=O)NC1=O,O=C1COC(=O)N1,0,-1.7502472498578403,0.1480160153123804,0.18364210201953415,0.1476624857468643,0,1
M_3a8207c0c0b4eb20,5061,TOX25324,O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1,O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1,0,-4.629964575551561,0.009660861945983128,0.05959958070452868,0.1476624857468643,0,0
M_9d613558627c91a5,5068,TOX26748,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,-6.015058101168732,0.002435759085650417,0.033311858405183394,0.1476624857468643,0,0
M_deeec9e3c3d26201,5073,TOX26216,Cc1nc(-c2ccc(Cl)cc2)oc1COC(C)(C)C(=O)O,c1ccc(-c2ncco2)cc1,0,-0.6165695134380984,0.35056206353838515,0.27028894238697815,0.1476624857468643,0,1
M_713bea2d4c7e336a,5084,TOX4304,CCCC(=NOCC)C1C(=O)CC(CC(C)SCC)CC1=O,O=C1CCCC(=O)C1,0,-4.7751005565500275,0.008366644276332727,0.05612021010187457,0.1476624857468643,0,0
M_1ac97e6f34676d55,5092,TOX27169,Cc1ccc(C=O)s1,c1ccsc1,0,-3.19479674051513,0.039362000856120745,0.10646928572180742,0.1476624857468643,0,0
M_96b05742fa3e5970,5096,TOX27161,CC(=O)CCc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,-4.830439736043642,0.007919786342567955,0.05484454809701486,0.1476624857468643,0,0
M_da633633b1fee40f,5100,TOX27165,Cc1ccc2c(c1)OCC(=O)CO2,O=C1COc2ccccc2OC1,0,-3.8089519405233974,0.021690495012121683,0.08336412851614489,0.1476624857468643,0,0
M_843e7f9c70a3dab6,5101,TOX27164,CCCC1CCCC(=O)O1,O=C1CCCCO1,0,-6.37258911302526,0.0017048206089152406,0.02860251546935961,0.1476624857468643,0,0
M_c135415625dda25c,5112,TOX20742,CC12C=CC(=O)C=C1CCC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,0,-4.8316140153614775,0.00791056528495631,0.054817777127915614,0.1476624857468643,0,0
M_32495104da87d119,5119,TOX28564,NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N,O=C(c1ccccc1)c1ccccc1,0,-4.417279345670395,0.0119231410933654,0.06506461381370787,0.1476624857468643,0,0
M_8d385535892e513a,5145,TOX1479,CC(=O)Nc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2,c1ccc2c(c1)Cc1ccccc1-2,0,-2.460338862192702,0.07868576807955395,0.14133635363461866,0.1476624857468643,0,0
M_3ce9392f8582e9f8,5161,TOX68,Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,O=C1c2ccccc2C(=O)c2ccccc21,1,2.4695497766281207,0.9219793849255714,0.590113027658921,0.1476624857468643,1,1
M_af7558d5b3695d49,5168,TOX28748,O=C(NN1CCCC1)NS(=O)(=O)c1ccc(Cl)cc1,O=C(NN1CCCC1)NS(=O)(=O)c1ccccc1,0,-4.639027188164808,0.009574539318020952,0.059376530376254365,0.1476624857468643,0,0
M_b1bea90d857c1bc7,5171,TOX28743,O=[N+]([O-])c1nccn1COC(CO)C(O)CO,c1c[nH]cn1,0,-2.173319399448822,0.10217213265775216,0.1573638864049891,0.1476624857468643,0,0
M_7dc99db37766ce4c,5180,TOX862,Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3,c1cc2c3c(c4ccc5ccccc5c4cc3c1)CC2,1,-2.331537472017936,0.08854450401787457,0.14835335181859705,0.1476624857468643,0,0
M_3ac8a1b4e22682a4,5190,TOX3307,CCC(CO)NC(=O)C1C=C2c3cccc4c3c(cn4C)CC2N(C)C1,C1=C2c3cccc4[nH]cc(c34)CC2NCC1,0,-3.2603858958117145,0.03695547290072315,0.10375541896752044,0.1476624857468643,0,0
M_aaba7b3e9baf33c4,5207,TOX314,Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1,c1ccc(Sc2ccccc2)cc1,1,0.4136399992003774,0.6019603603715046,0.3681954971523127,0.1476624857468643,0,1
M_4def7d156ba30caf,5208,TOX15423,Cc1ccc(C)c2ccccc12,c1ccc2ccccc2c1,0,-2.911122713523311,0.05160645856708464,0.11893697624870472,0.1476624857468643,0,0
M_3d220991db772cb9,5210,TOX312,Cc1nnc2n1-c1sc(CCc3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)=NC2C,c1ccc(CCc2cc3c(s2)-n2cnnc2CN=C3c2ccccc2)cc1,1,-2.0947281213194096,0.10961027682487391,0.16200269898196845,0.1476624857468643,0,0
M_b3d8a67962c5450c,5218,TOX26024,COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1,c1ccc(CN2CCc3sccc3C2)cc1,0,-6.628198998630802,0.0013207960345326267,0.02563857266455845,0.1476624857468643,0,0
M_4105b145dd5dfc3d,5221,TOX26023,NS(=O)(=O)Cc1noc2ccccc12,c1ccc2oncc2c1,0,-1.33890365544669,0.20769040983547116,0.21233406216965447,0.1476624857468643,0,1
M_03238bf224326da7,5222,TOX26022,CN=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1,N=C1C[NH+]=C(c2ccccc2)c2ccccc2N1,0,-2.797549810134971,0.05745672323978223,0.12427290834025224,0.1476624857468643,0,0
M_cfa6f1935a1d622d,5223,TOX26029,O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1,O=C1Nc2ccccc2C(C#CC2CC2)O1,1,1.563925753743253,0.8269159515683311,0.49151254430541136,0.1476624857468643,0,1
M_839ac2f3272db2c3,5226,TOX27374,COc1ccc(C(=O)Nc2nc3ccccc3c(NCc3ccccc3)c2C#N)cc1,O=C(Nc1cc(NCc2ccccc2)c2ccccc2n1)c1ccccc1,1,-1.4246926607035273,0.19392697636955866,0.20609083897831965,0.1476624857468643,0,1
M_0070559450891202,5228,TOX27372,CCC(NC(=O)c1cc(F)ccc1NS(=O)(=O)c1cccc2cccnc12)c1ccccc1,O=C(NCc1ccccc1)c1ccccc1NS(=O)(=O)c1cccc2cccnc12,1,-1.3181070781231647,0.21113339874369103,0.213868152175029,0.1476624857468643,0,1
M_c8e05db973e48ac0,5248,TOX26682,CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1,O=c1ncccn1C1CCCO1,0,-4.365923788914621,0.01254357497535734,0.06645245405907173,0.1476624857468643,0,0
M_609290a1b81a7a10,5250,TOX26687,COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2n1,c1ccc(C[SH+]c2nc3ncccc3[nH]2)nc1,0,-3.2792008002765365,0.03629165768751959,0.10298828584436903,0.1476624857468643,0,0
M_7220fbadbd9fa44b,5254,TOX26012,O=C(O)C1C(=CCO)OC2CC(=O)N21,C=C1CN2C(=O)CC2O1,0,-7.543319832808223,0.0005293560294255227,0.017288946888931213,0.1476624857468643,0,0
M_31da7fe6a50e150d,5259,TOX20687,CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1,O=C(NCCc1ccccc1)C1CCCCC1,0,-4.2403659060653975,0.014197839145618453,0.0699620767973463,0.1476624857468643,0,0
M_e25f5eabae8262c2,5260;7420,TOX20686;TOX25576,COc1ccc2cc(C(C)C(=O)O)ccc2c1,c1ccc2ccccc2c1,0,-2.6207120408575584,0.06781726586347085,0.13298923463812634,0.1476624857468643,0,0
M_f78b87e4b5125996,5261,TOX20685,Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],c1cc(N2CCCCC2)nc[nH+]1,0,-1.2183033529468643,0.22823516675395641,0.22134233558570957,0.1476624857468643,0,1
M_b880b91a4f9c0790,5262,TOX20684,CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,O=C1CCCC(CCC2CC=CC3=CCCCC32)O1,0,-5.590852199726843,0.0037179713335408504,0.03987348415841629,0.1476624857468643,0,0
M_c6f9296d8bce581d,5274,TOX22261,O=C(Nc1ccccc1)N(Cc1ccc(Cl)cc1)C1CCCC1,O=C(Nc1ccccc1)N(Cc1ccccc1)C1CCCC1,1,0.6016065548345342,0.6460237745849537,0.3876314878613886,0.1476624857468643,0,1
M_15151381c33deba7,5281,TOX27081,CC(C)(C)C1CCCCC1=O,O=C1CCCCC1,0,-1.704302175221767,0.15390421117571507,0.18669153137524858,0.1476624857468643,0,1
M_2fb9d9d06051c8f7,5290,TOX28970,CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,O=S(=O)(Nc1ccon1)c1ccccc1,0,-3.6008139657150284,0.02657592845364044,0.09063287270127908,0.1476624857468643,0,0
M_047c82a25c64b079,5299,TOX1267,Oc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,2.199146128896362,0.9001728067643977,0.5610640499610652,0.1476624857468643,1,1
M_b46eb44668868ce2,5300,TOX2798,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,O=C1CCS(=O)(=O)C(c2ccccc2)N1,0,-5.20127905072376,0.005479324555908021,0.046977061302419784,0.1476624857468643,0,0
M_f6af8c64a79bbba7,5303,TOX26232,CCc1ncnc2cc(OC)c(OC)cc12,c1ccc2ncncc2c1,0,-3.346737231688905,0.034002170329620995,0.10027587293712358,0.1476624857468643,0,0
