| NR-AR,NR-AR-LBD,NR-AhR,NR-Aromatase,NR-ER,NR-ER-LBD,NR-PPAR-gamma,SR-ARE,SR-ATAD5,SR-HSE,SR-MMP,SR-p53,mol_id,smiles | |
| 0,0,0,0,0,0,0,,0,0,,0,TOX21728,CCOc1ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1 | |
| 0,0,1,0,,0,0,1,0,0,1,,TOX957,Nc1ccc(N)c([N+](=O)[O-])c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX5641,Cc1cc(C(=O)O)ccc1[N+](=O)[O-] | |
| 0,0,0,1,0,0,,1,0,0,,0,TOX12376,COCC(C)N(C(=O)CCl)c1c(C)csc1C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25533,CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1 | |
| ,,,,,,,0,,0,,,TOX28630,O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO | |
| 0,0,0,0,1,0,0,0,0,0,0,0,TOX4284,COCC(C)O | |
| 0,,,1,0,,0,,0,1,0,,TOX25447,Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1 | |
| 0,,0,0,0,0,0,0,0,0,0,0,TOX26644,O=C([O-])COc1nn(Cc2ccccc2)c2ccccc12 | |
| 0,0,0,,0,0,0,,0,0,0,0,TOX27267,Cc1nc(C)nc(N2C[C@H](C)N(c3ccnc([C@@H](C)O)n3)[C@H](C)C2)n1 | |
| 0,0,1,,1,0,0,0,1,0,0,0,TOX3951,CC1=C(C(=O)Nc2ccccc2)SCCO1 | |
| 0,0,1,,1,0,,0,0,1,,0,TOX3950,CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX21080,CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC | |
| 0,0,,1,,,0,,0,0,1,0,TOX27870,O=C(c1ccccc1)c1cc(Cl)ccc1O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27873,OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O | |
| 0,0,0,,0,0,0,1,1,1,0,1,TOX6262,O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX5079,CC(C)CNCC(C)C | |
| 0,0,1,,1,,,,1,,1,0,TOX2399,O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12 | |
| 1,1,0,,1,0,0,,0,0,0,0,TOX25254,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO | |
| 0,0,0,,0,,1,,1,1,,1,TOX813,C[Hg]Cl | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX818,CN(C)CCN(Cc1cccs1)c1ccccn1 | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX26504,O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1 | |
| 0,,1,,,,,0,0,,,1,TOX29086,Clc1ccc2cc3ccccc3cc2c1 | |
| 0,0,0,,0,0,,,0,1,,0,TOX29082,CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX29331,CC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27677,CC1OCCC1=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27675,CC1CCCC(=O)C1=O | |
| 0,0,0,,0,0,,,0,,1,,TOX27679,CCCCCc1ccco1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX21703,CCCCc1ccc2cccc(S(=O)(=O)[O-])c2c1 | |
| 0,0,1,0,0,0,0,0,0,0,,0,TOX21708,Cc1ccc(N=Nc2c(O)ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)c2O)c(C)c1 | |
| 0,0,,0,0,0,0,,0,,0,0,TOX2803,NC(=O)OCC(O)COc1ccc(Cl)cc1 | |
| 0,0,0,0,,0,,,0,0,,1,TOX2808,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | |
| 0,0,0,0,0,0,0,,0,0,,0,TOX6074,CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl | |
| 0,,0,0,,,0,0,0,0,0,0,TOX2947,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O | |
| 0,0,0,0,1,,0,,0,,0,0,TOX2946,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1769,CC(=O)/C=C/C1=C(C)CCCC1(C)C | |
| 0,,0,0,,,,0,0,,1,,TOX25889,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX24939,COc1c(Br)cc(Br)c(C)c1Br | |
| ,,,,,,,,,0,,,TOX25083,Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1 | |
| 0,0,0,0,0,0,0,,0,0,,1,TOX24728,O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX3546,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 | |
| 0,0,1,,1,0,0,0,1,0,0,0,TOX29366,COC(=O)c1ccc(CBr)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX151,CC(=O)OCc1ccccc1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX26262,Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1 | |
| 0,0,0,,,0,0,0,,0,,0,TOX26267,CN1C(=S)CN=C(c2ccccc2)c2cc(Cl)ccc21 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27243,CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27244,OCCCC1CCCCC1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX6059,N#CCCC#N | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX6240,CCC(=O)/C=C/C1C(C)=CCCC1(C)C | |
| 0,0,1,0,0,0,0,0,0,0,0,0,TOX703,NN | |
| 0,,0,0,0,0,0,0,0,0,0,0,TOX28847,CCC(=O)OC1(c2ccccc2)CCN(C)CC1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX4878,N#CC1(O)CCCCC1 | |
| 1,0,0,0,0,0,0,,0,,0,0,TOX25759,CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27659,CCCCCC=CCC(=O)OC | |
| 0,0,1,0,,0,0,,0,0,0,0,TOX27385,COCCOc1cc2cc(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cn3)c2cn1 | |
| 0,,,0,0,0,,0,0,0,,0,TOX27383,O=C([O-])c1ccc2c(c1)nc(C(=O)NC1CCN(C3CC3)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1 | |
| 0,0,0,0,0,0,0,1,0,,,0,TOX27034,CC/C=C\CC/C=C/C(OCC)OCC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27037,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F | |
| 0,0,0,0,1,0,0,0,0,0,0,1,TOX2828,Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 | |
| 0,0,0,0,0,0,0,0,0,,,0,TOX5609,COC=O | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX26921,CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12)c1ccc(O)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX22232,CC(CC=O)CCCC(C)(C)O | |
| 0,0,,,,,,,,,1,,TOX25860,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 | |
| 0,0,0,0,1,0,0,0,0,0,0,0,TOX25862,CCN(CC)CCNC(=O)COc1ccc(OC)cc1 | |
| 1,1,0,0,1,1,0,0,0,0,1,,TOX25867,CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | |
| 0,0,0,0,1,,0,,0,0,0,0,TOX28925,CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1 | |
| 1,0,0,0,,0,0,,0,,0,0,TOX28923,CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13 | |
| 0,,1,,1,,1,0,0,1,1,,TOX21629,O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1 | |
| ,,,,,,,,,0,,,TOX12378,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1 | |
| 0,0,0,0,1,0,0,0,0,0,0,0,TOX9108,C[N+](C)(C)C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3293,CN1C(=O)CC(C)(c2ccccc2)C1=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX29382,CCN(CC)CCNC(=O)c1ccc(N)cc1 | |
| 0,0,1,0,0,0,0,,0,,,1,TOX29389,O=c1c(=O)c2cccc3cccc1c32 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX5591,CN(CCO)CCO | |
| 0,0,0,,0,0,0,0,0,0,,0,TOX22005,CCCCCCCCCCCCCC(=O)OCC(O)CO | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX9169,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24877,CCC(=O)Nc1cccc(N)c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX28719,CCOC(=O)OCC/C(SC(=O)OCC)=C(\C)N(C=O)Cc1cnc(C)nc1N | |
| 0,0,1,,0,0,,,0,,,0,TOX27830,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2 | |
| 0,0,1,0,1,,0,,0,0,,0,TOX5037,CCN(CC)c1cccc(O)c1 | |
| 0,0,,0,0,0,0,1,0,0,0,,TOX5895,Nc1ccc(Nc2ccccc2)cc1 | |
| 0,0,0,0,0,,0,0,0,0,,0,TOX3883,Clc1cccc(-c2cc(Cl)cc(Cl)c2)c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3089,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC | |
| ,,,,,,,0,,0,,,TOX25670,CC1(C)CO[C@@H](CC(=O)O)CN1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX21299,CCCCCCC1(C)CCC(=O)O1 | |
| 0,,1,,,0,,,,,1,1,TOX20362,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O | |
| ,,,,,,,0,,0,,,TOX2610,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX2906,CC(C)(CO)[C@@H](O)C(=O)NCCCO | |
| 0,0,0,0,0,0,,0,0,0,,0,TOX26942,CNCCCN1c2ccccc2CCc2ccccc21 | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX14227,CCC(C)OC(=O)N1CCCCC1CCO | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX7343,CC(C)(C)c1ccc(C=O)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3508,CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C | |
| 1,1,0,,1,,0,0,0,0,0,0,TOX3502,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24469,NCCOS(=O)(=O)O | |
| 0,0,0,0,,,0,1,0,0,0,0,TOX13445,CN(C)CCCNCCCN | |
| 0,0,0,0,0,0,,,0,1,,1,TOX26225,O=S(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O | |
| 0,0,,,1,0,0,,1,,1,0,TOX26220,CC(NNC(=O)c1ccccc1)c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX4051,CC(C)OP(C)(=O)OC(C)C | |
