| 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,TOX3020,CCN1C(=O)NC(c2ccccc2)C1=O | |
| 0,0,0,,0,0,0,,0,,,0,TOX25236,NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | |
| 0,0,0,,0,,,,,0,,,TOX26529,CCCCCCCCCCOCC(O)CN | |
| 0,0,,0,,,0,,0,0,0,0,TOX26525,COc1cc(O)cc(O)c1 | |
| 0,0,0,0,,0,0,0,0,0,0,0,TOX26523,O=C(O)[C@H](O)c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX22632,CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1888,CCCC(C)=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX21464,N#CCCNCCC#N | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX2968,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX9559,O=C1C(N(CO)C(=O)NCO)N(CO)C(=O)N1CO | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX4786,O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O | |
| 0,0,0,,,,,1,,0,,,TOX12372,CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25530,CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | |
| 1,0,0,,0,,0,0,,0,,0,TOX25534,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX7019,CCCCCCCCCCCCCC(=O)OC | |
| 1,1,0,,1,0,0,1,0,0,,1,TOX3706,C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX25007,O=[N+]([O-])c1ccc([As](=O)(O)O)cc1 | |
| 1,1,0,,1,,0,,0,,0,0,TOX26647,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-] | |
| 0,0,0,0,0,0,1,0,0,0,0,0,TOX20284,O=C(O)Cc1c(Cl)ccc(Cl)c1Cl | |
| 0,,0,,0,0,0,0,0,0,,0,TOX7247,CC(C)(O)c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24619,CCCCCCCCNC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX7312,CC(O)COc1ccccc1 | |
| 0,0,0,,1,0,0,0,0,0,0,0,TOX766,CC(C)OC(=O)Nc1ccccc1 | |
| 0,0,1,,,0,,,0,,,1,TOX26236,CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12 | |
| 0,0,0,0,1,0,0,0,0,0,0,0,TOX6265,CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1 | |
| 0,0,0,0,0,0,0,0,0,1,0,0,TOX6266,O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX3187,CNC1(c2ccccc2Cl)CCCCC1=O | |
| 0,0,1,1,0,0,0,,0,0,,0,TOX12417,CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX546,NC(=S)C(N)=S | |
| 0,0,0,0,0,0,1,0,0,0,0,0,TOX26501,O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX14816,CNC(=O)/C=C(\C)OP(=O)(OC)OC | |
| 0,0,,,1,1,0,0,0,0,,0,TOX7608,CCNc1nc(Cl)nc(NC(C)(C)C)n1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX5668,COC(=O)c1ccc(C)cc1 | |
| 0,0,0,0,1,0,0,0,0,0,0,0,TOX5662,CC(=O)C=Cc1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1764,CC(O)CN | |
| 0,0,,0,,0,0,0,0,0,0,0,TOX25887,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX20540,COC(=O)[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-] | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX28901,C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O | |
| 0,0,0,0,,0,0,,0,0,,1,TOX28909,CO[C@H]1CC(O[C@H]2C[C@H]([C@H]3O[C@](C)(O)[C@H](C)C[C@@H]3C)O[C@H]2[C@]2(C)CC[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H]5O[C@](O)(CC(=O)[O-])[C@@H](C)[C@H](OC)[C@H]5OC)O4)O3)O2)O[C@@H](C)[C@@H]1OC | |
| 0,0,,,0,0,0,,0,,,0,TOX25082,C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12 | |
| 0,0,0,,0,0,,,,0,,,TOX25085,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | |
| 0,0,,,,0,0,,0,,1,1,TOX3545,Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)[O-])cc3ccccc23)c1O | |
| 1,0,0,0,1,0,0,0,0,0,0,0,TOX3540,CN(C)C(=O)Oc1ccc[n+](C)c1 | |
| 0,0,0,0,0,1,0,0,0,0,0,0,TOX7036,CC(C)(CO)CO | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX24428,CO[Si](CCCS)(OC)OC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3724,O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24423,C[N+](C)=CCl | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24425,COC(=O)CCC(=O)O | |
| 0,,,,,0,,1,,,1,1,TOX419,CCCC[Sn](CCCC)(OC(C)=O)OC(C)=O | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX26261,NC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | |
| 0,0,0,0,0,0,1,,0,0,0,0,TOX27248,Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccncc1)C(=O)N3CC2 | |
| 0,0,0,1,0,0,0,1,0,0,0,0,TOX20736,CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CO2 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX20739,C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O | |