M_deba909d1e64d4e8,5313,TOX25835,COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,O=C(NC1C(=O)N2CCSC12)c1ccccc1,0,-2.5292302916201574,0.07383426412778608,0.13769829214600157,0.1476624857468643,0,0
M_b55e6c542bea427b,5314,TOX25833,OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O,C1CCC(OC2CCOC2)OC1,0,-3.5719164823319307,0.02733381187575387,0.09168604858505552,0.1476624857468643,0,0
M_27014967685a8bd2,5320,TOX674,COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O,O=C1C=CC2(CC1)Oc1ccccc1C2=O,0,-2.451242987256539,0.07934769943336972,0.14182264931392988,0.1476624857468643,0,0
M_d0478c173535bbc3,5330,TOX410,c1ccc2c(c1)Oc1ccccc1O2,c1ccc2c(c1)Oc1ccccc1O2,0,-1.0034963173540676,0.2682545592398835,0.2380560334447966,0.1476624857468643,0,1
M_11c7a4d96467128b,5341,TOX5819,c1ccc(COCc2ccccc2)cc1,c1ccc(COCc2ccccc2)cc1,0,-2.7302218725620486,0.06121341137675761,0.1275322079879432,0.1476624857468643,0,0
M_a467e0fb5554f820,5348,TOX6549,O=C1OC(CO)C(O)C(O)C1O,O=C1CCCCO1,0,-8.071861717209716,0.000312104069402868,0.013751582973073271,0.1476624857468643,0,0
M_62083ad929c3dd2a,5356,TOX6544,O=c1[nH]nnc2ccccc12,O=c1[nH]nnc2ccccc12,0,-2.7367612541385977,0.06083869366711026,0.12721246839551437,0.1476624857468643,0,0
M_f2447e89b8c330ae,5357,TOX6547,Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1,c1ccc2ccccc2c1,0,-1.2918838239966783,0.21553412474820147,0.2158140272498824,0.1476624857468643,0,1
M_6b18de4f5ab2194f,5360,TOX14614,COc1nn(C(=O)NS(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C,O=C(NS(=O)(=O)c1ccccc1)n1nc[nH]c1=O,0,-5.479825806897679,0.004152738875849195,0.041785879228994204,0.1476624857468643,0,0
M_b337b0f5fa5bf9f8,5404,TOX4791,Clc1cccc2ccccc12,c1ccc2ccccc2c1,0,-1.1572622434895719,0.2391651056470033,0.2260049002190384,0.1476624857468643,0,1
M_21ee156068ec41f5,5434,TOX5776,O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,O=C1NC(=O)c2ccccc21,0,1.4313702728164772,0.8071147303601595,0.47695022595935666,0.1476624857468643,0,1
M_e84d53e9087a46f1,5441,TOX1455,O=C(O)c1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)O)cc1,O=c1c(N=Nc2ccccc2)c[nH]n1-c1ccccc1,0,-4.795250975729944,0.008201108927832117,0.05565250982451278,0.1476624857468643,0,0
M_96e48e9683c55e72,5443,TOX9202,COC(=O)c1ccc2cc(C(=O)OC)ccc2c1,c1ccc2ccccc2c1,0,-2.722226067304132,0.06167451626525621,0.12792409081059833,0.1476624857468643,0,0
M_2d0e15eed616c5b7,5446,TOX21818,CCC(C)C1CCCCC1=O,O=C1CCCCC1,0,-3.6518649065707782,0.025286697636175793,0.08879890310100787,0.1476624857468643,0,0
M_81f196619b369acb,5453,TOX28502,CC(=O)SCC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O,O=C(NCCc1ccccc1)C1CCCN1,0,-4.503299688184702,0.010951145255554604,0.06280026688019101,0.1476624857468643,0,0
M_540cd6c9ca939183,5465,TOX46,C=CCOCC1CO1,C1CO1,0,-5.686930635712001,0.003378528954508402,0.03828652324438695,0.1476624857468643,0,0
M_753c79178bfaca78,5470,TOX3324,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,O=c1ccc(-c2ccncc2)c[nH]1,0,-4.554864713544051,0.01040648896327618,0.06147836111836487,0.1476624857468643,0,0
M_172d951e60ab1251,5476,TOX886,COC(=O)C(c1ccccc1)C1CCCCN1,c1ccc(CC2CCCCN2)cc1,0,-4.740971826900605,0.008654601819204308,0.056920795369630496,0.1476624857468643,0,0
M_91936626fc361d7e,5486,TOX1744,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,O=C1CC(=O)NC(=S)N1,0,-0.30644175246623817,0.4239835034856015,0.2980227210780983,0.1476624857468643,0,1
M_c1751d071441d33c,5488,TOX15152,CC1(C)C(=O)NC(=O)N1CO,O=C1CNC(=O)N1,0,-4.307805369589672,0.013284217380998881,0.06805619378192762,0.1476624857468643,0,0
M_96d0a3293f1c5893,5494,TOX331,CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,c1ccc(C2CC2)cc1,0,-2.887981207820488,0.05275090290500396,0.1200078926152281,0.1476624857468643,0,0
M_29913ada006a4ec6,5518,TOX26409,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,O=C(NCCCN1CCOCC1)c1ccccc1,0,-6.344005583401173,0.0017541668036402962,0.028953953704587424,0.1476624857468643,0,0
M_9656b5f600df3864,5519,TOX28543,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,-3.5951882582491614,0.02672185178761161,0.09083704553687223,0.1476624857468643,0,0
M_54a66eec8de96f43,5525,TOX26406,O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1,O=C(Nc1ccccc1)c1ccccc1,0,3.549028407523191,0.9720510422755709,0.6983172091090578,0.1476624857468643,1,1
M_725ddf320d3be568,5526,TOX26405,COc1ccccc1OC(=O)Oc1ccccc1OC,O=C(Oc1ccccc1)Oc1ccccc1,0,-3.7301354557321575,0.023427568420180282,0.08605209676843603,0.1476624857468643,0,0
M_e17101ab52b477a8,5529,TOX22244,O=C(Nc1ccc(O)cc1)c1ccccc1O,O=C(Nc1ccccc1)c1ccccc1,1,2.147552835804426,0.8954398771179148,0.5554671657030483,0.1476624857468643,1,1
M_7274d0c747bf9f58,5537,TOX28895,CC(C)=CCCC(C)=CCCC(C)=CCC=C(C)C=Cc1c(C)c(O)c2ccccc2c1O,c1ccc2ccccc2c1,0,0.7701040596089257,0.6835434034895141,0.40536575168970285,0.1476624857468643,0,1
M_7ecfe4d784f85240,5539,TOX24642,CC(=O)OCCN(CCOC(C)=O)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2C#N)cc1,c1ccc(N=Nc2ccccc2)cc1,1,0.984251332340361,0.7279509586558375,0.4282602178791045,0.1476624857468643,0,1
M_274711b114d6c63d,5548,TOX1209,CCCc1cc(=O)[nH]c(=S)[nH]1,O=c1cc[nH]c(=S)[nH]1,0,0.00491442957439725,0.5012286049208673,0.3274447046416367,0.1476624857468643,0,1
M_5a0630b242bf5e78,5554,TOX4586,c1ccc2scnc2c1,c1ccc2scnc2c1,0,-2.4830030973180737,0.07705834931271925,0.14013070693404348,0.1476624857468643,0,0
M_ce4aa2d92f243071,5585,TOX19657,Nc1nc(F)nc2c1ncn2C1OC(CO)C(O)C1O,c1ncc2ncn(C3CCCO3)c2n1,0,-4.3815246638152345,0.012351801173659624,0.06602797107007642,0.1476624857468643,0,0
M_b3b5c2f67314c012,5607,TOX5231,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,O=C1c2ccccc2C(=O)c2ccccc21,1,2.2994311031813766,0.9088299122361354,0.5718974979582088,0.1476624857468643,1,1
M_400b7fb90567c853,5614,TOX6523,O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl,O=c1[nH]c(=O)[nH]c(=O)[nH]1,0,-3.9896254448797333,0.018170371964466678,0.07748846296132554,0.1476624857468643,0,0
M_62cef446fe85324f,5615,TOX6520,Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1,c1ccc2ccccc2c1,1,-1.2463960761088773,0.22332461871187184,0.21921976457824585,0.1476624857468643,0,1
M_de724bc37d2ddb99,5623,TOX25365,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,0,-2.7447825715381313,0.0603819881348149,0.1268212057361368,0.1476624857468643,0,0
M_2868380e6ef7c4b4,5644,TOX4345,COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1,O=C(Nc1ncncn1)NS(=O)(=O)c1ccccc1,0,-3.201108747449192,0.03912401998120437,0.10620542025302608,0.1476624857468643,0,0
M_ebcfec7ca31af9da,5659,TOX10606,CC1=CC(=O)NS(=O)(=O)O1,O=C1C=COS(=O)(=O)N1,0,-3.9497915414011837,0.018894825915708683,0.07875038841588024,0.1476624857468643,0,0
M_2958cd0bfc00237d,5676,TOX27127,CCC(C)(C)C1CCC(=O)CC1,O=C1CCCCC1,0,-2.316829385417645,0.089738716466492,0.14917267743729937,0.1476624857468643,0,0
M_78aee40e2c76ae4c,5698,TOX9195,CC1CCCNC1,C1CCNCC1,0,-2.769997135054366,0.058967172440553085,0.1255979874508166,0.1476624857468643,0,0
M_de9598d3da430106,5713,TOX20476,CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1,c1ccc(CCOc2ncnc3ccccc23)cc1,0,-1.1386089019685213,0.24257585981356014,0.2274435120653167,0.1476624857468643,0,1
M_1c24754cfcec13e3,5723,TOX28837,CC1C2Cc3ccc(O)cc3C1(C)CCN2C,c1ccc2c(c1)CC1CC2CCN1,0,-4.018146357027472,0.017668483991416208,0.07659633670325337,0.1476624857468643,0,0