| 0,,0,0,0,0,,,0,,,,TOX5328,O=C1OC2(c3ccc([O-])cc3Oc3cc([O-])ccc32)c2ccccc21 | |
| ,,,,,,,,,0,,,TOX31508,COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1 | |
| 0,0,1,0,,0,,0,0,0,1,,TOX28883,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1 | |
| ,,,,,,,,,0,,,TOX31640,CC(C(O)c1ccccc1)N(C)C/C=C/c1ccccc1 | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX28771,CO[C@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@H]21 | |
| ,,,,,,,1,,,,,TOX2866,CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26699,CC(C)NCC(O)c1ccccc1Cl | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX26697,C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX20342,CCC1COC(=O)O1 | |
| 0,0,0,0,,0,1,0,0,0,0,0,TOX20699,O=C(O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | |
| ,0,0,,0,0,,0,0,0,0,0,TOX28962,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 | |
| 0,0,1,,1,0,0,1,1,0,1,0,TOX24994,CCc1ccc2c(c1)C(=O)c1ccccc1C2=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX7361,CC(C)(CO)COC(=O)C(C)(C)CO | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27952,CC(=O)C=CC1=C(C)CCCC1(C)C | |
| 0,0,0,0,1,,0,0,0,0,0,0,TOX25828,CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)N1C | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX4553,NC(=O)N=NC(N)=O | |
| 1,0,1,,1,0,0,1,1,0,,0,TOX4554,COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX7092,CCOC(=O)CC(C)=O | |
| 0,0,,,1,1,0,,0,0,1,0,TOX2527,CCCOC(=O)c1ccc(O)cc1 | |
| 0,0,0,,1,0,0,0,0,0,0,0,TOX2528,CCOC(=O)c1ccc(O)cc1 | |
| 0,,0,0,0,,,,0,,0,1,TOX25318,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX4038,OCC(Cl)CCl | |
| ,,,,,,,0,,0,,,TOX31567,Cc1ccc(C(C)OC(=O)C2(C)CCC(C(=O)O)C2(C)C)cc1.OCCNCCO | |
| 0,0,,1,,0,1,,0,0,1,,TOX20757,CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1 | |
| 0,0,1,,1,0,1,,1,0,0,0,TOX20751,CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | |
| 1,0,1,,1,1,0,0,0,0,1,0,TOX24836,O=C(c1ccc(O)cc1)c1ccc(O)cc1O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX21809,O=S(=O)(O)NC1CCCCC1 | |
| 0,0,,0,,0,0,1,0,0,,0,TOX4701,CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1 | |
| 0,0,0,,1,0,0,0,0,0,0,0,TOX4702,CC(C)(C)c1ccc(OCC2CO2)cc1 | |
| 0,0,,,0,0,,0,,1,,,TOX28579,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX18725,CCCCCCCCCCCCCCBr | |
| 0,0,1,0,0,0,0,,0,,,0,TOX28758,c1ccc2c(CCC3CCNCC3)c[nH]c2c1 | |
| 0,0,,,1,0,0,0,0,0,0,,TOX28755,CC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1 | |
| 0,0,0,0,1,0,0,1,0,0,1,0,TOX328,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX29006,CNC(=N)NC(=O)Nc1c(C)cccc1C | |
| 0,0,0,,0,0,,,0,,0,0,TOX29003,CC(C(=O)O)c1ccc(C2CCCCC2)c2ccccc12 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27525,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21 | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX27363,COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC | |
| 0,0,0,,,0,,,0,0,,0,TOX27364,O=C(N[C@H](c1ccccc1)[C@@H]1CN2CCC1CC2)c1c(Cl)ccc(C(F)(F)F)c1Cl | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26419,CCC(=O)Nc1ccc(O)cc1 | |
| 0,1,0,0,,,,0,1,0,,,TOX25807,Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX12535,CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1 | |
| 0,0,1,,1,0,0,0,0,0,1,0,TOX26770,CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX26779,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX4012,Brc1ccc(Br)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27138,CC(C)(C)c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,1,0,0,TOX27428,CCOC(=O)COc1ccc(C)cc1 | |
| ,,,,,,,,,0,,,TOX31604,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2ccc(O)c(OC)c2)[C@@H]1OC | |
| ,,,,,,,,,0,,,TOX31609,CCOC(=O)Oc1ccc(CCNC(=O)[C@H](CCSC)NC(C)=O)cc1OC(=O)OCC | |
| 0,0,0,0,,0,0,0,0,0,0,0,TOX24433,O=C1CCCC(=O)C1 | |
| 0,0,0,0,,0,0,,0,,0,0,TOX28512,C/C(=C(\CCOC(=O)c1ccccc1)SS/C(CCOC(=O)c1ccccc1)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N | |
| 0,0,0,0,,0,0,0,0,0,0,0,TOX25147,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX4449,C=CCNC(N)=S | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1842,ON=C1CCCCC1 | |
| 0,0,,,0,0,,0,0,0,0,0,TOX23938,O=C(O)c1ccccc1C(=O)OCc1ccccc1 | |
| 0,,1,0,0,0,0,0,0,,,0,TOX29061,CCC1(c2cnc[nH]2)Cc2ccccc2C1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX29063,CCCn1cc[n+](C)c1 | |
| 0,0,,0,0,0,0,0,0,0,,0,TOX22574,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC | |
| 0,0,,,0,0,,0,0,1,,,TOX11089,O=C1OC2(c3cc(Br)c(O)c(Br)c3Oc3c2cc(Br)c(O)c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 | |
| 0,0,,,1,0,,1,0,0,0,0,TOX27303,NC(=O)N(O)[C@@H]1C=C[C@H](Oc2cccc(Oc3ccc(F)cc3)c2)C1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26434,O=C(CS(=O)Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27424,O=C1CCCCC1C1CCCCC1 | |
| 0,,1,,,0,0,1,0,0,1,0,TOX1214,O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21 | |
| ,,,,,,,0,,0,,,TOX26505,NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 | |
| ,,,,,,,0,,0,,,TOX31545,CC(C)CCCC(C)NCCC(C)C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX21529,CC(=O)Nc1ccc(S(N)(=O)=O)cc1 | |
| 0,0,0,0,1,0,0,,0,0,,0,TOX4599,c1ccc(CSCc2ccccc2)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX28651,CCOC(=O)NNc1ccc(N(CC)CC(C)O)nn1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24484,CC(C)CCCCCCN | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX2565,C=CCN1C(=O)C(CC(C)C)NC1=S | |
| 0,0,0,0,1,0,0,0,0,0,0,0,TOX648,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl | |
| 0,0,0,0,0,0,,,0,0,,0,TOX25359,CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX12511,CCN1CN(CC)CN(CC)C1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX25350,NCC1CCC(C(=O)O)CC1 | |
| ,,,,,,,0,,0,,,TOX31548,CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,1,0,0,TOX28821,CCN(CC)CCc1c[nH]c2ccccc12.CCN(CC)CCc1c[nH]c2ccccc12 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX28536,CCCCc1cc2c(=O)c(C(=O)OC)c[nH]c2cc1OCc1ccccc1 | |
| 0,0,1,1,0,0,0,,0,,0,0,TOX25160,O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1 | |
| 0,1,,,,1,1,1,,1,,1,TOX1150,CC(=O)O[Hg]c1ccccc1 | |
| ,,,,,,,0,,0,,,TOX23913,COC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-] | |
| 0,,0,0,0,0,,1,0,0,,0,TOX365,C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | |
| 0,1,0,,0,0,1,1,1,,0,1,TOX368,COc1ccc(C(=O)/C(Br)=C\C(=O)[O-])cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24811,Cc1cc(Cl)ccc1/N=C/N(C)C | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX26188,NNC(=O)CP(=O)(c1ccccc1)c1ccccc1 | |
| 0,0,1,,1,0,0,,0,,0,0,TOX26182,CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1 | |
| 0,0,0,,0,0,0,,0,0,,0,TOX27324,OCC(CO)n1cnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2)n1 | |
| 0,,0,,,0,,0,,0,,1,TOX20678,COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O | |
| 1,0,1,1,0,0,,1,0,0,,0,TOX26454,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 | |
| 0,,0,,0,0,,1,,0,1,0,TOX26456,Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O | |
| 0,0,0,0,,0,0,0,0,0,0,0,TOX27587,CC/C=C\CCCCCO | |
| 0,0,0,,,0,0,0,0,,,0,TOX1233,O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1231,Cc1cc(C)c(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX28495,CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2 | |
| 0,0,1,0,0,0,0,1,0,0,0,0,TOX21987,O=C1C(Cl)C(CCl)CN1c1cccc(C(F)(F)F)c1 | |
| 0,0,0,,0,0,0,0,0,0,,0,TOX24355,c1ccc(CNCc2ccccc2)cc1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX28677,COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC | |
| 0,0,0,0,0,0,0,,0,,,1,TOX28672,O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)s1 | |
| 0,0,0,0,,0,0,1,0,0,,,TOX27910,CCCCCC[n+]1ccccc1 | |