| 0,0,0,,0,0,,,0,,0,0,TOX28596,CCC(=O)[N-]S(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1 | |
| 0,0,0,,0,0,0,0,0,0,0,0,TOX24631,CC(=O)CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 | |
| ,,,,,,,,,1,,,TOX31681,Nc1cc(C(F)(F)F)ccc1S | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27818,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27811,CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1.CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1.O=S(=O)(O)CCS(=O)(=O)O | |
| 0,0,,0,,0,0,,0,,0,,TOX700,N[C@@H](Cc1cnc[nH]1)C(=O)O | |
| 0,0,1,,0,0,0,1,0,1,1,,TOX707,NNc1nc(-c2ccccc2)cs1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX18926,O=C(OCc1ccccc1)C(=O)OCc1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX6652,CC(C)c1ccc(C(C)C)cc1 | |
| 0,0,,0,0,0,0,0,0,0,,0,TOX835,COC(=O)NN | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26073,O=C(O)CNC(=O)c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX7525,CCCCC(CC)C(=O)[O-] | |
| 0,1,,,,,,,0,,,,TOX27381,CCCOc1sc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c(C)c1Br | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27285,O=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)OCCO2 | |
| 0,0,,0,,0,0,0,0,0,,0,TOX2825,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX2822,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1902,BrCCCBr | |
| 0,,0,0,0,0,0,0,0,0,,,TOX9776,CCCCCCCCCCCCCOS(=O)(=O)[O-] | |
| 0,1,0,0,1,0,0,0,0,0,0,0,TOX1292,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C | |
| 1,1,,,1,1,,0,0,,,1,TOX26922,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX16690,CC(C)COC(=O)CCCCC(=O)OCC(C)C | |
| 0,1,0,,,,1,0,1,0,1,,TOX28924,Cc1ccc2c(Cl)cc(Cl)c(O)c2n1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX13754,C=CC(=O)NC(C)C | |
| ,,,,,,,0,,0,,,TOX23839,C[C@H]1CCC[C@@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1 | |
| 0,0,0,,,0,,1,0,0,0,0,TOX5595,C=CC(=O)NCNC(=O)C=C | |
| 0,0,1,,1,0,0,0,0,0,0,0,TOX26242,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1 | |
| 0,0,0,0,0,0,0,1,0,0,0,0,TOX4072,CN(C)C(=O)C(c1ccccc1)c1ccccc1 | |
| 0,,0,,,0,0,0,,1,1,1,TOX6137,Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX25293,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX4283,CCOCC(C)O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX583,C=CC(=O)OCC | |
| 0,0,,,0,0,0,1,1,0,1,0,TOX857,CNc1ncnc2[nH]cnc12 | |
| 0,0,0,0,0,0,0,,0,,,0,TOX3088,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX7504,C=C(C)C(=O)OCCN(C)C | |
| 0,0,0,0,0,0,0,,0,,,,TOX25671,CC(C)NCC(O)COc1ccccc1-n1cccc1 | |
| 0,0,0,1,,0,0,,0,0,,0,TOX27362,CCOC(=O)[C@]1(c2ccccc2)Oc2ccccc2[C@@H]1N | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX2842,Cc1ncsc1CCCl | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX6033,CCCCC(CC)COS(=O)(=O)[O-] | |
| 0,,,0,,0,0,0,0,0,0,0,TOX5628,Cc1c(N)cccc1[N+](=O)[O-] | |
| 0,0,0,,0,0,1,0,0,0,0,0,TOX26908,N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O | |
| 0,0,1,0,,0,0,1,0,1,0,1,TOX25849,Oc1c(Br)cc(Br)c2cccnc12 | |
| 0,0,,0,,0,0,,0,,0,0,TOX28942,CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1 | |
| 0,0,0,0,0,0,0,,0,0,,0,TOX4683,CCCCOC(=O)c1ccccc1N | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX7344,O=C1CCCCCCCCCCCN1 | |
| 0,,0,0,0,0,0,0,0,0,0,0,TOX25594,Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1 | |
| 0,,0,0,0,0,0,,0,,0,0,TOX25596,C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.O=C(O)c1cc(S(=O)(=O)O)ccc1O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX4991,ClC=CCl | |
| 0,0,0,0,0,0,0,0,0,1,0,0,TOX15592,CCCCCCCC/C=C/CCCOC(C)=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26739,NCCNC(=O)c1ccc(Cl)cn1 | |
| 0,0,0,,0,0,0,,0,,0,0,TOX26730,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CS[C@H]12)c1csc(N)n1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX26736,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O | |
| 0,0,,0,0,0,0,,0,,0,0,TOX26224,OC[C@H]1O[C@H](O[C@@]2(CO)O[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | |
| 0,0,,0,0,0,0,0,0,0,0,,TOX26221,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27177,Cc1ccc(-c2ccccc2)cc1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX28888,O=P([O-])([O-])OC(CO)CO | |
| 0,0,0,,,0,,0,0,0,,0,TOX28775,CC(C(O)c1ccccc1)N(C)CCOC(c1ccccc1)c1ccccc1 | |
| 0,0,1,,,0,,,0,0,0,0,TOX28772,O=C1NC2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX5010,OC(CCl)CCl | |
| 0,0,0,0,0,0,0,0,0,0,1,0,TOX24508,Cl[Ba]Cl | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX74,NCC1(CC(=O)O)CCCCC1 | |
| 0,,0,0,,0,0,0,0,0,,0,TOX3317,CN1CCN2c3ccccc3Cc3ccccc3C2C1 | |
| ,,,,,,,0,,0,,,TOX3315,C[C@](N)(Cc1ccc(O)cc1)C(=O)O | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX3310,CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I | |
| 0,0,,,,0,0,0,0,,,0,TOX7567,CC(C)(CCl)C(=O)Cl | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX308,ClCc1ccccn1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX309,ClCc1cccnc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27618,CC1CCC(=O)O1 | |
| 0,0,0,0,0,0,0,,0,,,0,TOX2861,CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX2868,NS(=O)(=O)c1cc2c(cc1Cl)NC(CC1CCCC1)NS2(=O)=O | |
| 0,0,0,0,0,0,0,1,0,0,0,0,TOX26696,CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12.O=C(O)CC(O)(CC(=O)O)C(=O)O | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX26695,CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 | |
| ,,,,,,,0,,0,,,TOX667,NCC(=O)O | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX24996,CC1CC(=O)CC(C)(C)C1 | |
| 0,0,0,0,1,0,0,0,0,0,0,0,TOX1258,CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1255,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1789,NC(=O)c1ccccc1N | |
| 0,0,0,0,0,0,1,0,0,0,1,0,TOX3742,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O | |
| 1,,0,,,0,0,,0,,1,0,TOX26659,CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C | |
| 0,0,,,,0,0,,0,0,0,0,TOX22477,Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1 | |
| 0,0,1,0,0,0,,,0,0,,0,TOX26207,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1.O=C(O)CC(O)(CC(=O)O)C(=O)O | |
| 0,0,0,,0,0,0,,0,,0,0,TOX26206,O=C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1 | |
| 0,0,0,,,0,,,0,,,0,TOX26751,C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX4316,CNC(=O)N(C)c1nnc(C(C)(C)C)s1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX21460,O=C(O)c1cccc(C(F)(F)F)c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX7122,COC(OC)OC | |
| 0,0,0,,0,0,0,0,0,0,0,0,TOX27159,Cc1ccc(OC(=O)CC(C)C)cc1 | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX27157,CCCC(=O)C(CC)Sc1ccoc1C | |
| ,,,,,,,0,,0,,,TOX31564,COc1cc(/C=C/C(N)=O)cc(OC)c1OC | |
| ,,,,,,,0,,0,,,TOX31562,Nc1ncnc2c1ncn2Cc1c(F)cccc1Cl | |
| ,,,,,,,0,,0,,,TOX31628,Nc1ccc(C(=O)N2CC3CC(CN(Cc4ccccc4)C3)C2)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX2975,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O | |
| 0,0,0,0,0,0,0,1,0,0,0,0,TOX1442,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O | |
| 0,0,0,0,0,0,0,,0,,,,TOX28578,CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25128,COc1ccc(C(=O)N2CCCC2=O)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX25127,C=CCc1ccccc1OCC(O)CNC(C)C | |
| 1,0,1,,1,1,0,1,1,0,1,0,TOX57,Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX28752,Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX7133,CCOP(=S)(S)OCC | |
| 0,0,,0,,0,0,,0,0,0,0,TOX893,CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1 | |
| 1,0,0,0,0,0,0,0,0,0,0,0,TOX4662,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43 | |
| ,,,,,,,0,,0,,,TOX23848,Cc1cccc(OCC(O)CNC(C)(C)C)c1C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX22254,CCCCCCCCCCCCCCCC(=O)NCCO | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27093,CCCCCC#CC(=O)OC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1056,O=NN1CCOCC1 | |
| 0,0,0,,1,1,0,0,0,0,0,0,TOX17715,COC(OC)(C(=O)c1ccccc1)c1ccccc1 | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX9688,[Fe+2] | |