M_17c01e381f9b1159,5731,TOX25170,COc1nc(C)nc(Cl)c1NC1=NCCN1,c1ncc(NC2=NCCN2)cn1,0,-3.0797707552109927,0.043949446772158146,0.11137979279662139,0.1476624857468643,0,0
M_19f74f10dd9b4e7f,5737,TOX25179,Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1,c1cncnc1,0,-5.832036812760381,0.0029235266888927246,0.036004208737832395,0.1476624857468643,0,0
M_758d2839b54a8953,5750,TOX2160,Oc1ccc(N=Nc2ccccc2)cc1,c1ccc(N=Nc2ccccc2)cc1,1,3.6454103191601206,0.9745537259363393,0.7071735374016639,0.1476624857468643,1,1
M_19e73e4152d6e87e,5764,TOX24774,O=C1CCCCCCCCCCCC(=O)OCCO1,O=C1CCCCCCCCCCCC(=O)OCCO1,0,-6.4021641587785485,0.0016552209886880017,0.028243245419662524,0.1476624857468643,0,0
M_28ed7f4abc3f3609,5776,TOX359,O=C1CCCCC1,O=C1CCCCC1,0,-2.007868268914272,0.1183792763257975,0.16725720189931564,0.1476624857468643,0,0
M_bbc17d2deae53e03,5777,TOX358,OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,C1CC2OCC1OC1CCC(CO1)OC1CCC(CO1)OC1CCC(CO1)OC1CCC(CO1)OC1CCC(CO1)OC1CCC(CO1)O2,0,-4.670143326665398,0.009283927328109887,0.058616634757254336,0.1476624857468643,0,0
M_cfeec150f78fc4b6,5807,TOX20643,Cc1cccc(C)c1N=C1NCCCS1,c1ccc(N=C2NCCCS2)cc1,0,-2.107694479263442,0.10835120489571475,0.16122983856306083,0.1476624857468643,0,0
M_a2c16af764a13265,5821,TOX26428,N#CC(=C1SCC(c2ccccc2Cl)S1)n1ccnc1,C(=C1SCC(c2ccccc2)S1)n1ccnc1,0,-1.5751300473942562,0.17148629221560346,0.19547340284433598,0.1476624857468643,0,1
M_e30637c113841800,5827,TOX7489,CO[Si](CCCOCC1CO1)(OC)OC,C1CO1,0,-5.184372360537189,0.005572228740899009,0.04731115428019131,0.1476624857468643,0,0
M_5ac4ac1f42fe186a,5833;6609,TOX27593;TOX27053,CC1=CCC(C(C)C)C=C1,C1=CCCC=C1,0,-2.597204374142759,0.0693185589332621,0.1341861236030811,0.1476624857468643,0,0
M_ccc5385b0e817125,5834,TOX1223,Cn1cc(C(=O)C2CCc3[nH]cnc3C2)c2ccccc21,O=C(c1c[nH]c2ccccc12)C1CCc2[nH]cnc2C1,0,-10.580767567936185,2.5399197791342693e-05,0.00460303027026084,0.1476624857468643,0,0
M_c8a59e96ed824346,5848,TOX1087,O=C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1O,O=C1CNc2ccccc2C(c2ccccc2)=N1,0,-0.22709237992427367,0.4434696401531974,0.30537632225757905,0.1476624857468643,0,1
M_aa54d07441d56d19,5852,TOX13105,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Br,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,-7.976261056148184,0.00034340346523632336,0.014333771198802964,0.1476624857468643,0,0
M_222de3fb2a065161,5855,TOX28642,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,c1ccc(CCCCN2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1,0,-6.148082335787331,0.0021330175078974455,0.03147806690329234,0.1476624857468643,0,0
M_6b10a0f0a94f5767,5856,TOX24340,COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12,O=S(=O)(Nc1ccccc1)c1nc2ccncn2n1,0,-6.152044129607534,0.002124601568538592,0.03142497715814169,0.1476624857468643,0,0
M_5af583a32b084330,5871,TOX3488,NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1,c1ccc(Oc2ccccc2N2CCCC2)cc1,0,-2.791113011042484,0.05780630557959691,0.12458139262211188,0.1476624857468643,0,0
M_f8784b08fba1d6f1,5875,TOX3487,CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,O=C1Nc2cccnc2N(C(=O)CN2CCNCC2)c2ccccc21,0,-1.7751661879970424,0.14490103879410088,0.18200441684838115,0.1476624857468643,0,0
M_e0acda5bc06510f0,5904,TOX25439,CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1,O=S1(=O)CCN(N=Cc2ccco2)CC1,0,-3.666423988902331,0.02493032517327377,0.08828204901129219,0.1476624857468643,0,0
M_d04738462de3508f,5910,TOX25346,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,O=S1(=O)CCCc2ccccc21,0,-2.9785672833370977,0.04840357793051255,0.1158629135682095,0.1476624857468643,0,0
M_198bc5cb20bf819e,5917,TOX14653,CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl,c1ccc(CCn2cncn2)cc1,1,0.7109545669913677,0.6706120499002594,0.39910954179597236,0.1476624857468643,0,1
M_e1a3c7eb049564cb,5928,TOX3624,CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc([S+](C)[O-])cc1,C1=Cc2ccccc2C1=Cc1ccccc1,0,-3.6247812440783482,0.025962888702661457,0.08976765550377555,0.1476624857468643,0,0
M_75c57875f8735376,5948,TOX21439,Cc1ccc2c(c1)C(=O)c1ccccc1C2=O,O=C1c2ccccc2C(=O)c2ccccc21,1,-0.42090009606738255,0.39630138512658036,0.28759737213628145,0.1476624857468643,0,1
M_b1628cb06f2523e8,5951,TOX27108,SC1CCCC1,C1CCCC1,0,-1.2406104857798717,0.2243297397215884,0.2196557001065787,0.1476624857468643,0,1
M_2f9baa4440191dfd,5957,TOX27453,C1CCN(CN2CCCCC2)CC1,C1CCN(CN2CCCCC2)CC1,0,-5.891679949546147,0.0027547227585784048,0.03510457658213448,0.1476624857468643,0,0
M_12626764a895b3c1,5959,TOX27450,Clc1ccc2[nH]nnc2c1,c1ccc2[nH]nnc2c1,0,-1.9629727650922943,0.12314568615033983,0.1700260784711302,0.1476624857468643,0,0
M_4641bbc6ec505900,5965,TOX26859,COc1cc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,O=C(C=Cc1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1,0,-2.953144797185227,0.049588089951966285,0.11701345721167959,0.1476624857468643,0,0
M_ca88cdee40de9c9e,5972,TOX26856,CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C2CCCN2C1=O,O=C1CCN2C(=O)C(Cc3ccccc3)NC(=O)C3CCCN3C(=O)CNC(=O)C(NC(=O)c3ccccn3)COC(=O)C(c3ccccc3)NC(=O)C2C1,0,-3.7449392260673675,0.023091255990632276,0.08554130911937499,0.1476624857468643,0,0
M_9ef90e4c7ec1c48b,5987,TOX28816,COc1cc(CC(C)N)cc2c1OCO2,c1ccc2c(c1)OCO2,0,-1.6361081930687893,0.1629953172802796,0.1912893315607866,0.1476624857468643,0,1
M_a97fdf16c3091fdd,5988,TOX28817,CC(Cc1ccc2c(c1)OCO2)NO,c1ccc2c(c1)OCO2,0,-1.711006240929268,0.15303324724060044,0.1862441554568374,0.1476624857468643,0,1
M_ff773757c5300dcd,5995,TOX28818,CCNC(C)Cc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,-0.5050830292227824,0.37634688372056174,0.2800700865236806,0.1476624857468643,0,1
M_ca7bc3529cfaf9ce,5996,TOX28819,CNC(C)Cc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,-3.410081992627389,0.031981858980757144,0.09778968520236223,0.1476624857468643,0,0
M_a514cf9bf89f1465,6018,TOX3819,Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O,O=c1ccn(C2C=CCO2)c(=O)[nH]1,0,-8.520733730708544,0.00019925343436186281,0.011315363820085704,0.1476624857468643,0,0
M_c4bfb1695aca1e08,6021,TOX3362,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,0,-4.1275651295229485,0.015866288589265243,0.07326051209648178,0.1476624857468643,0,0
M_be626b1ab104d2eb,6023,TOX3817,C(=NC1CCCCC1)=NC1CCCCC1,C(=NC1CCCCC1)=NC1CCCCC1,1,-0.7661896153729515,0.3173039447763611,0.2575053310081092,0.1476624857468643,0,1
M_6343fe546feb83ed,6026,TOX3364,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,-2.410503837705484,0.08237522524922324,0.1440178561943702,0.1476624857468643,0,0
M_83aadb3f462d0980,6028,TOX23908,CC(C=O)Cc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,-2.1553514510705343,0.10383220805672903,0.15841481927390524,0.1476624857468643,0,0
M_f5f4ff27805e4369,6030,TOX18824,OC1OCCOC1O,C1COCCO1,0,-3.976078007363157,0.01841364534870331,0.0779155491064743,0.1476624857468643,0,0
M_18bb8281230163bf,6048,TOX26190,Nc1ncnc(Nc2ccccc2)n1,c1ccc(Nc2ncncn2)cc1,0,0.13739867519460347,0.5342957317335426,0.34040609237242364,0.1476624857468643,0,1
M_96ca4035af4e678e,6053,TOX26197,CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1,S=C(Nc1ccccc1)Nc1ccccc1,1,1.5701786746194522,0.8278090782539951,0.49220002971957044,0.1476624857468643,0,1
M_2394eda79e1dce55,6063,TOX26446,C=C1C(CO)C(O)CC1n1cnc2c(=O)[nH]c(N)nc21,C=C1CCCC1n1cnc2c(=O)[nH]cnc21,0,-8.98439404182743,0.0001253351279229959,0.009246881409927573,0.1476624857468643,0,0