| 0,0,,0,,0,,0,0,0,0,0,TOX27915,CCCC[N+]1(C)CCCC1.N#CN=C=[N-] | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX27918,CCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX2762,CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3495,C[n+]1ccccc1/C=N/O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3054,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F | |
| 0,0,0,0,0,0,,0,0,0,0,0,TOX6512,CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX6513,O=C1NC(=O)C2CC=CCC12 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX6516,O=C1OC(=O)C2CC=CCC12 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX6515,O=C1OC(=O)C2CCCCC12 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX14930,CCOP(=O)(SC(C)CC)N1CCSC1=O | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX5726,Nc1ccccc1[N+](=O)[O-] | |
| ,,,,,,,1,,0,,,TOX1397,CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX14490,N#CN | |
| 0,0,0,,0,0,,,0,,1,,TOX28580,COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 | |
| ,,,,,,,0,,0,,,TOX28581,C[N+]1(CCF)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2 | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX28582,COC[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@H]1C | |
| 1,1,,,0,0,0,0,0,0,0,0,TOX384,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | |
| 0,0,0,1,,,0,0,0,,1,0,TOX28583,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12 | |
| 0,0,0,,1,1,0,,0,0,1,0,TOX380,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX12878,CC(O)CC(C)O | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX26614,FCOC(C(F)(F)F)C(F)(F)F | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX26613,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX26610,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX4254,c1ccc2c(c1)ccc1ccccc12 | |
| 1,1,0,,1,1,0,,0,0,,0,TOX26478,C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC | |
| 0,0,0,,0,0,,,1,,0,0,TOX26479,CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)O)C1=O | |
| ,,,,,,,0,,0,,,TOX31447,CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O | |
| ,,,,,,,,,0,,,TOX31445,O=C(CBr)Nc1ccc(Cl)cc1C(=O)c1ccccc1F | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX28477,CC[N+]1(C)CCCC1.F[B-](F)(F)F | |
| 0,0,1,1,,1,,1,1,,,1,TOX28479,Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27709,CC1CCC(=O)C1=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX28619,CC(C)NCC(O)c1ccc([N+](=O)[O-])cc1 | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX6499,NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1 | |
| 0,0,0,0,1,0,0,0,0,0,0,0,TOX6496,CC(=O)OC(C)(C)C1CC=C(C)CC1 | |
| 0,,0,,0,,,1,0,0,,,TOX12558,CO/N=C(/C(=O)OC)c1ccccc1COc1ccccc1C | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX25465,CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](N)[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)O[C@@H]2[C@@H]1O | |
| 0,0,0,0,0,0,,,0,,,0,TOX25467,CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1 | |
| 0,0,0,0,0,0,0,0,0,0,1,0,TOX25462,Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25469,CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3618,O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26281,Cc1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O | |
| ,,,,,,,,,0,,,TOX26283,CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26861,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 | |
| 0,0,0,0,0,0,0,,0,,,0,TOX28865,Clc1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1 | |
| 0,0,0,,0,0,,,0,0,0,0,TOX28863,CCC(=O)N(c1ccccc1)C1CCN(Cc2cccs2)CC1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX2130,O=Cc1ccc(Cl)cc1Cl | |
| 0,0,,,,0,0,0,0,0,,0,TOX24704,CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(Br)c(O)c(Br)c1C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26491,Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1 | |
| ,,,,,,,0,,0,,,TOX31559,CC(C)C(=O)Nc1cccc(C2CN3CCSC3=N2)c1 | |
| 1,1,0,0,,0,0,1,0,0,0,0,TOX29323,CC[n+]1ccccc1 | |
| ,,,,,,,0,,0,,,TOX31466,CCC(=O)O[C@@H]1C=C2CCC3C(CCC4(C)C3CC[C@@H]4OC(=O)CC)C2CC1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX21613,Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24132,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1 | |
| 0,0,1,0,0,0,0,0,0,0,0,0,TOX959,Cc1ccc([N+](=O)[O-])cc1N | |
| 1,1,0,,1,1,0,,0,,,0,TOX28638,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1 | |
| 0,0,,0,0,0,0,,0,,0,0,TOX25443,CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25440,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | |
| 0,0,0,0,1,0,0,0,0,0,0,0,TOX3986,[C-]#N.[Cu+] | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX7749,CC(C)(C)C(=O)CCl | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX3183,COC1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O | |
| 0,0,0,0,,0,0,0,0,0,0,0,TOX3672,COC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3674,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 | |
| 0,0,0,0,0,0,,1,,0,0,0,TOX29143,Clc1cc(Cl)nc(Cl)n1 | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX29147,CC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F | |
| 0,0,0,,0,0,,,0,,1,0,TOX5307,CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC | |
| 0,0,0,0,0,0,0,0,0,,0,0,TOX6913,CCCCCCCCCCCC | |
| 0,0,1,1,,0,,1,0,0,1,0,TOX22137,Cc1oc(C)c(C(=O)Nc2ccccc2)c1C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX9299,CCCCCCCCCCCCCCCCCCOCCO | |
| 0,,1,,1,,,,,,,,TOX3868,CC1(C)CNC(=NN=C(/C=C/c2ccc(C(F)(F)F)cc2)/C=C/c2ccc(C(F)(F)F)cc2)NC1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX3864,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX28154,CCCc1ccc(N)cc1 | |
| 0,,,,0,,,,,,1,1,TOX17186,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12 | |
| 0,0,1,0,,0,0,0,0,0,,0,TOX2111,CCC(=O)Nc1ccc(Cl)c(Cl)c1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX28520,O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nncs3)CS[C@H]12 | |
| 0,0,0,0,0,0,,0,0,0,0,0,TOX14723,CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1 | |
| 0,0,0,,0,0,0,0,0,0,0,0,TOX24808,CC(C)(C)c1ccc(CCC=O)cc1 | |
| 0,0,,,,0,0,1,0,1,,0,TOX26651,COc1ccc(-c2cc(=S)ss2)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX21580,N#CCNCC#N | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27296,O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21 | |
| ,0,0,0,1,0,0,0,0,0,,0,TOX27930,CC[S+](C)CC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | |
| ,,,,,,,,,0,,,TOX31409,CCOC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)OCC)cc(=O)c34)OC(=O)[C@@H](N)CCCCN)cccc2o1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX25603,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1 | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX25937,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1 | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX3476,CC(C)NCC(O)COc1cccc2[nH]ccc12 | |
| 0,0,0,0,0,0,0,1,0,0,0,0,TOX3471,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24320,CCNCC | |
| 0,0,0,0,0,0,,,0,0,0,0,TOX7768,C=CC(=O)[O-].C=CC(=O)[O-].[Zn+2] | |
| 0,0,0,0,,0,0,0,0,0,,0,TOX24513,CC(CCO)CCCC(C)(C)O | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX206,CCCCCl | |
| 0,,,,0,0,,,1,,,1,TOX1285,O=[N+]([O-])/C=C/c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX12488,COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C | |
| 0,0,0,,,0,0,1,0,,1,0,TOX14085,CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1 | |
| 0,0,0,0,0,0,0,1,0,0,0,0,TOX1334,O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX13058,Nn1cnnc1 | |