| 0,,0,0,0,0,0,0,0,0,0,0,TOX3109,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX15620,CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C | |
| 0,0,0,0,0,0,0,0,0,0,1,0,TOX14972,Cc1ccc(C(C)C)c(O)c1 | |
| 0,0,0,0,0,0,0,0,0,,0,0,TOX29275,CCC(C)(C)CC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX29278,BrCCOc1ccccc1 | |
| 0,0,0,0,0,,,1,,,1,1,TOX27132,CSCCCN=C=S | |
| ,,,,,,,,,1,,,TOX31542,CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/Nc1cccc(-c2cccc(C(=O)O)c2)c1O | |
| 0,0,0,,0,0,0,,0,0,0,,TOX5421,O=C(NO)c1ccccc1 | |
| 0,,0,,0,,,1,0,,0,,TOX4616,Cl[V](Cl)(C1C=CC=C1)C1C=CC=C1 | |
| ,,,,,,,0,,0,,,TOX31602,CN(C)CCN1CCN(c2cccc(Cl)c2)C1=O | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX5763,O=[N+]([O-])c1ccccc1CCO | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1426,NC(N)=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25812,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24765,CC(=O)OCC=Cc1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1841,CNc1ccccc1 | |
| 0,0,0,0,,0,0,0,0,0,0,0,TOX349,COc1ccc(N)c(C)c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX8663,CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC | |
| 0,0,0,,0,0,0,0,1,0,0,0,TOX5279,C=C(C#N)C(=O)OCC | |
| 0,,1,,,0,,,0,,,1,TOX27304,NC(=O)N1C(=O)C(C(=O)c2cc(Cl)cs2)c2cc(F)c(Cl)cc21 | |
| ,,,,,,,,,0,,,TOX20652,C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1C32OO4 | |
| 0,,0,0,0,0,0,1,0,1,,,TOX26439,CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1 | |
| 0,0,0,1,0,0,,1,,0,0,1,TOX26437,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX26430,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX26054,COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O | |
| 0,0,1,0,1,1,0,1,0,0,1,1,TOX1219,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX7321,O=S(=O)([O-])c1ccc(O)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX2741,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25687,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC | |
| ,,,,,,,,,0,,,TOX25681,C[C@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@@H](C)N1 | |
| 0,0,0,,0,0,0,0,0,0,0,0,TOX25682,CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25688,O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 | |
| 0,0,0,0,,0,0,0,0,0,0,0,TOX646,c1ccoc1 | |
| 1,0,1,0,1,1,0,,0,,0,0,TOX2562,Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX5240,C=CC1CO1 | |
| 0,0,0,0,0,0,0,1,0,0,0,0,TOX6536,O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12 | |
| 0,0,0,0,1,0,0,,0,,0,0,TOX25355,CC[C@H](C)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSC([C@H](N)[C@H](C)CC)=N1)C(=O)N[C@@H]1CCCCNC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](CCCN)NC1=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX21425,CCC/C=C/C=O | |
| 0,,,,0,,,,1,,,1,TOX21422,Cc1cc(=O)oc2cc(N(C)C)ccc12 | |
| 0,0,1,0,0,0,0,0,0,0,0,0,TOX27444,Cc1ccc2c(c1)CCCN2 | |
| 0,0,0,0,0,0,0,0,0,0,1,0,TOX27113,CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OCC[C@H]21 | |
| 0,0,0,0,0,0,0,0,0,,0,0,TOX28822,CN(C)CCc1c[nH]c2ccccc12 | |
| 0,0,0,,,0,,0,0,0,0,0,TOX25165,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25166,CCN(CC)CC(=O)Nc1c(C)cccc1C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX28797,CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1 | |
| 0,0,0,0,,0,0,1,0,0,0,0,TOX2172,CNC(=O)Oc1ccc(N(C)C)c(C)c1 | |
| 0,0,0,0,,0,0,0,0,0,0,0,TOX24747,CCCCNP(N)(N)=S | |
| 0,0,0,0,0,0,0,1,0,0,,0,TOX18855,Fc1cccc(Cl)c1CCl | |
| 0,0,0,0,1,0,0,,0,,0,0,TOX26630,Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1 | |
| 0,0,,0,0,0,0,,0,,0,0,TOX26186,O=C(CCCN1CCN2CCCC2C1)c1ccc(F)cc1 | |
| 0,1,0,0,,1,,,1,1,0,1,TOX27325,Cc1nc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)/C=C/c4ccc(F)cc4)CC2)CC3)no1 | |
| 0,,,,,0,,,,,1,,TOX27320,CCN1CCC2(CC1)COc1cc3c(cc12)N(C(=O)c1ccc(-c2ccc(-c4nnc(C)o4)cc2C)cc1)CC3 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24490,COC(=O)c1sccc1S(N)(=O)=O | |