M_0e14f1ff30521fe2,6098,TOX27712,CC1(C)SC(C)(C)SC(C)(C)S1,C1SCSCS1,0,-1.374609160978117,0.20187618776308705,0.20971897603068573,0.1476624857468643,0,1
M_1b2804c70d5fe64f,6102,TOX28661,O=C(O)CSCC(=O)NC1CCSC1=O,O=C1CCCS1,0,-0.7577004089966293,0.3191457403871449,0.2582199843944665,0.1476624857468643,0,1
M_be9febb6b576234f,6103,TOX28660,CCCCCCCCCCCCCCCC(=O)OC1C(SC)OC(C(NC(=O)C2CC(CCC)CN2C)C(C)Cl)C(O)C1O,O=C(NCC1CCCCO1)C1CCCN1,0,-1.9294385241018919,0.1268127400345001,0.17211795270114286,0.1476624857468643,0,0
M_7af7a992bcfe916e,6112,TOX27904,C=CCn1cc[n+](C)c1,c1c[nH+]c[nH]1,0,-6.969979558724976,0.0009387899589907687,0.02213883779613248,0.1476624857468643,0,0
M_828104b67bac32fe,6127,TOX2556,Nc1nc(=O)c2ncn(COCCO)c2[nH]1,O=c1nc[nH]c2[nH]cnc12,0,-6.1001255168568935,0.002237568279657066,0.03212763009948708,0.1476624857468643,0,0
M_0c970bb89d6a60e5,6130,TOX2558,Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O,c1ncc2ncn(C3CCCO3)c2n1,0,-6.9327528488757,0.0009743619749367034,0.02249614738273728,0.1476624857468643,0,0
M_f5f1eb0a0cefd9fa,6143,TOX12569,Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C,c1cncnc1,0,-2.3467985722491718,0.08732057558818783,0.14750715222189117,0.1476624857468643,0,0
M_ef839de18b965159,6147,TOX25414,C=CC[N+]12CCC34c5ccccc5N5C=C6C7CC8C9(CC[N+]8(CC=C)CC7=CCO)c7ccccc7N(C=C(C(CC31)C(=CCO)C2)C54)C69,C=C1C[NH+]2CCC34c5ccccc5N5C=C6C7CC8[NH+](CCC89c8ccccc8N(C=C(C1CC23)C54)C69)CC7=C,0,-4.219242137164565,0.01449654714416534,0.07056912952149294,0.1476624857468643,0,0
M_171cc05affd407e2,6148,TOX25417,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,O=C1c2cc[nH]c2CCC1CN1CCOCC1,0,-8.683164669405738,0.00016938538253056184,0.010543276648296017,0.1476624857468643,0,0
M_ebc78f0795c71ec3,6152,TOX14676,CCOP(=S)(OCC)Oc1nc(Cl)n(C(C)C)n1,c1nc[nH]n1,0,-0.9303662919888107,0.2828504077127336,0.2439402848211597,0.1476624857468643,0,1
M_4fed4e2b5ccd5c41,6153,TOX14673,COC(=O)c1ccc(I)cc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,O=C(Nc1ncncn1)NS(=O)(=O)c1ccccc1,0,-0.5921837569182986,0.3561339560833697,0.27240993232902044,0.1476624857468643,0,1
M_2af22d07c5286861,6157,TOX1957,O=C(Oc1ccccc1)c1ccccc1O,O=C(Oc1ccccc1)c1ccccc1,0,-0.9852635571441493,0.27184862826356365,0.2395139126712699,0.1476624857468643,0,1
M_b6533a219393f112,6160,TOX1952,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,1,-2.3613015425874195,0.0861716478810123,0.14670669232372374,0.1476624857468643,0,0
M_f1fd61598411d4ea,6182,TOX5243,CCCCCCCCCCC1CO1,C1CO1,0,-3.2712465071895642,0.036570884140632594,0.10331198880059998,0.1476624857468643,0,0
M_4e66e0087b6f9522,6195,TOX26298,Oc1[nH]c(O)c2c1C1C=CC2C1,C1=CC2CC1c1c[nH]cc12,0,-1.2505429395996916,0.22260616753190599,0.21890768770419292,0.1476624857468643,0,1
M_25ef9bca067efdf8,6219,TOX9154,O=C1CCCC1,O=C1CCCC1,0,-2.091793276010261,0.10989703393002112,0.16217804480268164,0.1476624857468643,0,0
M_dd8d6c92c954c70a,6233,TOX22143,COC(=O)Cc1cccc2ccccc12,c1ccc2ccccc2c1,0,-3.346551449474725,0.03400827306477442,0.10028324654401301,0.1476624857468643,0,0
M_eea01f44a6dfd851,6242,TOX28874,NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1,O=c1[nH]nc2c3cc(-c4ccccc4)c(-c4ccc(C5CCC5)cc4)nc3ccn12,1,0.2899995979973746,0.5719960345146172,0.3556360972240642,0.1476624857468643,0,1
M_3b503cdb54d9d79d,6255,TOX1385,O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl,O=C1NC(=O)c2ccccc21,1,-1.2606920698985742,0.22085477924729563,0.2181452530288535,0.1476624857468643,0,1
M_fa2201ce778dd4c9,6258,TOX25646,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)CCC1C3CCCC3CCC21,1,0.5084978503819482,0.6244542695674394,0.3779548753208318,0.1476624857468643,0,1
M_4f0d4dc396d89e2a,6263,TOX17523,CCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1,c1cncnc1,0,0.9898487390689761,0.7290580444479711,0.4288632290459152,0.1476624857468643,0,1
M_fef6949a29879647,6265,TOX1168,CCCCCCCC[S+]([O-])C(C)Cc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,-0.054087455664766804,0.48648143158435103,0.3217545679109711,0.1476624857468643,0,1
M_daa04a326d407f10,6268,TOX1165,C1CCNCC1,C1CCNCC1,0,-4.486401257316159,0.011135696608576004,0.06323920935742286,0.1476624857468643,0,0
M_165ff3171701892a,6286,TOX18808,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,-4.448145519379554,0.01156493220361341,0.0642435040147381,0.1476624857468643,0,0
M_97b6c48f2869cc24,6293,TOX399,Nc1ccc(N=Nc2ccc(N)cc2)cc1,c1ccc(N=Nc2ccccc2)cc1,1,0.18381792034249722,0.5458255193798788,0.34500580145727583,0.1476624857468643,0,1
M_9616dceee5373672,6299,TOX971,O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2,c1ccc2c(c1)Cc1ccccc1-2,1,-0.10494994962416948,0.47378656881370085,0.31689140905408386,0.1476624857468643,0,1
M_f28cfb56cbf2376c,6302,TOX26545,O=c1c(-c2ccccc2)c1-c1ccccc1,O=c1c(-c2ccccc2)c1-c1ccccc1,1,-5.017847257181888,0.006575239937186089,0.05072461942783679,0.1476624857468643,0,0
M_ae6114fb4b69a4db,6304,TOX972,O=c1[nH]c(O)cn1N=Cc1ccc([N+](=O)[O-])o1,O=c1[nH]ccn1N=Cc1ccco1,1,0.8617302120610013,0.7030220184297473,0.4151172865331686,0.1476624857468643,0,1
M_e3f1cc27055df37e,6307,TOX26541,NC(=O)CCCCC1CCSS1,C1CSSC1,0,-2.5154662097906204,0.07478102867440736,0.1384188076103093,0.1476624857468643,0,0
M_fd20d1375a3676ce,6320,TOX26602,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,-6.778322665061978,0.0011368884248190555,0.02403949458328126,0.1476624857468643,0,0
M_ffa807475444f0d7,6328,TOX4242,CC(C)(C)C(O)C(Cc1ccc(Cl)cc1)n1cncn1,c1ccc(CCn2cncn2)cc1,0,-2.5613606282473906,0.07166696578771108,0.13602861138298505,0.1476624857468643,0,0
M_8fd114637cd28cac,6332,TOX25390,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,c1ccc(CC2CCCC2)cc1,0,-6.609708019975486,0.0013454128804319724,0.025842561431287228,0.1476624857468643,0,0
M_fe9953861bd4250f,6338,TOX26461,COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1,O=C(c1ccccc1)c1ccc(OCCN2CCCCC2)cc1,0,-5.855927505505492,0.0028547063542814343,0.03564121730882493,0.1476624857468643,0,0
M_6f51cd1f88a056f6,6375,TOX26895,N=C1NC(=O)N2CC12,N=C1NC(=O)N2CC12,0,0.5942124674975107,0.6443310965578417,0.38685967283752637,0.1476624857468643,0,1
M_0aa5e0d40e0e5847,6381,TOX28603,CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(OP(=O)(O)O)C(O)C2O)N(C)C1,O=C(NCC1CCCCO1)C1CCCN1,0,-3.6417550976486233,0.025537076433658185,0.08915941105094405,0.1476624857468643,0,0
M_aba07cebf5a3ac67,6404,TOX28952,Nc1ncnc(Nc2ccc(Cl)cc2)n1,c1ccc(Nc2ncncn2)cc1,0,0.7490769593202007,0.678977539976944,0.40313809064690626,0.1476624857468643,0,1
M_af4bad4640428512,6427,TOX12547,CCOc1nc(C(Cl)(Cl)Cl)ns1,c1ncsn1,0,-4.003030191899418,0.017932766672658498,0.0770679867985187,0.1476624857468643,0,0
M_36c5701f15b74992,6432,TOX25384,C[N+]1([O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,O=C(Cc1ccccc1)OC1CC2CCC(C1)[NH2+]2,0,-7.675964831560799,0.0004636277610453543,0.01632498958828498,0.1476624857468643,0,0
M_8f082f453671e413,6433,TOX25386,CC1CCCC(C)N1,C1CCNCC1,0,-3.0802677212497924,0.043928570038331435,0.11135815723143609,0.1476624857468643,0,0
M_de524d3432b37a39,6434,TOX16435,CCCCCCCCN1CCCC1=O,O=C1CCCN1,0,-5.673412074173314,0.0034243544555977857,0.03850609211589711,0.1476624857468643,0,0
M_d659260a56b713ce,6436,TOX25472,COc1ccc2cc(CCC(C)=O)ccc2c1,c1ccc2ccccc2c1,0,-5.001062960674528,0.006685788005701869,0.0510813259538202,0.1476624857468643,0,0