| 0,0,1,0,0,0,0,1,0,0,0,0,TOX24215,COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX24217,CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1 | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX28177,CC(C)C(=O)c1ccccc1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX3225,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O | |
| 0,0,1,0,0,0,0,0,0,,,0,TOX12675,CCCSP(=S)(OCC)Oc1ccc(SC)cc1 | |
| 0,0,,0,0,0,0,,0,,0,0,TOX26106,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1 | |
| 1,0,0,0,0,0,0,,0,0,1,0,TOX4947,BrCC(Br)C1CCC(Br)C(Br)C1 | |
| 0,0,0,0,0,0,0,1,1,0,0,0,TOX4940,N#CC(Br)Br | |
| 0,0,0,0,1,,0,,0,0,,0,TOX8022,BrCc1cccc(Oc2ccccc2)c1 | |
| ,,,,,,,0,,0,,,TOX31421,CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O | |
| 0,0,0,0,0,0,,,0,,,0,TOX5548,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX21659,N#Cc1ccc(C(=O)O)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27767,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX27761,N[C@@H]1C[C@H]1c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27760,CNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX20236,O=c1cc(CO)occ1O | |
| 0,0,1,0,0,0,0,,0,,0,0,TOX25956,C=Cc1c(C)c2cc3nc(c(CC(=O)[O-])c4[n-]c(cc5nc(cc1[n-]2)c(C)c5CC)c(C)c4C(=O)[O-])C(CCC(=O)[O-])C3C.[Cu+2] | |
| 0,0,0,0,1,0,0,,0,,0,0,TOX25950,CC(C)C[C@H](CN)CC(=O)O | |
| 0,0,0,,,0,,,0,0,1,1,TOX25953,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC | |
| ,,0,0,,0,0,0,0,0,0,0,TOX5053,CCCCC(CC)CNCC(CC)CCCC | |
| 0,0,0,0,1,0,0,0,0,0,0,0,TOX1028,CCN(CC)N=O | |
| 0,,1,,0,1,,,0,1,1,1,TOX266,O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl | |
| 0,,,1,,,,1,,,1,,TOX29109,CCCCCCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F | |
| 0,0,0,0,,0,0,1,0,0,0,0,TOX29108,CCCCCCn1cc[n+](C)c1.F[B-](F)(F)F | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX29107,CCCn1cc[n+](C)c1.F[B-](F)(F)F | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX29103,CCCn1cc[n+](C)c1C | |
| 0,1,0,0,1,1,0,,0,,0,0,TOX26593,CC(C)=CCC/C(C)=C/C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C\C=C(/C)CCC=C(C)C | |
| 0,0,0,0,,0,0,1,0,0,0,0,TOX28992,CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24947,C=CC(=O)N1CCOCC1 | |
| 0,0,0,0,1,1,0,1,0,0,0,0,TOX16541,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX25547,CCCc1ncc(C[n+]2ccccc2C)c(N)n1 | |
| 0,0,0,,0,0,0,,0,,,0,TOX25544,C[C@@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1.C[C@H](O)C(=O)O | |
| 0,0,0,0,0,,0,0,0,0,0,0,TOX3205,C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13 | |
| 0,0,0,0,0,0,0,1,0,0,0,0,TOX27110,CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C | |
| 0,0,,1,,1,0,,,0,,0,TOX24519,Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C | |
| ,,,,,,,,,0,,,TOX26422,N[C@H](C(=O)O)[C@@H](O)c1ccc(O)c(O)c1 | |
| 0,0,0,0,,0,0,,0,,0,0,TOX26169,CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX26166,N=C(N)NCC1COc2ccccc2O1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26163,CCNC(=O)NCc1cccc(Cl)c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX5567,COC(=O)c1ccccc1N | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27780,CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 | |
| ,,,,,,,0,,0,,,TOX27788,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12 | |
| 0,0,0,0,,0,0,1,0,0,0,0,TOX14165,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O | |
| 0,0,0,1,,0,,,0,,,1,TOX28698,O=[N+]([O-])c1ccc(Oc2ccc(N=C=S)cc2)cc1 | |
| 0,0,0,0,0,0,1,,0,0,0,0,TOX28699,CCO[C@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O | |
| 0,0,0,,0,0,0,,0,,0,0,TOX28692,CCCCCCCCCC(=O)N[O-] | |
| 0,,,,0,0,,,1,,,0,TOX3693,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC | |
| 0,0,0,0,0,0,,0,0,0,0,0,TOX3690,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX21075,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1 | |
| 0,0,0,0,1,0,0,0,0,0,0,0,TOX24552,CC(=O)O[AlH3](O)OC(C)=O | |
| 0,,,,,,,,0,0,,1,TOX21070,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 | |
| 0,0,0,0,0,0,0,1,0,0,,0,TOX25975,COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F | |
| 0,0,0,,,0,0,1,0,1,1,1,TOX243,O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX244,NNC(N)=O | |
| 0,0,0,,1,0,,,0,0,,0,TOX29121,O=Cc1cc(O)ccc1Br | |
| 0,0,0,,0,0,0,0,0,1,,0,TOX29128,COS(=O)(=O)C(F)(F)F | |
| 0,0,0,,,0,0,1,0,0,1,0,TOX25205,O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1 | |
| 0,0,0,,0,0,,,0,0,0,0,TOX12832,O=C(O)C(Br)CBr | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX7595,CCCCCCCCS(=O)(=O)[O-] | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX7598,CC(C)OB(OC(C)C)OC(C)C | |
| 0,0,,,0,0,0,,0,0,0,0,TOX7841,CC(C)CCCCCOC(=O)CS | |
| 0,0,0,,0,0,,,0,1,,,TOX12649,CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX1193,CC(C)NCC(O)c1ccc2ccccc2c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27040,CCC(C)(CCC(C)C)C(=O)[O-].CCC(C)(CCC(C)C)C(=O)[O-].[Zn+2] | |
| 0,0,,0,0,0,0,,0,,0,0,TOX25789,CNC(=O)OCC[N+](C)(C)C | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX25568,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O | |
| 1,0,0,0,0,0,0,0,0,0,0,0,TOX3590,C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H](C)N1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX21847,CCCCOC(=O)CCCCCCCCC(=O)OCCCC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX28648,O=C(OCC1(COC(=O)c2cccnc2)CCCC(COC(=O)c2cccnc2)(COC(=O)c2cccnc2)C1O)c1cccnc1 | |
| 0,0,0,,0,0,,1,0,1,0,0,TOX4902,CN1CSC(=S)N(C)C1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX7454,CC(=O)CC(=O)N(C)C | |
| 0,0,0,0,1,0,0,,0,,0,0,TOX26146,C[C@@H](Cc1ccccc1)N(C)C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27547,COC(CC(C)CCCC(C)(C)O)OC | |
| 0,0,0,0,,0,0,0,0,0,0,0,TOX4431,CSC(C)(C)/C=N\O | |
| 0,0,,0,,,0,,0,0,,0,TOX27846,CCCC[P+](C)(CCCC)CCCC.COS(=O)(=O)[O-] | |
| 0,0,0,0,,0,0,1,0,0,,0,TOX27847,CCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F | |
| 0,0,,0,0,0,0,,0,0,0,0,TOX27848,C[n+]1ccn(CCO)c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25195,CCCN(CCC)CCc1cccc2c1CC(=O)N2 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25196,COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3011,CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX22503,CCCCOC(CC)OC(C)COC(O)CC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX2927,O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1 | |
| 0,0,0,0,1,1,0,,0,0,,0,TOX26553,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C | |
| 0,0,0,0,1,1,0,,0,,0,0,TOX26552,CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX26084,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/O)c3csc(N)n3)[C@H]2SC1 | |
| 0,0,1,0,0,0,0,1,0,0,0,0,TOX985,O=[N+]([O-])c1cccc2cccnc12 | |
| 0,0,0,0,0,0,0,0,1,0,0,1,TOX634,O=c1[nH]cc(F)c(=O)[nH]1 | |
| ,,,,,,,0,,0,,,TOX26882,CCC(C)C(N)C(=O)O | |
| 0,0,1,0,0,0,0,,0,0,0,0,TOX4102,CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX4107,Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1 | |
| 0,0,,,0,,0,0,0,0,,,TOX25863,CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX25344,CN(C)[C@@H]1C(O)=C(C(=O)NCN[C@@H](CCCCN)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3C[C@@H]12 | |
| 0,0,0,0,1,0,0,,0,,0,0,TOX2624,CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H]([C@H](C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)CN | |
| 1,1,0,0,1,1,0,0,0,,1,0,TOX2999,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 | |
| 0,0,1,,,0,0,1,0,0,1,1,TOX1716,Oc1c(Cl)cc(Cl)c(Cl)c1Cl | |
| 0,0,0,1,,0,0,,0,0,1,,TOX12344,CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25506,O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 | |
| 0,0,0,0,1,0,0,0,0,0,0,0,TOX3572,O=C(Oc1ccccc1C(=O)O)c1ccccc1O | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX7007,CCC(=O)OC(=O)CC | |