| 0,0,0,0,1,,,0,1,0,,1,TOX28492,O=C(NS(=O)(=O)/C=C/c1cccs1)c1ccc(F)cc1Br | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24356,OCCNCc1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX2543,CC(=O)Nc1ccccc1 | |
| 0,0,1,0,0,0,0,,0,0,,0,TOX5269,CCNc1cc(O)ccc1C | |
| 0,,,,,0,,,,1,,0,TOX624,CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3] | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX627,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | |
| 0,0,0,,0,0,0,,0,,0,,TOX12578,CS/C(C)=N/OC(=O)N(C)SN(C)C(=O)O/N=C(\C)SC | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX12579,CCCCOCCOC(=O)COc1nc(Cl)c(Cl)cc1Cl | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX12577,Cc1c(F)c(F)c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX6514,O=C1NC(=O)c2ccccc21 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX194,OB(O)O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3632,O=C(O)[C@H](O)[C@@H](O)C(=O)O | |
| 0,0,0,0,0,0,0,,0,,,0,TOX3149,CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I | |
| 0,0,0,0,1,0,0,1,0,0,1,0,TOX23761,O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX23763,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX21405,NC(=O)c1ccc([N+](=O)[O-])cc1Cl | |
| 1,0,0,0,,0,0,0,0,0,0,0,TOX27463,O=C1CC2CC1C1CCCC21 | |
| ,,,,,,,0,,0,,,TOX31586,Cc1[nH]cnc1-c1ccc(Cl)cc1 | |
| 0,0,0,,,0,,,0,,,,TOX26843,Cc1cc(O)c2c(c1)O[C@@]1(C)CC[C@H]3C(C)(C)CCCC34CO[C@@H]2[C@H]41 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1547,CC(=O)CCl | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX26846,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC)[C@@H]1OC | |
| 0,0,0,0,0,0,0,0,0,0,1,0,TOX1395,CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1396,CN1C(=O)OC(C)(C)C1=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24727,CN(C1CCCCC1)C1CCCCC1 | |
| 0,0,0,0,,,0,0,0,0,0,0,TOX6701,Cc1ccc(S(=O)(=O)O)cc1 | |
| 1,0,0,,,0,0,1,0,0,,0,TOX26470,COc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1 | |
| ,,,,,,,0,,0,,,TOX26474,CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21 | |
| 0,0,0,1,0,0,,0,0,1,,0,TOX4624,CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1 | |
| ,,,,,,,0,,0,,,TOX31449,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX20614,CC(=O)C(=O)[O-] | |
| 0,0,0,,,0,,,0,,1,1,TOX28610,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 | |
| 0,0,0,0,0,0,0,,0,,0,1,TOX28613,C1CN(P2(N3CC3)=NP(N3CC3)(N3CC3)=NP(N3CC3)(N3CC3)=N2)CCO1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX604,C1CC2OC2CC1C1CO1 | |
| 0,0,0,,,,0,1,0,0,,0,TOX12550,Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25461,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3616,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3615,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3612,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3613,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 | |
| 0,0,0,,0,0,0,,0,0,0,0,TOX23709,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26287,Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 | |
| 0,,,1,,,,,,,1,,TOX14042,CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC | |
| 0,0,0,0,,0,0,0,0,0,,0,TOX22151,COC(=O)/C=C/c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX20134,CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32 | |
| 0,0,0,0,,0,0,0,0,0,0,0,TOX14300,CC(=NC#N)N(C)Cc1ccc(Cl)nc1 | |
| 0,0,0,0,,0,0,,0,0,0,0,TOX28864,CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1374,BrC(Br)Br | |
| 1,0,0,,1,1,0,0,0,0,0,0,TOX1371,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | |
| 0,0,0,1,,,,1,,0,,0,TOX28132,COP(=O)(OC)O/C(=C\Cl)c1cc(Cl)c(Cl)cc1Cl | |
| 1,1,0,,0,0,0,0,0,0,0,0,TOX3260,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO | |
| 0,,0,0,0,,0,0,0,0,0,1,TOX156,N#CSCc1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX29370,c1cnccn1 | |
| 0,0,0,0,0,0,,0,0,0,0,0,TOX29372,O=c1[nH]cnc2ccccc12 | |
| 0,0,0,1,0,0,0,,0,,,0,TOX29376,O=c1cccccc1O | |
| ,,,,,,,,,0,,,TOX31462,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2 | |
| 0,0,0,0,1,0,0,0,0,0,0,0,TOX29097,CCCC[n+]1ccccc1.F[B-](F)(F)F | |