M_d75bac1024d88c90,6439,TOX25478,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2,O=C1CCc2ccccc2N1,0,-6.890439536539679,0.0010164323430921953,0.022909122757151377,0.1476624857468643,0,0
M_604222919e639010,6443,TOX497,Cc1ncc([N+](=O)[O-])n1C,c1c[nH]cn1,0,-3.6923795362238705,0.024307096686761617,0.08736735163832925,0.1476624857468643,0,0
M_26a5efe82d9377b2,6470,TOX3661,Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,-9.428273149052677,8.041148338801078e-05,0.007619148838329011,0.1476624857468643,0,0
M_3d489acbc0acf6e2,6483,TOX238,CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1,O=C(Oc1ccccc1)c1ccccc1,0,1.474950711022447,0.8138087037461702,0.4817347876261178,0.1476624857468643,0,1
M_85fe8ad0b21fc17b,6484,TOX239,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,O=C(OCOC(=O)c1cccc2ncn(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12)OC1CCCCC1,1,-0.5408580509624121,0.36798800032661516,0.2769079312101261,0.1476624857468643,0,1
M_ea5640862740f8cf,6486,TOX7585,c1cc(N(CC2CO2)CC2CO2)ccc1OCC1CO1,c1cc(N(CC2CO2)CC2CO2)ccc1OCC1CO1,0,-0.9641812402807401,0.27604182240364894,0.24120725009798943,0.1476624857468643,0,1
M_53c3af7e6a3e6e8e,6487,TOX21389,CC(=O)c1ccc2ccccc2c1,c1ccc2ccccc2c1,0,0.7801207717148477,0.6857061424241887,0.40642832386015837,0.1476624857468643,0,1
M_e09df78773d47ba5,6499,TOX15272,CC(C)c1ccc2cc(C(C)C)ccc2c1,c1ccc2ccccc2c1,0,-1.4991556371195123,0.18255149130470222,0.20078289731433066,0.1476624857468643,0,1
M_7f2ea77efd3ee6b1,6503,TOX5903,O=c1[nH]ncc2ccccc12,O=c1[nH]ncc2ccccc12,0,0.31639800856169265,0.578446169292009,0.3583016940098323,0.1476624857468643,0,1
M_53ea7fa12e9c3724,6515,TOX26812,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1c(F)c(F)cc(F)c1F,O=C(OCc1ccccc1)C1CC1,1,-4.132470955956637,0.0157898679777233,0.07311412739390269,0.1476624857468643,0,0
M_209775b5ce424948,6516,TOX26813,N=C(NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1,N=C(NN=Cc1ccccc1)NN=Cc1ccccc1,0,-3.918131706980001,0.01949075723389461,0.07976673744976885,0.1476624857468643,0,0
M_3da60ba780d7b1a3,6551,TOX9287,C[N+]1([O-])CCOCC1,C1COCC[NH2+]1,0,-6.185444569269042,0.002054954365293989,0.03098082810131529,0.1476624857468643,0,0
M_edbc73372d2cd7f9,6559,TOX4467,Nc1nc2ccccc2s1,c1ccc2scnc2c1,0,-0.8855223109606327,0.2920347288227132,0.24759694642533228,0.1476624857468643,0,1
M_f0eb85ab90ea74ca,6575,TOX23941,O=CN1CCCCC1,C1CCNCC1,0,-3.7966587818436572,0.02195289564773598,0.0837782940291973,0.1476624857468643,0,0
M_d17ae2b6d371ee0a,6579,TOX28145,Cc1ccc2oc(CN(Cc3ccccc3)C(=O)Nc3c(F)cc(F)cc3F)c(-c3ccc(Cl)cc3)c2c1,O=C(Nc1ccccc1)N(Cc1ccccc1)Cc1oc2ccccc2c1-c1ccccc1,1,-2.7839885107865108,0.058195564287206875,0.12492360060305116,0.1476624857468643,0,0
M_dc8165373cb94496,6583,TOX28148,Cc1oc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2c1C(C)(C)O,O=C(Nc1cccc2ccoc12)c1ccccc1,1,-0.7362953825640095,0.3238147721985644,0.2600276713572464,0.1476624857468643,0,1
M_b5a755ff9eabbc69,6593,TOX3276,CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,0,-1.830985734759949,0.1381208859853765,0.17837718432093266,0.1476624857468643,0,0
M_78d4812342a7f885,6603,TOX4880,C1CCC2OC2C1,C1CCC2OC2C1,0,-1.9993977633132185,0.11926616751329937,0.16777683784234124,0.1476624857468643,0,0
M_8c2e3ed84f9272bb,6605,TOX4886,C1CCCC1,C1CCCC1,0,-3.5264395561482025,0.028569235124916287,0.09336575613473652,0.1476624857468643,0,0
M_67203b0018d396a2,6615,TOX26665,COC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1,O=C(OCCNCCC(c1ccccc1)c1ccccc1)C1C=NC=CC1c1ccccc1,1,1.7842612791679535,0.8562222504186878,0.5157380326155566,0.1476624857468643,1,1
M_cc9fa9ac8bfbf8e1,6620,TOX26660,Nc1nc(=O)c2c(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1,O=c1nc[nH]c2[nH]cc(CCc3ccccc3)c12,0,-5.127006383092896,0.0058992907720687646,0.04846166691488841,0.1476624857468643,0,0
M_6fa65d7c25e5a8a0,6624,TOX4261,COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O,O=C1NC(=O)c2ccccc21,0,-1.3120932096216307,0.21213678521176352,0.21431327502874364,0.1476624857468643,0,1
M_fe103d0e228ee718,6628,TOX26481,COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2,c1cc(-c2ccc3ccccc3c2)cc(C23CC4CC(CC(C4)C2)C3)c1,0,2.362682813325751,0.9139370596402643,0.5786957641811016,0.1476624857468643,1,1
M_f835cb3574352803,6632,TOX26485,CC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F,c1ccc(C(Cc2ccncn2)Cn2cncn2)cc1,0,-2.4218184546007113,0.08152398987126723,0.14340535487647732,0.1476624857468643,0,0
M_18b1a4c2e55c3012,6643,TOX27287,COCc1nnc(-c2ccc[n+]([O-])c2)n1-c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12,O=c1[nH]c2cccc(-n3cnnc3-c3ccc[nH+]c3)c2[nH]c1=O,0,-2.958732117157031,0.049325426228875396,0.11675974554551642,0.1476624857468643,0,0
M_5c2d4306fe1e3da2,6683,TOX9616,c1c[nH]cn1,c1c[nH]cn1,0,-2.6153408513489564,0.0681576114126161,0.1332619087212516,0.1476624857468643,0,0
M_2cc00a666d40a304,6691,TOX2731,NC(=O)N1c2ccccc2C=Cc2ccccc21,C1=Cc2ccccc2Nc2ccccc21,0,-2.3373593310862337,0.08807577864694333,0.14803006860602738,0.1476624857468643,0,0
M_d92cd1c8285e32b7,6713,TOX923,Cc1cccc(C)c1NC(=O)CN1CCCC1=O,O=C(CN1CCCC1=O)Nc1ccccc1,0,-4.48146866396393,0.011190143993954337,0.06336787360917222,0.1476624857468643,0,0
M_b2a989a03b5c3751,6714,TOX920,Nc1cccc2ccccc12,c1ccc2ccccc2c1,0,0.9883094633966101,0.7287538804281037,0.42869738104415434,0.1476624857468643,0,1
M_62f67169d942b64a,6715,TOX921,Nc1ccc2ccccc2c1,c1ccc2ccccc2c1,0,0.9242774677698478,0.7159128669577792,0.4218129209316177,0.1476624857468643,0,1
M_6f2631351ee8e604,6724,TOX28622,CCOc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,O=S(=O)(Nc1cccnn1)c1ccccc1,0,-1.0384448613005706,0.26145017041542173,0.23527866692632649,0.1476624857468643,0,1
M_7ae642f9310a8d9e,6727,TOX2984,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,O=c1cc[nH]c2nc(N3CCNCC3)ccc12,0,-7.228197371786832,0.0007253016384626199,0.01980873393645846,0.1476624857468643,0,0
M_2b1475fd47934097,6735,TOX25904,COc1ccc2cc(C(C)CO)ccc2c1,c1ccc2ccccc2c1,0,-3.5351209968594444,0.02832928236757807,0.09304298629345713,0.1476624857468643,0,0
M_a748bde1fc39a376,6753,TOX3640,CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12,c1ccc2ccccc2c1,0,1.6201497962350935,0.8348157875048292,0.49769501109369557,0.1476624857468643,0,1
M_d61f6e0809e79472,6761,TOX24644,CC(C)N1C(=O)c2ccccc2C1=O,O=C1NC(=O)c2ccccc21,0,-0.7144336897629602,0.32861989802841357,0.26188237595270697,0.1476624857468643,0,1
M_ff0ff87b01d5e6ad,6775,TOX24643,C[N+](C)(C)CC1CO1,C1CO1,0,-4.204991715340037,0.014701549195469857,0.07098140232801188,0.1476624857468643,0,0
M_a27c2efb7f19d1ba,6776,TOX21368,CCC1(C)NC(=O)NC1=O,O=C1CNC(=O)N1,0,-2.719244284043812,0.06184730005837019,0.128070493982941,0.1476624857468643,0,0
M_92b349928b9f40fc,6781,TOX29280,O=c1[nH]c2ccccc2o1,O=c1[nH]c2ccccc2o1,0,-0.12888383028855177,0.4678235704361776,0.3146166850370603,0.1476624857468643,0,1
M_043b13330b05128e,6790,TOX5926,CC(=O)C=Cc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,-2.9667952242814106,0.04894869856221242,0.11639445380338768,0.1476624857468643,0,0
M_071faf6498d43d64,6791,TOX5924,O=Cc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,-2.4422058294804336,0.08001039336979036,0.1423071881768215,0.1476624857468643,0,0
M_90bee4d5278927d1,6792,TOX5925,CC(=O)OCc1ccc2c(c1)OCO2,c1ccc2c(c1)OCO2,0,-4.5928729261531895,0.01002226905611613,0.06052068827731404,0.1476624857468643,0,0