| ,,,,,,,0,,0,,,TOX4926,Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX164,OCC(CO)(CBr)CBr | |
| 0,0,0,0,0,0,0,1,0,0,0,0,TOX5570,CNC(=O)c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX6872,CCCCN=C=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX750,CC(C)CON=O | |
| 0,0,,0,,0,0,1,0,0,,0,TOX24593,c1ccc(C[n+]2cccc3ccccc32)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24591,CCCCN1C(=O)c2ccccc2C1=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24599,CCCCCCCCOCCC#N | |
| 0,0,1,,1,1,0,,1,0,1,,TOX27863,CCCCCOC(=O)c1ccc(O)cc1 | |
| 1,1,0,0,1,1,0,1,0,0,0,0,TOX3380,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C | |
| 0,0,,0,0,0,0,0,0,0,,0,TOX6606,Cc1ccccc1NC(=N)Nc1ccccc1C | |
| ,,,,,,,1,,0,,,TOX26531,OCc1ccccn1 | |
| 0,0,1,,1,,0,0,1,0,,0,TOX22622,Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX22190,CCCCCCCCCC[N+](C)(C)[O-] | |
| 0,0,0,0,,0,0,0,0,0,0,0,TOX4123,COC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX2817,Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O | |
| 0,0,1,,0,0,,0,0,0,,0,TOX2816,Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12 | |
| 0,0,0,,0,0,0,,0,0,,,TOX2810,CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21 | |
| 0,0,,0,0,0,0,,0,,1,0,TOX26637,O=C([O-])c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1 | |
| 0,0,0,,0,0,0,,0,0,0,0,TOX6049,C(=C\c1ccccc1)\c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX5659,COC(=O)c1ccccc1O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25748,CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24929,CCCCCCCCCCCCSC | |
| 0,0,0,0,0,0,0,0,0,,0,0,TOX24921,CCCCC(CC)COC(=O)OOC(C)(C)C | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX24925,O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX7397,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O | |
| 0,0,0,1,0,0,0,1,0,1,1,0,TOX3556,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX141,c1ccc2occc2c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX21521,NCCCN1CCOCC1 | |
| 0,0,0,1,,,,1,0,0,0,0,TOX27272,Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3947,S=C=S | |
| 0,0,0,0,0,0,,,0,0,0,0,TOX21097,CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1 | |
| 0,0,1,,,0,0,1,0,0,,0,TOX28727,Cc1ccc(/C=N/n2c(-c3ccccc3)csc2=S)cc1 | |
| 0,0,1,,0,0,0,0,0,0,0,0,TOX8967,Clc1ccc(C(Cl)(Cl)Cl)cn1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX6661,O=CC1CC=CCC1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX802,Nc1nc(N)nc(N)n1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX809,O=S(=O)([O-])CCS | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX26042,CCCCCCCCCCCCSCCOCCO | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX1234,Cc1cc(C)c(S(=O)(=O)[O-])cc1N=Nc1cc(S(=O)(=O)[O-])c2ccccc2c1O | |
| 0,0,0,,0,0,,,0,0,1,,TOX21778,CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | |
| 0,0,,0,0,0,0,0,,0,,,TOX2833,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1 | |
| 0,0,1,0,,0,0,1,0,1,1,,TOX2837,Oc1c(I)cc(Cl)c2cccnc12 | |
| 0,0,0,,0,0,0,1,0,,0,0,TOX1289,C=C(Cl)CSC(=S)N(CC)CC | |
| 0,0,,,,,0,1,0,1,1,,TOX1283,C=C1C(C)(C)[C@@]2(Cl)C(Cl)[C@]1(Cl)C(Cl)(Cl)C2(Cl)Cl | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1286,c1ccc(C2CO2)cc1 | |
| 0,0,1,0,1,1,0,,0,,,0,TOX28910,O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O | |
| ,,,,,,,,,0,,,TOX26244,O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX2659,CN1[C@H]2CC[C@@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2 | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX3283,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX16105,CC(=O)OC1CCCCC1C(C)(C)C | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX26256,CC(=O)Nc1ccc(OC(C)=O)cc1 | |
| 0,,0,1,,0,,,0,0,,0,TOX22019,CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O | |
| 0,0,0,0,,0,0,,0,0,,0,TOX27255,CC(C)c1cccc(C(C)C)c1NC(=O)[N-]S(=O)(=O)c1cc(C(C)(C)O)co1 | |
| 0,0,1,,,0,0,1,0,0,1,0,TOX27254,CCOc1ccc2[nH]cc(C(=O)NCc3ccccc3)c(=O)c2n1 | |
| 0,0,,,1,0,0,0,0,0,,0,TOX27259,Clc1cc(Cl)c2c(c1)N=C1CCCCCN1C2 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27258,CN(C(=O)Cc1cccc2occc12)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24627,On1nnc2ccccc21 | |
| 0,0,1,0,0,0,0,0,0,0,0,0,TOX28703,CCCCNc1ccc(C(=O)OCC[NH+](CC)CC)cc1 | |
| 0,0,0,1,0,0,0,,0,,0,0,TOX28701,Cc1cccc(C)c1N(CCCc1cccnc1)C(=O)C(C)N | |
| 0,0,0,,0,0,0,1,0,0,0,0,TOX27822,CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX6235,O=C(O)c1ccc2c(c1)C(=O)OC2=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX29,C=CC#N | |
| 0,,0,,0,0,,,0,0,1,0,TOX3368,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25280,OC(c1ccccc1)(c1ccccc1)C1CCNCC1 | |
| 0,0,0,,0,0,0,0,0,0,0,0,TOX24759,C[SiH](C)O[Si](C)(C)O[Si](C)(C)O[SiH](C)C | |
| 0,0,0,0,0,0,0,0,0,1,0,0,TOX820,Cn1cc[nH]c1=S | |
| 0,0,,0,0,0,0,0,0,0,,0,TOX3071,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21 | |
| 0,0,0,0,1,1,0,0,0,0,0,0,TOX3078,O=C([O-])P(=O)([O-])[O-] | |
| 0,0,0,0,0,0,0,,0,0,,0,TOX7515,C1=CCC2CC=CC2C1 | |
| 0,0,,,,0,,1,0,1,,0,TOX26069,O=C(Oc1cccc2cccnc12)c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX20295,CCCOC(=O)NCCCN(C)C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26066,Nc1ccc(C(=O)[O-])c(O)c1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX26391,CC(=O)Nc1ncc([N+](=O)[O-])s1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26390,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1 | |
| 1,1,0,0,0,0,0,0,0,0,0,0,TOX2857,C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | |
| 0,0,0,0,,0,0,0,0,0,0,0,TOX25870,CC(=O)N[C@@H](CC(C)C)C(=O)O | |
| ,,,,,,,0,,0,,,TOX2935,NNc1nnc(NN)c2ccccc12 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX24654,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1 | |
| 0,0,0,,0,0,,,0,,0,,TOX14214,C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C[C@@H](O)C[C@@H]1O | |
| 0,,0,,,0,,,,,1,,TOX28939,COc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)C[C@@H]1CO2 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX4690,CC(C)(C)OC=O | |
| 0,0,1,,,0,,1,0,0,,0,TOX12329,CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX105,O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O | |
| 0,,1,,,0,,1,,0,1,0,TOX26309,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1 | |
| 0,,0,,,,,,,1,,1,TOX12581,CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl | |
| 1,1,0,1,0,0,,,0,0,,1,TOX14186,CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX11356,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O | |
| 0,0,1,0,0,0,0,,0,,,0,TOX26239,O=C(NNCNNC(=O)c1ccncc1)c1ccncc1 | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX7981,CC(C)(C)c1n[nH]c(=S)n(N)c1=O | |
| ,,,,,,,0,,0,,,TOX31536,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Cl | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24868,CC(=O)Nc1ccc(C)cc1C | |
| 1,1,0,,1,1,0,,0,,0,0,TOX28898,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O | |
| 0,0,0,,,0,,,0,0,,,TOX28893,O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 | |
| 0,0,1,0,0,0,0,,0,0,0,0,TOX1002,CN(N=O)c1ccc([N+](=O)[O-])cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX28763,CC(COc1ccccc1)NN | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX9244,C1C[C@H]2[C@@H]3CC[C@H](C3)[C@H]2C1 | |
| 0,0,0,0,0,0,0,0,0,0,1,0,TOX4157,CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-] | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX4152,CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O | |
| 0,0,0,0,0,0,,1,0,0,1,0,TOX3892,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX3095,Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24471,COC(=O)c1cccnc1 | |