| ,,,,,,,0,,0,,,TOX31467,CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21 | |
| 0,0,,0,0,0,0,,0,,0,0,TOX20635,c1ccc(-c2ccccn2)nc1 | |
| 0,0,0,0,0,0,0,1,0,0,0,0,TOX21615,CSc1nc(N=[N+]=[N-])nc(NC(C)C)n1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24131,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1 | |
| 0,0,,,1,1,0,,0,0,1,0,TOX5431,Oc1cccc(Nc2ccccc2)c1 | |
| 0,0,1,0,0,0,0,0,0,0,0,0,TOX5863,CCOc1ccccc1N | |
| 0,0,0,0,0,0,0,,0,,1,0,TOX25669,CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX2588,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1 | |
| 0,0,1,,1,0,0,0,0,0,1,0,TOX14518,CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25444,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1215,NC(=O)c1cnccn1 | |
| 0,0,,0,,0,0,,0,0,,0,TOX26801,CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | |
| ,,0,,1,0,1,,,,,1,TOX26808,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@@]312 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX20154,C=C(C)C(=O)NCCCN(C)C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX20152,OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O | |
| 0,0,0,,,0,,,0,0,,0,TOX28846,CC[C@H](OC(C)=O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1 | |
| 0,0,0,0,1,0,0,,0,,0,0,TOX28849,CC(C)=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C.O=C(O)CCC(=O)O | |
| 0,0,1,,,,0,1,1,0,1,0,TOX1138,Nc1ccc(N)cc1 | |
| 0,0,0,0,0,0,,0,0,,,0,TOX2592,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1 | |
| 0,0,0,0,0,0,0,0,,0,0,0,TOX12077,O=[Se]([O-])[O-] | |
| 0,0,1,1,0,0,0,0,0,0,0,0,TOX4211,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX4664,CCCC=NO | |
| 0,,0,,,0,,,0,0,,0,TOX28887,CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1 | |
| ,0,,,0,0,0,1,0,0,0,0,TOX29330,O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1 | |
| 0,0,,1,,0,0,0,0,0,1,0,TOX4235,C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1 | |
| 0,0,1,0,,0,0,0,0,0,0,0,TOX933,NNC(=O)c1cccnc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25934,Cc1ncc([N+](=O)[O-])n1CC(C)O | |
| ,,,,,,,0,,0,,,TOX25933,CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX1904,CCCCN | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX6067,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX6064,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 | |
| 0,0,1,,1,0,0,0,1,0,,0,TOX7888,c1ccc(-c2ccc(-c3ccccc3)cc2)cc1 | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX5481,CC(C)S | |
| 1,0,0,,0,0,0,,0,,0,0,TOX26829,OCCO[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O | |
| ,,,,,,,0,,0,,,TOX26828,O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1 | |
| ,,,,,,,1,,0,,,TOX26823,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C | |
| 0,0,0,,0,0,,,,,1,0,TOX26354,C=CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC | |
| ,0,0,0,0,0,0,0,0,0,0,0,TOX27196,CC1CCc2nccnc21 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX6535,O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O | |
| 0,0,0,0,,0,0,,0,,0,,TOX24214,C[N+]1(C)[C@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@@H]1[C@H]1O[C@@H]21 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX25357,OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 | |
| ,,,,,,,,,0,,,TOX2683,Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX9815,CCCC(CC)CCCCCCCN | |
| 0,0,0,0,0,0,0,0,0,,,0,TOX5300,CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1 | |
| 1,1,0,,1,1,0,,0,,1,,TOX28590,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C | |
| 0,0,0,,0,0,0,,0,,0,0,TOX26102,O=C(O)c1ccc(NC2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX29333,C[C@H]1[C@@H](c2ccccc2)N=C(O)N1C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26108,CC(=O)NC(=O)c1ccccc1O | |
| ,,,,,,,0,,0,,,TOX31425,CC(C)NC(=O)c1ccc(C=O)cc1 | |
| ,,,,,,,0,,0,,,TOX31424,CCCCOCCOC(=O)c1cccnc1 | |
| 0,,0,0,1,,0,0,0,0,1,0,TOX21653,COC(=O)c1c(C)cc(O)c(C)c1O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27769,NCCc1cc[nH]n1 | |
| 0,0,0,0,0,0,0,,0,0,,0,TOX27765,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25624,OCC(O)CN1CCN(c2ccccc2)CC1 | |