M_67dd06261252d785,6804,TOX26839,CC(C)c1ncc([N+](=O)[O-])n1C,c1c[nH]cn1,0,-4.9791060087833054,0.006833196823206478,0.05155154788132832,0.1476624857468643,0,0
M_0095811986edbc17,6806,TOX26341,CN=C(NC#N)NCCSCc1csc(=NC(=N)N)[nH]1,N=c1[nH]ccs1,0,-3.1846187736632623,0.03974866607613022,0.10689597905274978,0.1476624857468643,0,0
M_c24a78274cfc6cc4,6837,TOX5706,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,-1.0700866717922413,0.2553866019436495,0.23278350567599396,0.1476624857468643,0,1
M_21454a3efb52eb34,6846,TOX7185,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O1,O1[SiH2]O[SiH2]O[SiH2]1,0,-4.497440117364377,0.011014793752645918,0.06295214833671625,0.1476624857468643,0,0
M_56e93df2e7e75a83,6852,TOX3871,Cc1ccc(N=CN(C)C=Nc2ccc(C)cc2C)c(C)c1,C(=Nc1ccccc1)NC=Nc1ccccc1,1,-4.66640985958408,0.009318329760551735,0.0587073270557725,0.1476624857468643,0,0
M_12bc0626435b73cf,6855,TOX2690,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,O=C(CCCN1CCC(c2ccccc2)CC1)c1ccccc1,0,-1.4293384849136328,0.19320177687168452,0.20575665380661318,0.1476624857468643,0,1
M_cdd53d5a6a464fa4,6875,TOX2474,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,0,-6.206113209910835,0.002013001795208696,0.03070903270422358,0.1476624857468643,0,0
M_16fe773e9847c438,6880,TOX3255,COc1ccccc1OCC1CNC(=O)O1,O=C1NCC(COc2ccccc2)O1,0,-4.099187327412672,0.016315537104839156,0.07411258409638673,0.1476624857468643,0,0
M_5547d0872d28a0a1,6881,TOX3252,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,O=C(OC1CCC[NH2+]C1)C(c1ccccc1)c1ccccc1,0,-1.0832680698443062,0.25288806313284296,0.23174952163846893,0.1476624857468643,0,1
M_565bb503b3acd8a9,6886,TOX17023,Nc1nc(N)c(N)c(N)n1,c1cncnc1,1,-3.3861363805908073,0.032731557691773994,0.09872298785553246,0.1476624857468643,0,0
M_3078e885445b0b44,6915,TOX26212,CC(C)CCCC(C)C1CC(=O)C2=C3CCC4CC(O)CCC4(C)C3CCC21C,O=C1CCC2CCC3C(=C12)CCC1CCCCC13,0,-0.8324171293774842,0.3031342235840017,0.2519745563515027,0.1476624857468643,0,1
M_af8adebdd3a08b41,6936,TOX5558,COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-],O=C(Nc1ccccc1)c1ccccc1,1,2.0247092110339207,0.8833670742826253,0.5420867864888029,0.1476624857468643,1,1
M_2f708a4f4e1f7866,6937,TOX21646,Cc1[nH]n(-c2cc(S(=O)(=O)O)ccc2Cl)c(=O)c1N=Nc1ccccc1,O=c1c(N=Nc2ccccc2)c[nH]n1-c1ccccc1,0,-4.305893159384085,0.013309305490419312,0.06810956494366335,0.1476624857468643,0,0
M_0ea0f34a56e6c6d3,6943,TOX27776,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,-4.333133524635516,0.012956282519047553,0.0673529155060139,0.1476624857468643,0,0
M_65534d407976f4dc,6944,TOX27775,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)c2cc3ccccc3cc21,1,8.997862130582165,0.999876341372992,0.9621758582975455,0.1476624857468643,1,1
M_33083127c1f38268,6946,TOX6115,c1ccc2c(c1)CCNC2,c1ccc2c(c1)CCNC2,0,-3.5123281787242058,0.02896348488036085,0.09389255063557252,0.1476624857468643,0,0
M_f8df6252db84f787,6952,TOX9325,CCCCCC1C(=O)CCC1CC(=O)OC,O=C1CCCC1,0,-4.770912262687579,0.008401464705567435,0.05621788526801814,0.1476624857468643,0,0
M_3eef38a1923366ef,6961,TOX25618,CCCCN1CC(O)C(O)C(O)C1CO,C1CCNCC1,0,-5.009320395146977,0.006631172442061088,0.0509055400540009,0.1476624857468643,0,0
M_2e9e6fdfd535870b,6967,TOX14528,CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nn12,O=S(=O)(Nc1ccccc1)c1nc2ccncn2n1,0,-2.579869225680583,0.07044529387442788,0.13507456062897902,0.1476624857468643,0,0
M_debd7abf26c40eab,6970,TOX24383,c1ccc(Sc2ccccc2)cc1,c1ccc(Sc2ccccc2)cc1,0,-1.1236497750175087,0.2453349155066231,0.2286018731326774,0.1476624857468643,0,1
M_c4f798acef36b19a,6973,TOX902,CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23,O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23,0,0.010352940463449034,0.5025882119981285,0.32797178996950754,0.1476624857468643,0,1
M_3a5dfbc3a4eab0e2,6979,TOX25927,CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1,c1ccc(C2CCC2)cc1,0,-4.017562841041758,0.017678614525907892,0.07661449417562124,0.1476624857468643,0,0
M_3a6db25d503b2114,6986,TOX24696,O=C(CCN1CC1)OCC(CO)(COC(=O)CCN1CC1)COC(=O)CCN1CC1,O=C(CCN1CC1)OCC(COC(=O)CCN1CC1)COC(=O)CCN1CC1,0,-7.9729883166348365,0.000344528788561049,0.014354125739987105,0.1476624857468643,0,0
M_f5d41f153e3e2395,6991,TOX1660,ClC1=C(Cl)C1(Cl)Cl,C1=CC1,0,-1.124446757401973,0.24518738759995784,0.22854005418594545,0.1476624857468643,0,1
M_6c433ed83e039e48,7008,TOX7790,O=C1c2ccccc2C(=O)N1CCl,O=C1NC(=O)c2ccccc21,0,-1.937844455867753,0.125884856764025,0.17159168149766726,0.1476624857468643,0,0
M_9eeb33ff8973aba6,7027,TOX29110,CCCCCCCCCCCCCCCCn1cc[n+](C)c1,c1c[nH+]c[nH]1,1,-4.697207939143191,0.00903827172391179,0.05796310750143701,0.1476624857468643,0,0
M_84db1abb31c8f394,7031,TOX12493,CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1,c1ccc(OCn2cncn2)cc1,0,-1.612545400400113,0.16623551805914955,0.19289795555843534,0.1476624857468643,0,1
M_6e97acc30a6c0e52,7035,TOX5494,CCCCCCCCCCCCOCC1CO1,C1CO1,0,-2.5173286056292916,0.07465227369362942,0.13832113102042767,0.1476624857468643,0,0
M_d9fdab810753d757,7046,TOX1114,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,1,-0.5804197939631073,0.35883600480112193,0.27343683674500147,0.1476624857468643,0,1
M_8c001a96b959321e,7052,TOX26363,COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(OC)C(C)O5)C(OC(=O)O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(OC(C)=O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1,O=C1c2cc3ccc(OC4CC(OC5CCCCO5)CCO4)cc3cc2CCC1OC1CC(OC2CC(OC3CCCCO3)CCO2)CCO1,1,5.592279734605551,0.9962873127225182,0.8504490664181777,0.1476624857468643,1,1
M_0504a157d5dd07ee,7069,TOX25229,CN1C(C)(C)CCCC1(C)C,C1CCNCC1,0,-3.2854194854600993,0.03607478790372075,0.10273583974345957,0.1476624857468643,0,0
M_363803e169c8d621,7071,TOX9136,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccccc1,c1ccc(CNc2ccccc2)cc1,0,-2.969652356889445,0.048815862535918395,0.11626525230172137,0.1476624857468643,0,0
M_c80b42becb0dcc28,7078,TOX1498,Brc1nc2ccccc2s1,c1ccc2scnc2c1,0,0.31191574779229514,0.577352804428351,0.3578484717304253,0.1476624857468643,0,1
M_53b4a7a395eddc6d,7086,TOX28988,Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1,O=C(CCCN1CCC(c2ccccc2)CC1)c1ccccc1,0,-3.8405182457568197,0.021030674528241075,0.08230915058869234,0.1476624857468643,0,0
M_b24e031ecf2cbd97,7104,TOX2679,O=C(O)CCCCC1SCC2NC(=O)NC21,O=C1NC2CSCC2N1,0,-6.121706529778917,0.0021899012393486465,0.03183373222825055,0.1476624857468643,0,0
M_4324e925570ad7d1,7115,TOX28185,O=C(Oc1ccccc1)c1ccccc1,O=C(Oc1ccccc1)c1ccccc1,0,0.6723641685642763,0.6620323337997247,0.3950453993347009,0.1476624857468643,0,1
M_0c1e063f4db07238,7131,TOX3231,CCN(CC)C(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,C1=C2c3cccc4[nH]cc(c34)CC2NCC1,1,-2.163496443668601,0.1030767495714117,0.1579377200080677,0.1476624857468643,0,0
M_250c05e9e8385a8e,7154,TOX29324,CC(=O)C1CCCCC1=O,O=C1CCCCC1,0,-0.8840770973000782,0.29233361717171646,0.24771540142948026,0.1476624857468643,0,1
M_a328bdd5ee01ae91,7180,TOX26119,CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12,c1ccc2ccccc2c1,0,1.222413552388745,0.7724880108913762,0.45408349517331065,0.1476624857468643,0,1
M_779343e49ed5e0e9,7186,TOX26114,Nc1ccc(C(=O)Nc2ccccc2N)cc1,O=C(Nc1ccccc1)c1ccccc1,1,2.465343190752872,0.9216762532669125,0.5896653584554944,0.1476624857468643,1,1