| 0,0,0,,1,0,0,0,0,,1,0,TOX9036,CCCCCCCc1ccc(O)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26196,O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12 | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX5633,Cc1ccc(N)cc1[N+](=O)[O-] | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX2914,CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1 | |
| 0,0,0,0,0,0,,0,0,0,0,0,TOX26914,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O | |
| 0,0,0,0,0,0,0,,0,,,0,TOX26917,CCCCC/C=C\CCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@H](C(=O)O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX24981,O=P(O)(O)Oc1ccccc1 | |
| 0,0,1,0,0,0,0,1,0,0,1,0,TOX1793,Oc1cccc2ccccc12 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX2267,CNC(=O)ON=C(C)SC | |
| ,,,,,,,,,1,,,TOX25583,Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO | |
| ,,,,,,,0,,0,,,TOX25580,C[C@H](N)[C@H](O)c1cccc(O)c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX474,O=C1CCc2ccccc2O1 | |
| 0,0,,,0,0,0,0,0,0,0,0,TOX22448,CCCCNc1ccc(C(=O)OCCN(C)C)cc1 | |
| 0,0,0,,0,0,0,,0,,0,0,TOX27169,Cc1ccc(C=O)s1 | |
| ,,,,,,,0,,0,,,TOX31518,O=C(CCCCl)c1ccc(F)cc1 | |
| 0,0,0,,,0,0,1,0,,0,0,TOX24846,O=Cc1ccc(Cl)c([N+](=O)[O-])c1 | |
| ,,,,,,,0,,0,,,TOX31635,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O | |
| 1,1,0,0,1,1,0,1,0,,1,0,TOX1478,C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX18732,CCOC(=O)CCC(=O)OCC | |
| ,,,,,,,0,,0,,,TOX31458,O=C(O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1 | |
| ,,,,,,,0,,0,,,TOX31459,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX863,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O.C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O | |
| 0,0,1,0,0,0,0,0,0,0,0,0,TOX3307,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1 | |
| 1,1,0,,0,0,0,0,0,0,0,0,TOX3300,C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 | |
| 1,1,0,,1,0,0,,0,,0,0,TOX3302,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | |
| 0,0,,0,0,0,0,0,0,0,1,0,TOX310,O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1 | |
| 0,0,0,,,0,,1,0,0,1,,TOX21248,CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O | |
| 0,,0,,,,,,,,,,TOX27377,CCOC(=O)O[C@H](C)OC(=O)c1ccc2c(c1)cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1 | |
| ,,,,,,,0,,0,,,TOX24107,CC(C)Cc1ccc(CC(=O)O)cc1 | |
| ,,,,,,,0,,0,,,TOX26681,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1 | |
| 0,0,0,0,0,0,0,,0,,0,1,TOX26682,CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 | |
| 0,0,0,0,0,0,0,,0,0,,0,TOX26688,Oc1ccc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(O)c2)cc1O | |
| 0,0,0,1,0,0,0,,0,,0,0,TOX20684,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 | |
| 0,,0,1,1,1,,,0,,1,1,TOX26970,CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(O)cc2C1=O | |
| 0,0,0,0,0,0,0,1,0,0,0,0,TOX27630,CC(CN(CCN(CC(C)OCCO)CC(C)OCCO)CC(C)OCCO)OCCO | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26233,CCOC(=O)NC(O)C(Cl)(Cl)Cl | |
| 1,1,0,,1,0,0,,0,,,0,TOX2796,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25833,OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | |
| 0,0,0,0,,0,0,0,0,0,0,0,TOX25832,O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-] | |
| 0,,1,,,0,0,,0,0,,0,TOX13674,COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1 | |
| 0,,0,,,0,0,,1,,1,,TOX3110,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O | |
| 1,0,,,,,0,0,,0,0,0,TOX25307,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX22468,CNC(=O)ON=C(CSC)C(C)(C)C | |
| 0,0,1,0,0,0,0,0,0,0,0,0,TOX6547,Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1 | |
| 0,0,,,0,0,0,0,0,0,0,0,TOX29269,Cc1nc2ccccc2c(=O)o1 | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX29265,CN(C)c1ccc(CCO)cc1 | |
| ,,,,,,,0,,0,,,TOX31579,N#CSCC(=O)[O-] | |
| ,,,,,,,0,,0,,,TOX31619,CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C | |
| 0,0,0,,0,0,0,0,0,0,0,0,TOX1458,O=[N+]([O-])c1ccc(NCCO)c(OCCO)c1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX9207,Cc1cccc[n+]1[O-] | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX21818,CCC(C)C1CCCCC1=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25157,N=C(N)NC(=O)Cc1c(Cl)cccc1Cl | |
| ,,,,,,,0,,0,,,TOX25151,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O | |
| 0,0,0,0,,0,0,,,,,,TOX25152,O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2 | |
| 1,1,0,1,1,1,0,1,0,0,1,1,TOX614,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C | |
| 0,0,,,1,0,0,,0,0,,0,TOX26400,CC(O)C(=O)O.CCCCCCCCCCCCCCNCCO | |
| 0,,1,,1,0,0,,1,,1,0,TOX22244,O=C(Nc1ccc(O)cc1)c1ccccc1O | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX28896,CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1 | |
| 0,0,1,0,0,0,0,,0,,0,0,TOX28895,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O | |
| 0,1,0,0,1,1,0,,0,,0,0,TOX26342,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | |
| 0,0,0,0,,0,,0,,0,,0,TOX25810,O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX654,CC(=O)OC/C=C(\C)CCC=C(C)C | |
| 0,0,0,0,,0,0,0,0,0,0,0,TOX24363,CCCCCCCCCC(=O)OCC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27941,CCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27940,CCn1cc[n+](C)c1.N#CN=C=[N-] | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX27944,CCCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX6423,C[Si](C)(C)C | |
| 0,0,0,,,,,1,0,,1,,TOX14588,CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O | |
| 0,,0,0,0,0,,,0,0,,0,TOX5234,O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12 | |
| 0,0,,0,1,,0,0,,0,0,0,TOX3170,CC(C)COC(=O)c1ccc(N)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25366,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX7596,COCCCN | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX2292,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1 | |
| 0,0,0,0,0,0,0,0,0,1,0,0,TOX14968,NC(=S)NC(N)=S | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX10607,CCOC(C)OCC | |
| 1,,,,1,1,,,0,0,1,0,TOX27433,C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O | |
| ,,,,,,,1,,0,,,TOX31555,CCOC(=O)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX9192,COC(=O)OC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1403,COP(=O)(OC)OC | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX28527,O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | |
| 0,0,1,0,0,0,,,0,0,,0,TOX25176,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX28786,Cc1c(N)c(=O)n(-c2ccccc2)n1C | |
| 0,,1,1,1,0,0,1,0,,,0,TOX12192,Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX359,O=C1CCCCC1 | |
| 0,0,1,,0,0,0,1,0,0,1,0,TOX24464,O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21 | |
| 0,0,0,0,,0,0,0,0,0,0,0,TOX17756,CC(CO)c1ccccc1 | |
| 0,0,0,0,1,,0,,0,0,0,0,TOX29076,S=c1nccc[nH]1 | |
| 0,,,1,0,0,,,0,0,1,0,TOX27330,CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27331,CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1C[C@H](C)C(=O)[O-])[C@H](C(=O)[O-])[C@H]2c1ccc2c(c1)OCO2 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26424,CCN(CC)CCNC(=O)COc1ccc(Cl)cc1 | |
| 0,,1,1,,1,1,1,,1,,1,TOX26429,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C | |
| ,0,1,1,0,0,0,0,0,0,0,0,TOX26428,N#C/C(=C1\SCC(c2ccccc2Cl)S1)n1ccnc1 | |
| 0,0,0,,0,0,,1,0,0,0,1,TOX116,Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX9359,COCC(C)N | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX1082,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/N=N/c3ccccc3)c(O)ccc2c1 | |
| 0,,,,,,,,,,1,,TOX27920,CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC | |
| 0,0,0,0,,0,0,1,0,0,,,TOX27927,CCCCCCn1cc[n+](C)c1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX27923,CCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | |
| 1,0,0,,0,0,0,0,0,0,0,0,TOX3488,NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1 | |
| 0,0,1,1,0,0,0,0,0,0,0,0,TOX25698,O=C(NCCc1c[nH]c2ccccc12)c1cccnc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX982,O=C(O)CC[N+](=O)[O-] | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX25438,C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX25432,N=C(N)NCC1COC2(CCCCC2)O1.N=C(N)NCC1COC2(CCCCC2)O1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25346,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2 | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX25435,CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX3157,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I | |
| 1,0,0,,0,0,0,0,0,0,0,0,TOX3158,C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27109,COC(OC)C(C)c1ccccc1 | |
| 0,0,0,0,0,,0,0,0,0,0,0,TOX27105,COc1cc(C)ccc1O | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX14338,COc1ccc(C(O)(c2cncnc2)C2CC2)cc1 | |
| 0,0,0,0,1,0,0,,0,,0,0,TOX28950,CC=C(CC)C(=O)NC(N)=O | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX3362,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3364,O=C(OCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)c1cccnc1 | |
| 1,0,,,1,0,0,,,0,0,0,TOX378,CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C | |
| 1,1,0,,1,1,,,0,,,0,TOX26192,C[C@]12CC[C@H]3[C@@H](CCC4=C(Cl)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | |
| 1,1,0,0,1,1,0,,0,,0,0,TOX26626,CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C | |
| ,,,,,,,0,,0,,,TOX31452,Cc1onc(-c2ccccc2)c1C(=O)Cl | |
| 0,0,0,,,,,1,,,,,TOX28487,Cc1cc(F)ccc1-c1cc(N2CC[C@@H](O)[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | |
| 0,,0,1,0,,,,,,1,,TOX20599,CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C | |
| 0,0,0,0,0,0,0,,0,,,0,TOX28662,CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1 | |
| 0,0,0,0,,0,0,,0,0,0,0,TOX27905,C[n+]1ccn(Cc2ccccc2)c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX5271,CCNc1ccccc1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX25414,C=CC[N@@+]12CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(C=C([C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69 | |
| 0,0,0,0,0,0,,,0,0,0,,TOX3605,CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3609,N=C(N)NS(=O)(=O)c1ccc(N)cc1 | |
| 0,0,0,0,0,0,,,0,0,,,TOX14929,Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1 | |
| 0,0,,0,0,0,0,,0,,0,0,TOX26292,O=C(O)COc1ccccc1/C=N/NC(=O)c1ccncc1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX26294,CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX9154,O=C1CCCC1 | |
| 0,0,1,0,0,0,0,0,0,0,1,0,TOX20127,Nc1cccc(N)n1 | |
| 1,1,0,0,0,0,0,0,0,0,,0,TOX1384,FC(Cl)(Cl)Cl | |
| 0,,0,0,0,0,0,1,0,0,0,0,TOX1389,COP(=O)(OC)C(O)C(Cl)(Cl)Cl | |
| ,,,,,,,0,,,,,TOX25649,C[C@@H](N)C(=O)O | |
| 0,0,1,0,0,0,0,0,0,0,,0,TOX1166,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX2124,C#CC(O)CCCCC | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX3833,C[Si](C)=O | |
| 0,0,0,0,0,0,0,1,0,0,0,0,TOX601,S=C1NCCN1 | |
| 0,,0,,0,0,1,,,,1,1,TOX26545,O=c1c(-c2ccccc2)c1-c1ccccc1 | |
| ,,,,,,,0,,0,,,TOX26543,O=C(O)c1ccc[n+]([O-])c1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX26467,C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 | |
| 1,0,0,0,0,0,0,0,0,0,0,0,TOX26461,COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1 | |
| 0,0,,0,0,0,0,,0,0,1,0,TOX26463,CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1 | |
| ,,,,,,,0,,0,,,TOX31475,O=C(O)Cn1cnnn1 | |
| 0,0,0,0,0,0,0,1,0,0,,0,TOX21955,CCN(CCO)CCO | |
| 0,0,0,,0,0,0,1,0,0,0,0,TOX28600,N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25652,CC(C)NCC(O)c1ccc(N)c(C#N)c1 | |
| 0,0,0,0,,0,0,0,0,0,0,0,TOX25654,NP(N)(=O)NC(=O)c1ccc(F)cc1 | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX25383,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX25384,C[N+]1([O-])[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2 | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX16435,CCCCCCCCN1CCCC1=O | |
| 1,0,1,,1,0,0,1,1,0,,0,TOX491,CN(C)c1ccc(N=Nc2ccccc2)cc1 | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX3990,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 | |
| 0,0,1,0,0,0,0,0,0,0,0,0,TOX3999,Nc1nc(N)nc(NC2CC2)n1 | |
| ,,0,,,,,,,,1,1,TOX3198,CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | |
| 0,0,0,0,0,0,0,0,0,1,,0,TOX25859,CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX29151,O=C/C=C/c1ccco1 | |
| 0,,0,1,,,,1,,,,,TOX29153,CCCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | |
| 0,0,0,0,1,0,0,,0,,0,0,TOX26818,CCCCC(O)c1ccccc1 | |
| 0,0,0,0,,0,,,0,,0,0,TOX28857,CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2ccccc2)C[C@@H]1C | |
| 0,0,0,0,0,0,,0,0,0,0,0,TOX28855,CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1 | |
| 0,0,1,0,0,0,0,0,0,0,1,0,TOX1100,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1 | |
| 0,0,1,,0,0,0,,0,0,,0,TOX24718,COc1ccc(/N=N/c2cc(C)c(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2OC)cc1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX24710,Cc1ccc(Cl)c(N)c1Cl | |
| 0,0,,0,0,0,0,0,0,0,1,0,TOX27591,C=CCCC(=O)/C=C/C1C(C)=CCCC1(C)C | |
| 0,0,1,0,,0,0,1,0,0,,0,TOX28146,O=C1c2ccccc2C(=O)N1CCc1noc(-c2ccc(CN3CCCCCC3)s2)n1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX5338,O=CNc1ccccc1 | |
| 0,0,0,0,1,0,0,,0,,0,0,TOX3279,Cc1ccccc1-n1c(C)nc2ccccc2c1=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX4881,O=C1C=CCCC1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX4887,c1cc2c3c(c1)ccc1cccc(c13)C2 | |
| 0,0,0,,0,0,0,0,0,0,0,0,TOX29363,CC1=Nc2ccccc2C1(C)C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26664,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX4263,O=P(O)(O)O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX9600,C=C(C)C(N)=O | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX26483,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | |
| ,,,,,,,1,,0,,,TOX26487,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX26485,C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F | |
| 0,,0,,,,0,,0,,0,,TOX27288,CN(C[C@@H](CC[N+]12CCC(C3CCCCC3)(CC1)CC2)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | |
| 0,0,,0,,0,0,0,0,0,0,0,TOX27281,CC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)cc1 | |
| ,,,,,,,0,,,,,TOX31417,CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N1CCOCC1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX21625,O=C(O)CONC(=O)c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX7153,Fc1ccc(Br)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1645,CCCCCCCC(=O)O | |
| 0,0,0,1,0,,0,0,0,,,,TOX2598,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2 | |
| 0,,,,,,,,1,,1,,TOX28626,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1 | |
| 1,0,1,,1,0,0,,1,0,,0,TOX28621,c1ccc(CCNc2nc(-c3ccccc3)cs2)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX28622,CCOc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX25909,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1 | |
| 0,0,0,0,0,0,0,,0,,1,0,TOX25900,CNc1ccc(C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(=O)OC)C(CC(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)C=CC=CC=CC=CC=CC=CC=CC2C)O3)cc1 | |
| 0,0,0,0,,0,0,0,0,0,0,0,TOX7772,CC(CN)CCCN | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24502,OCCOc1cccc(OCCO)c1 | |
| 0,0,0,,0,0,,0,0,0,,0,TOX25029,CNCCCC12CCC(c3ccccc31)c1ccccc12 | |
| 0,0,0,0,0,0,0,0,0,0,1,0,TOX216,Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX5925,CC(=O)OCc1ccc2c(c1)OCO2 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX11591,COCC(=O)O | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX26341,CN/C(=N\C#N)NCCSCc1csc(N=C(N)N)n1 | |