| 0,0,0,,,0,0,0,0,0,1,1,TOX3411,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1 | |
| ,,,,,,,0,,0,,,TOX3414,NCCC(O)(P(=O)(O)O)P(=O)(O)O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1754,CC1(C)NC(=O)NC1=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24680,NCCCN(CCO)CCO | |
| 0,0,0,0,1,0,0,1,0,0,0,0,TOX1671,NC(=O)C(Cl)(Cl)Cl | |
| 0,0,0,,,,,,0,0,1,0,TOX1679,CC(=O)C(Cl)(Cl)Cl | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX4500,Nc1cc(S(=O)(=O)O)ccc1O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX7262,c1ccncc1 | |
| 0,0,0,,0,0,0,0,0,,1,,TOX24536,CC(=O)c1cc(C(C)(C)C)cc2c1CCC2(C)C | |
| 1,0,0,0,0,0,0,0,0,0,,0,TOX26599,CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1 | |
| 0,0,0,0,1,1,0,,0,,0,0,TOX26597,N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O | |
| 0,0,1,,1,0,,,0,0,0,0,TOX24412,CC1CN(c2ccccc2)NC1=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24948,COC(=O)c1cc(Cl)ccc1[N+](=O)[O-] | |
| 0,0,1,1,0,0,0,1,0,0,1,0,TOX28999,Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1 | |
| 0,0,0,,,0,0,1,,1,,1,TOX24940,C=CC(=O)OCC1CC2CC1C1CCC(COC(=O)C=C)C21 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX28990,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 | |
| 0,,1,1,,,,1,0,1,,,TOX9871,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 | |
| 0,0,0,0,1,1,0,0,0,0,,0,TOX2409,O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1 | |
| 0,0,0,0,1,1,0,1,0,0,,0,TOX2406,O=C(c1ccccc1)c1ccc(O)cc1O | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX5367,Nc1nnc(N)[nH]1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX13433,COC1=CC(=O)OC(CCc2ccccc2)C1 | |
| 1,0,0,1,0,0,0,0,0,0,0,0,TOX14769,CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1 | |
| 0,0,,,0,0,,0,0,0,,0,TOX3756,CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21 | |
| 1,0,1,,0,0,0,0,0,,0,0,TOX3753,O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 | |
| 0,0,0,0,1,0,0,0,0,0,0,0,TOX17236,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX26164,Cc1cccc(C)c1NC(=O)NC1=CCCN1C | |
| 0,0,1,,0,,,1,,,1,,TOX5565,CNc1ccc(O)cc1.CNc1ccc(O)cc1 | |
| 0,0,0,0,0,0,0,0,0,,0,0,TOX21671,CC1=CC[C@@H]2C[C@H]1C2(C)C | |
| 1,1,0,,1,1,0,,0,,0,0,TOX26782,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX5879,O=C(O)C=Cc1ccc(C=CC(=O)O)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,1,0,TOX25486,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O | |
| 0,,,,,,0,1,,1,,,TOX9662,CCCCCCCC[Sn](Cl)(Cl)CCCCCCCC | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX28694,C1CCNCC1.O=c1[nH]cnc2[nH]cc(CN3CCCCC3)c12 | |
| 0,0,0,0,0,0,,,1,0,0,,TOX3434,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O | |
| 0,0,0,1,0,0,0,1,0,0,0,0,TOX241,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O | |
| 0,0,0,0,1,0,0,0,0,0,0,0,TOX249,CNC(=O)Oc1cccc2c1OC(C)(C)C2 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX22521,Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-] | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX26575,OC[C@@H](O)[C@H]1O[C@@H]2O[C@@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1921,OCC#CCO | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX24780,Cc1cc(Cl)c(C)cc1Cl | |
| 0,,1,,,,,1,0,,1,1,TOX24966,CC(C)CC(C)N(c1ccccc1)c1ccc(N)cc1 | |
| 0,,1,,0,0,0,0,0,0,0,0,TOX24963,CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX2640,C[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | |
| 0,0,0,0,0,0,0,0,0,1,,0,TOX5692,C=CC(=C)CCC=C(C)C | |
| 0,0,1,0,0,0,0,0,0,0,0,0,TOX28423,c1ccc2cc(CC3=NCCN3)ccc2c1 | |
| 0,0,1,,1,1,0,0,0,0,,0,TOX2425,O=C(c1ccc(O)cc1)c1ccc(O)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX12631,COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3591,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1 | |
| 0,0,0,0,0,0,0,1,0,0,0,0,TOX7069,CCC(C)CO | |
| ,0,1,,,0,0,1,1,0,1,0,TOX4906,O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27543,COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C | |
| 0,1,1,0,0,,1,1,0,1,,1,TOX3907,c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13 | |