M_8a8babb228839613,7199,TOX21668,c1ccc(CCc2ccccc2)cc1,c1ccc(CCc2ccccc2)cc1,0,-3.736440933389827,0.023283739862188246,0.08583419634315857,0.1476624857468643,0,0
M_5825351811f8e52e,7219,TOX6171,Cc1cccc2[nH]nnc12,c1ccc2[nH]nnc2c1,0,-7.567684479360767,0.0005166208935623185,0.01710778573690972,0.1476624857468643,0,0
M_cd43e60b007952d6,7223,TOX6175,C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O,O=c1[nH]c(=O)[nH]c(=O)[nH]1,0,-5.402016126045038,0.00448725787577754,0.04317808677803307,0.1476624857468643,0,0
M_e11eec1df93433f0,7232,TOX28965,Nc1c[n+](N2CCOCC2)no1,c1c[n+](N2CCOCC2)no1,0,-4.4797676381005695,0.011208981375326381,0.06341230059393876,0.1476624857468643,0,0
M_dbea805364da93a2,7236,TOX25637,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,-4.621285260470712,0.009744255936020149,0.05981393276001396,0.1476624857468643,0,0
M_bd20844e41e09ea3,7237,TOX28969,CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(c4cccnc4)=CCC32)C1,C1=C2CCCCC2C2CCC3C(c4cccnc4)=CCC3C2C1,0,-0.8432856386162388,0.3008432420955578,0.25107447169492164,0.1476624857468643,0,1
M_87cb800ac3b21fb2,7240,TOX25632,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,c1ccc(CC2CCCCC2)cc1,0,1.2521304594895701,0.7776684360261993,0.4573259651304956,0.1476624857468643,0,1
M_24906252cfc402ef,7243,TOX20222,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2OCC(F)(F)F)n1,O=C(Nc1ncccn1)NS(=O)(=O)c1ccccn1,0,-0.10832948007067911,0.4729440838628815,0.3165696771504787,0.1476624857468643,0,1
M_1c9dbf03535fc089,7251,TOX25944,O=C1C=C2C=CC3CC2(O1)C1CCCCN31,O=C1C=C2C=CC3CC2(O1)C1CCCCN31,0,0.3005681324652718,0.574581395637569,0.3567021984567708,0.1476624857468643,0,1
M_8bc2ba11aa56de2a,7261,TOX7222,CC1=CCC(=C(C)C)CC1,C=C1CC=CCC1,0,-2.4577256276812163,0.07887542143225386,0.14147592304260503,0.1476624857468643,0,0
M_dae2ac91e4d331d4,7268,TOX3422,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,-7.13380990636427,0.0007970387480990558,0.02063120487539741,0.1476624857468643,0,0
M_27c66814660a96a3,7280,TOX784,CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,O=C1CCCC(CCC2CC=CC3=CCCCC32)O1,1,-6.4639098818797756,0.0015562637571210197,0.0275072436136399,0.1476624857468643,0,0
M_69923c7ef7926132,7285,TOX24543,O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1,c1ccc2ccccc2c1,0,-1.9032735323531706,0.1297384235297652,0.1737642503750123,0.1476624857468643,0,0
M_0ad67759b1800078,7287,TOX3685,Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,O=C(c1ccccc1)c1ccccc1,1,-0.26636992495414225,0.43379848928827425,0.3017236023391968,0.1476624857468643,0,1
M_b97dcc3526d02268,7330,TOX26131,O=C(O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1,c1ccc(CCc2ccccc2)cc1,0,1.3937059326737566,0.8011832151871118,0.4728185474303814,0.1476624857468643,0,1
M_1a6a6ceb772d9cc2,7335,TOX26561,NCc1ccccc1Sc1ccccc1CO,c1ccc(Sc2ccccc2)cc1,0,0.14774864196128457,0.5368701130405592,0.3414291113472277,0.1476624857468643,0,1
M_846b21625c517d10,7344,TOX26130,CNc1c2c(nn1C)CCCC2,c1[nH]nc2c1CCCC2,0,-10.12556002836849,4.0041262604609666e-05,0.005617807782430869,0.1476624857468643,0,0
M_2586129b88c76a83,7353,TOX26300,Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O,O=C(Nc1ccccc1)c1ccccc1,0,-3.6884407595765256,0.02440068497518024,0.08750560409958331,0.1476624857468643,0,0
M_191f8a9389a845d0,7357,TOX28567,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,-2.467946655846034,0.0781360110396084,0.1409306862114005,0.1476624857468643,0,0
M_a4775cc072c669d7,7362,TOX4154,CC(C)NC(=O)n1cc(O)n(-c2cc(Cl)cc(Cl)c2)c1=O,O=c1[nH]ccn1-c1ccccc1,0,-1.6334433449809707,0.163359203337479,0.19147074496190844,0.1476624857468643,0,1
M_f03154b3120bf450,7367,TOX1305,O=c1[nH]c(=O)n(C2CCCO2)cc1F,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,-5.4141378799137785,0.004433432478073387,0.042958321968998216,0.1476624857468643,0,0
M_8c8e3d497c7a204a,7372,TOX4484,COc1cccc2sc(N)nc12,c1ccc2scnc2c1,1,-2.1981561166733457,0.09991619269364012,0.15592054821165752,0.1476624857468643,0,0
M_6b51d3cf968347d9,7373,TOX4485,COc1ccc2nc(N)sc2c1,c1ccc2scnc2c1,0,-1.2992641239772893,0.21428888973674415,0.21526508368376066,0.1476624857468643,0,1
M_1ad8eb447a3db83c,7384,TOX24950,O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O,O=C(c1ccccc1)c1ccccc1,1,-0.5622125193374945,0.36303568015296817,0.275030944435952,0.1476624857468643,0,1
M_cbf1d882151e954b,7390,TOX2658,NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O,O=S1(=O)NC(CSCc2ccccc2)=Nc2ccccc21,0,0.3078445665501759,0.576359057277505,0.3574370357212675,0.1476624857468643,0,1
M_f9ec790de6d32179,7401,TOX25796,CCCN1CCCC(c2cccc(O)c2)C1,c1ccc(C2CCCNC2)cc1,0,-3.709990558479645,0.02389290960509393,0.08675161171745246,0.1476624857468643,0,0
M_05c3665ea1a32749,7410,TOX14286,Cn1sc(Cl)cc1=O,O=c1ccs[nH]1,0,-2.454895532673005,0.07908128462277421,0.14162720450193178,0.1476624857468643,0,0
M_3e0788f98b75042b,7425,TOX25570,CCOc1ccc2ccccc2c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,O=C(NC1C(=O)N2CCSC12)c1cccc2ccccc12,0,-2.393699651434736,0.08365439298516511,0.1449315417068839,0.1476624857468643,0,0
M_f1d70d9736714e7c,7428,TOX18887,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,O=C1OC2(c3ccccc3Oc3ccccc32)c2ccccc21,1,4.224282562396594,0.9855752864339024,0.7570075652805237,0.1476624857468643,1,1
M_808e1f6f4dda57ca,7435,TOX3744,Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O,O=C(Nc1ccccc1)c1ccccc1,0,-2.7398005902281466,0.060665265684283175,0.12706409490687348,0.1476624857468643,0,0
M_b8368503752c18e4,7438,TOX3747,Nc1ccn(C2CCC(CO)O2)c(=O)n1,O=c1ncccn1C1CCCO1,0,-1.1539662358441722,0.2397653797190738,0.22625863067977972,0.1476624857468643,0,1
M_09712479d45ec57b,7444,TOX26677,CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1,O=C(OCC[NH+]1CCCCC1)C(c1ccccc1)c1ccccc1,0,-4.6996447350435275,0.009016472454009208,0.05790460306669812,0.1476624857468643,0,0
M_7da0c6eec46ac4c4,7456,TOX7441,CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1,O=C(c1ccccc1)c1ccccc1,0,0.3454332467032879,0.5855097168374015,0.36124368811320307,0.1476624857468643,0,1
M_dfd3223c4c1bad14,7461,TOX26179,COc1nccnc1NS(=O)(=O)c1ccc(N)cc1,O=S(=O)(Nc1cnccn1)c1ccccc1,0,-4.493599813109345,0.011056706639117581,0.06305187572974662,0.1476624857468643,0,0
M_d971a6ede8a2c9bc,7462,TOX26178,CCCOc1ccc2nc(NC(=O)OC)sc2c1,c1ccc2scnc2c1,1,-0.22259416697608136,0.44458009903525286,0.305796224253786,0.1476624857468643,0,1
M_8a344cc7a6f9bc97,7496,TOX9670,CC1CC(CC2CCC(N)C(C)C2)CCC1N,C1CCC(CC2CCCCC2)CC1,0,-4.316083710502086,0.013176143053350683,0.0678255862721427,0.1476624857468643,0,0
M_2facf54b6c6c78ab,7503,TOX5167,O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O,c1ccc2ccccc2c1,0,-0.006217977211828263,0.4984455107055058,0.3263671404015043,0.1476624857468643,0,1
M_afc91475f63fafb5,7505,TOX5165,O=[N+]([O-])c1cccc2c([N+](=O)[O-])cccc12,c1ccc2ccccc2c1,0,-1.770570042148735,0.14547145295531003,0.18230562151429028,0.1476624857468643,0,0
M_24553351e7dfb2a3,7511,TOX20245,OCC1OC(OC2(CCl)OC(CCl)C(O)C2O)C(O)C(O)C1Cl,C1CCC(OC2CCCO2)OC1,0,-1.939453294349141,0.12570793014975928,0.17149110233406165,0.1476624857468643,0,0
M_076f990333cad32c,7520,TOX2524,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,0,0.012184160057409521,0.5030460023319049,0.3281493643979477,0.1476624857468643,0,1