| 0,0,1,,,0,0,0,0,0,,0,TOX24887,O=C(N=NC(=O)OCc1ccccc1)OCc1ccccc1 | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX4441,C=CCOC(=O)c1ccccc1N | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX29342,O=Cc1cccc([N+](=O)[O-])c1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX26139,CCN(CC)CCOc1ccccc1OC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX4200,Cc1cccc(O)c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX4204,CSc1nnc(C(C)(C)C)c(=O)n1N | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27614,CC(C)=CCC/C(C)=C/COC=O | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX7400,COC(C)(OC)OC | |
| 0,0,1,,1,0,0,,0,0,1,0,TOX5558,COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-] | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX25619,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | |
| 0,0,,0,,0,0,,0,,0,0,TOX25924,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX25929,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX24698,CCC(C)SSC(C)CC | |
| 0,0,,,1,1,,,0,1,1,0,TOX2315,C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1 | |
| 0,,1,,1,1,0,,1,0,,0,TOX2310,O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX13276,CCCOCC(C)OCC(C)O | |
| 0,0,0,0,0,,,1,,,1,,TOX24520,CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(Br)=C1)c1cc(Br)c(O)c(Br)c1 | |
| ,,,,,,,0,,0,,,TOX25433,CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N | |
| 0,1,0,,0,,1,1,1,,,1,TOX276,O=C1OC(O)C(C(Cl)Cl)=C1Cl | |
| 0,0,1,,0,0,,1,0,0,0,1,TOX29117,Cc1cccc(O)c1N | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX29807,CC(=O)N[C@H]([C@@H](O)CC(=O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO | |
| ,,,,,,,0,,1,,,TOX25228,CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1 | |
| 0,0,0,,0,0,0,0,0,0,0,0,TOX1328,C1CCOC1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX9133,CC(=O)c1ccc(O)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25223,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX28987,CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24200,O=C(O)CCSCCC(=O)O | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX24208,Cc1nc[nH]c1CN1CCc2c(c3ccccc3n2C)C1=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX2679,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX2674,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 | |
| 1,1,,,,0,,,0,0,1,0,TOX2673,CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25551,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX4953,CCCCN(CCO)CCCC | |
| 0,0,0,0,1,1,0,,0,0,0,0,TOX23896,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1 | |
| ,0,0,,0,,0,,0,,,0,TOX28560,CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26117,C[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27574,C=CC(C)(CCC=C(C)C)OC(=O)CC | |
| 0,,0,,,0,,,,,1,,TOX21665,CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX14698,CCCCC(CC)COC(=O)COc1ccc(Cl)cc1C | |
| ,0,1,,1,0,0,1,1,0,1,0,TOX5149,CN(C)c1ccc(N)cc1 | |
| 0,,0,0,0,0,0,0,0,1,0,0,TOX28968,O=C(O)Cc1ccc(OCCNC[C@H](O)c2ccccc2)cc1 | |
| 1,0,,,0,0,0,0,0,0,0,0,TOX25946,Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1 | |
| 0,0,,,,0,,,1,,0,,TOX25944,O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX7223,CCCCOC(=O)CC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3936,CCSC(=O)N(CC(C)C)CC(C)C | |
| 0,,0,,,0,,0,,0,1,0,TOX3932,CCCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br | |
| 0,0,0,1,0,0,0,1,0,0,1,0,TOX784,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 | |
| 0,0,1,,,0,0,1,0,,1,,TOX24544,O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24543,O=S(=O)([O-])c1ccc2cc(O)c(S(=O)(=O)[O-])cc2c1 | |
| 0,0,1,,0,0,0,,0,,,0,TOX25498,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 | |
| 0,0,0,1,,,,,0,,,,TOX27893,CCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX29133,CCC(=O)c1cccc(Cl)c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX29135,CC[n+]1ccccc1.F[B-](F)(F)F | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX29138,CCCCn1cc[n+](C)c1.Cl[Fe-](Cl)(Cl)Cl | |
| 1,0,0,0,0,0,0,0,0,0,0,0,TOX3192,CC(O)C(=O)O | |
| 0,0,1,0,0,0,0,0,0,0,0,0,TOX4154,CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O | |
| ,0,0,,,0,0,0,0,0,0,0,TOX24221,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | |
| 0,,0,0,0,0,0,0,0,0,0,0,TOX24445,BrCc1ccc(Br)cc1 | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX9848,CCC(CC)C(C)CCOC(C)=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX14282,O=C(O)COc1ccc(Cl)cc1 | |
| 0,0,0,0,0,0,,,0,,,0,TOX25573,CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)[O-])O3)O2)O1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX25571,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1 | |
| 0,0,1,,0,0,0,,0,0,,0,TOX18881,O=S(=O)([O-])c1ccc(N=Nc2c(O)ccc3ccccc23)cc1 | |
| 0,0,0,0,,0,0,0,0,0,0,0,TOX3744,Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3745,OC1OC[C@@H](O)[C@H](O)[C@H]1O | |
| ,,0,0,,0,0,0,0,0,0,0,TOX4977,O=C(O)c1ccc(Cl)cc1Cl | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX4971,O=Cc1ccc(Cl)c(Cl)c1 | |
| 0,0,,0,0,0,0,,0,,0,0,TOX21689,CCOC(=O)c1cnc2cc(OCC(C)C)c(OCC(C)C)cc2c1O | |
| 0,0,0,0,,0,0,1,0,,,,TOX22083,CC1(C)[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)[C@H]1/C=C1\CCSC1=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25296,NCc1ccc(S(N)(=O)=O)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX22338,CC(COC(C)(C)C)OCCCO | |
| 0,,0,0,0,0,0,,0,0,,0,TOX20246,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1 | |
| 0,0,0,0,0,0,,1,0,1,,0,TOX2253,CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C | |
| 1,0,,0,1,,0,1,0,0,1,,TOX2353,Oc1ccc(-c2ccccc2)c(Cl)c1 | |
| 0,0,0,,0,0,0,0,0,0,,0,TOX24568,O=C1CCCCCCCCCCC(=O)OCCO1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26090,c1cc2c(c(N3CCNCC3)c1)OCCO2 | |
| 0,0,1,,0,0,0,0,,0,1,0,TOX26320,CCN(CC)C(=O)N[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX7858,CC(C)c1ccccc1C(C)C | |
| 0,0,0,0,,0,0,0,0,0,0,0,TOX27058,CCOC(=O)CCC(C)=O | |
| 0,0,0,,0,0,0,1,0,0,0,0,TOX27051,C=CC(C)=CCC=C(C)C | |
| ,,,,,,,0,,0,,,TOX2981,CCOc1c(N2CCOCC2)cnn(C)c1=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1726,NC(=O)c1ccccc1O | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX1721,O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46.O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 | |
| 0,0,0,0,1,0,0,,0,,0,0,TOX25772,CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 | |
| 0,0,0,,0,0,0,,1,,,0,TOX9534,Clc1cc(C(Cl)(Cl)Cl)cnc1Cl | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25776,Cc1cn[nH]c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25515,CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1 | |
| 1,0,0,0,1,1,0,0,0,0,0,0,TOX16514,C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1CC2 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX7072,[O-]c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX21514,CCCCC/C=C\CCC=O | |
| ,,,,,,,1,,1,,,TOX26152,COc1ccc(C=CC(=O)c2ccc(OC)cc2OC)cc1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX8726,CCCCCCCCCCCCCCOS(=O)(=O)[O-] | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX26750,CC(=O)N[C@@H]1C(O[C@H]2O[C@H](C(=O)O)C(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1C(C(=O)O)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3974,CS(=O)(=O)c1ccc(Cl)cc1 | |
| 0,,,,,,,,,1,1,,TOX9602,CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C | |
| ,,,,,,,0,,0,,,TOX25983,O=c1[nH]cnc2nc[nH]c12 | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX25182,Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1 | |
| 0,0,,0,0,0,0,,0,,0,0,TOX25180,NC(=O)CN1CC(O)CC1=O | |