M_dee9bd7aa80fd759,7530,TOX7200,c1cc(-c2ccncc2)ccn1,c1cc(-c2ccncc2)ccn1,0,-0.76027762089665,0.3185859947444639,0.25800288836908153,0.1476624857468643,0,1
M_55a550b608c5667a,7531,TOX7205,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,-4.497440117364377,0.011014793752645918,0.06295214833671625,0.1476624857468643,0,0
M_500eae1098dd4b6a,7541,TOX24563,O=[PH]1Oc2ccccc2-c2ccccc21,O=[PH]1Oc2ccccc2-c2ccccc21,0,-1.4946568683756358,0.1832237855561862,0.20110065648942174,0.1476624857468643,0,1
M_cb372ad0cf51e063,7545,TOX21047,CC(C)Cn1cnc2c(N)nc3ccccc3c21,c1ccc2c(c1)ncc1nc[nH]c12,0,-3.0818760704132315,0.0438610707485972,0.11128816246766436,0.1476624857468643,0,0
M_9b878331cc2dacb1,7550,TOX25965,C=CC1CN2CCC1CC2C(OC(=O)OCC)c1ccnc2ccc(OC)cc12,c1ccc2c(CC3CC4CCN3CC4)ccnc2c1,0,-4.31868934347152,0.013142306167186625,0.06775315190238866,0.1476624857468643,0,0
M_3349264ce7d3bc68,7562,TOX21306,O=C(c1ccc(O)cc1O)c1ccc(O)cc1O,O=C(c1ccccc1)c1ccccc1,1,0.4862357892990534,0.6192192804575988,0.37565523017609775,0.1476624857468643,0,1
M_5f20e3f7f30b2212,7563,TOX21302,C=C(C)C(=O)OCCOC1CC2CC1C1C=CCC21,C1=CC2C3CCC(C3)C2C1,0,-5.4670594140409,0.004205869819134799,0.04201132081319556,0.1476624857468643,0,0
M_a4af23d3acb1f5b6,7581,TOX26094,COC(=O)C1C=C2CC(=O)CCC2(C)C23OC2CC2(C)C(CCC24CCC(=O)O4)C13,O=C1CCC2C(=CCC3C4CCC5(CCC(=O)O5)C4CC4OC423)C1,0,-7.1150814858945015,0.000812094447209602,0.02079833085289157,0.1476624857468643,0,0
M_f60a4bed98ac2840,7588,TOX26093,O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(CP(=O)(O)O)c1=O,O=c1[nH]c2ccc(N3CCOCC3)cc2[nH]c1=O,0,-2.236560905968636,0.09651501440045174,0.15370999794109055,0.1476624857468643,0,0
M_29f651c79180ff2e,7594,TOX26898,COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC,c1ccc(Sc2ccccc2)cc1,0,-2.8467486576634,0.05484962677737146,0.12193664434635676,0.1476624857468643,0,0
M_bf66ddc38f568dbc,7597,TOX26320,CCN(CC)C(=O)NC1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,C1=C2c3cccc4[nH]cc(c34)CC2NCC1,1,-1.4281470731805141,0.19338755588173862,0.2058423165849917,0.1476624857468643,0,1
M_4b4db6feeee61f40,7602,TOX6572,CC(C)(C)NSc1nc2ccccc2s1,c1ccc2scnc2c1,1,-1.3418022803245235,0.20721383045611416,0.21212088030455928,0.1476624857468643,0,1
M_f110b2c7d42185ee,7606,TOX7588,O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1,C1CCC(CC2CCCCC2)CC1,0,-2.958580107249548,0.0493325548309473,0.1167666417615609,0.1476624857468643,0,0
M_426f9e64b13d245a,7609,TOX7584,c1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1,c1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1,0,0.8668455922476399,0.7040889077148526,0.4156637437179652,0.1476624857468643,0,1
M_c0d36dfb5d1831d2,7612,TOX7581,C1=CCCC=CCCC=CCC1,C1=CCCC=CCCC=CCC1,0,-2.1102578099425426,0.10810380689282421,0.16107740417508035,0.1476624857468643,0,0
M_3f20fc56036425bf,7623,TOX1184,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,0,-4.860315002553552,0.007688472241005927,0.0541672735360035,0.1476624857468643,0,0
M_845a0023e255e4a6,7627,TOX27052,C=C(C)C1CCC2=CCCC(C)C2(C)C1,C1=C2CCCCC2CCC1,0,-4.924396347703086,0.007214681865274446,0.05274105440556895,0.1476624857468643,0,0
M_7839e808b6175371,7629,TOX27050,C=C(C)C1CC=C2CC(=O)CC(C)C2(C)C1,O=C1CCC2CCCC=C2C1,0,-4.647957686320398,0.009490222433891323,0.05915749690937042,0.1476624857468643,0,0
M_8797c53c55355f6a,7656,TOX25772,CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,O=C(Cc1ccccc1)OC1CC2CCC(C1)[NH2+]2,0,-9.745183349207169,5.8572695116327306e-05,0.00663426058661455,0.1476624857468643,0,0
M_ced10074b3a497ab,7660,TOX25776,Cc1cn[nH]c1,c1cn[nH]c1,0,-3.7090260729312163,0.023915413706266573,0.08678523144406554,0.1476624857468643,0,0
M_4088871384dfce98,7670,TOX12354,C#CCOC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1,c1ccc(Oc2ccccn2)cc1,0,-2.565189408890717,0.07141265128803291,0.13583078705759363,0.1476624857468643,0,0
M_282c9f9fcabeb9e6,7678,TOX25511,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)CCC1C3CCCC3CCC21,1,3.7950901189678232,0.9780133983759367,0.7206202565863312,0.1476624857468643,1,1
M_8a863ae4a310ca89,7681,TOX25519,CCCN1CCCC2Cc3[nH]ncc3CC21,c1n[nH]c2c1CC1NCCCC1C2,0,-2.5870852414562675,0.06997423146903776,0.1347041338374138,0.1476624857468643,0,0
M_0798ddc19f890f85,7685,TOX3586,CC(C)=CCOc1ccc(C=CC(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1,O=C(C=Cc1ccccc1)c1ccccc1,1,-6.686592771321026,0.0012459717642944843,0.025004625975929205,0.1476624857468643,0,0
M_9b30f18134302691,7714,TOX26154,O=C(C=Cc1cccc(F)c1)NC1CC1,O=C(C=Cc1ccccc1)NC1CC1,0,-3.4194629662725733,0.03169270487483845,0.09742620251489736,0.1476624857468643,0,0
M_30758453d9b991b5,7716,TOX26156,O=C(Nc1ccc(Br)cc1)c1cc(Br)c(Br)s1,O=C(Nc1ccccc1)c1cccs1,1,1.7720872812656836,0.8547170528605511,0.5144004083113151,0.1476624857468643,1,1
M_56167e0002845839,7735,TOX26752,CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1,O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2nc1-3,1,-2.072958448860412,0.1117530327409896,0.1633069983862066,0.1476624857468643,0,0
M_dd13d7c4242dfdf1,7737,TOX5536,S=c1[nH]c2ccccc2[nH]1,S=c1[nH]c2ccccc2[nH]1,0,-0.9183414443931057,0.2852959569316499,0.2449172130957444,0.1476624857468643,0,1
M_bec32e66440b585f,7754,TOX22356,c1ccc(CCCc2ccccn2)cc1,c1ccc(CCCc2ccccn2)cc1,0,-2.301409249728219,0.0910063147945898,0.15003567155893668,0.1476624857468643,0,0
M_858b5db7085e868c,7763,TOX1530,O=C1CCCCC1Cl,O=C1CCCCC1,0,-3.219253051149968,0.03844759021405479,0.10545012747448833,0.1476624857468643,0,0
M_55b0153978789ab6,7774,TOX3971,Clc1ccc2ccccc2c1,c1ccc2ccccc2c1,0,0.09355813103807309,0.5233724867234846,0.33608933464988666,0.1476624857468643,0,1
M_717ce4bb1432d159,7793,TOX27856,O=C(c1ccccc1)c1cccc(O)c1,O=C(c1ccccc1)c1ccccc1,1,-0.3218328489099882,0.4202291335847203,0.2966082219589846,0.1476624857468643,0,1
M_c671727383a0e9fb,7794,TOX27855,O=C(c1ccccc1)c1ccccc1O,O=C(c1ccccc1)c1ccccc1,0,-4.16762231033482,0.015252793321947452,0.0720731063394497,0.1476624857468643,0,0
M_cbd18bc607b47e8e,7800,TOX25980,C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O,C=C1CCC2CCCCC2C1CC=C1CCOC1=O,0,-0.8426071685943368,0.3009859684434983,0.25113059716080066,0.1476624857468643,0,1
M_088616300a3b38a8,7803,TOX25984,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,C1CCC(OC2CCCOC2)OC1,0,-2.903131476246655,0.051998979948374595,0.11930584804134267,0.1476624857468643,0,0
M_d17aff6353eca678,7805,TOX25988,C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O,O=C1CC(=O)NC(=S)N1,0,-0.8581399525873143,0.29772810930285953,0.24984776073970677,0.1476624857468643,0,1
M_2e31aa0b5d09edf5,7809,TOX569,CCC1CO1,C1CO1,0,-5.884768328657293,0.002773775312538116,0.035207708644371845,0.1476624857468643,0,0
M_8a7f3be34cd7ec40,7814,TOX566,ClCC1CO1,C1CO1,0,-4.493085353071784,0.011062333394939084,0.0630652467328153,0.1476624857468643,0,0
M_09af6dfc27abdd6e,7816,TOX3398,CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1,c1ccc2c(c1)CCCN2,0,-2.728644417173026,0.0613041247180468,0.12760943948540215,0.1476624857468643,0,0
M_44e518d8ebe94b75,7820,TOX25182,Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1,O=C(c1ccccc1)C1CCN(CCc2cnc3ccccn3c2=O)CC1,0,-7.999856512748264,0.0003353982362474193,0.01418786058479239,0.1476624857468643,0,0
M_b3851df9d69a4b28,7822,TOX25180,NC(=O)CN1CC(O)CC1=O,O=C1CCCN1,0,-4.118041379919685,0.01601568535328293,0.0735454616174691,0.1476624857468643,0,0