| 1,0,1,,1,1,0,1,1,0,1,0,TOX3902,c1ccc2cc3c(ccc4ccccc43)cc2c1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX25992,C[C@@H]([C@H](O)c1ccccc1)N(C)C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX512,CN(C)C(=O)Cl | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX24452,BrCCCCCCBr | |
| 0,0,1,0,0,0,,0,,0,1,0,TOX22509,CC(C)CC(=O)C1C(=O)c2ccccc2C1=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX22507,NC(=O)Nc1ccccc1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX25225,O=P([O-])(O)C(Cl)(Cl)P(=O)([O-])O | |
| 0,0,0,0,0,0,0,,0,0,,0,TOX24742,NCCOCCOCCN | |
| 0,,0,0,1,,,,0,,0,1,TOX26557,O=C(O)Cn1c2ccccc2c(=O)c2ccccc21 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX6998,CC(C)CC(=O)CC(C)CC(C)C | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX637,C=O | |
| 1,1,0,,,,,,,0,,0,TOX26889,C[C@]12Cc3nonc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O | |
| 0,0,0,0,0,0,0,0,0,0,0,1,TOX26888,Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21 | |
| ,,,,,,,0,,0,,,TOX26887,CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@H]2O)OC[C@@]1(C)O | |
| 0,0,0,,0,0,0,,0,0,,0,TOX27686,CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OC(=O)C[C@H]21 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX24903,CCOC(=O)/C=C(\C)O[Ti](O/C(C)=C/C(=O)OCC)(OC(C)C)OC(C)C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX12611,CCCSP(=O)(OCC)SCCC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25508,C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1 | |
| 0,0,0,,,0,1,1,0,1,1,1,TOX3719,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3712,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX2977,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O | |
| ,,,,,,,0,,0,,,TOX31482,O=C(O)c1ccccc1NCCc1ccccc1 | |
| ,,,0,0,0,0,0,0,0,0,0,TOX1740,CCCCO | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX4512,Nc1cccc(C(F)(F)F)c1 | |
| 0,0,1,0,0,0,0,0,0,0,0,0,TOX755,NNC(=O)c1ccncc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX757,O=C(O)c1ccncc1 | |
| 0,,,1,,,,1,0,1,1,,TOX27869,Oc1ccc(C2(c3ccc(O)cc3)CC3CC2C2CCCC32)cc1 | |
| 0,0,0,0,0,0,,0,0,0,0,0,TOX3386,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX3388,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 | |
| 0,1,0,0,1,1,0,0,0,1,1,1,TOX576,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX14465,CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1 | |
| 1,1,0,1,1,0,0,1,0,0,0,0,TOX3037,C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 | |
| ,,,,,,,0,,0,,,TOX30270,COC(=O)C=C(C)N | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX9652,C=CC(=O)OC(C)(C)C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX9655,CC1(C)CC(O)CC(C)(C)N1 | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX1899,Cc1ccccn1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1894,OC1CCCCC1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX7803,CCN(CCN)c1cccc(C)c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX21719,CC1=NN(c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)C(=O)C1/N=N/c1ccc(S(=O)(=O)[O-])cc1 | |
| ,,,,,,,0,,0,,,TOX24299,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24927,CCCCC(CC)CO[PH](=O)OCC(CC)CCCC | |
| 0,0,,1,0,0,0,,0,,,,TOX25529,Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX3551,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX7021,CCCCOCCOCCOC(C)=O | |
| 0,0,0,0,0,0,0,1,0,1,0,0,TOX146,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1 | |
| 0,0,1,,1,1,0,0,0,0,,0,TOX5892,c1ccc(Nc2cccc3ccccc23)cc1 | |
| 0,0,1,0,0,0,0,0,0,0,0,0,TOX24532,O=c1c2ccccc2c(=O)c2c1cc(Cl)c1[nH]c3c([nH]c12)c(Cl)cc1c(=O)c2ccccc2c(=O)c13 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26270,CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26275,NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26276,COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX12954,CC(C)(O)C(=O)O | |
| 0,0,0,0,0,0,0,0,0,0,1,0,TOX27279,CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C | |
| 0,0,1,,0,0,0,,0,0,,0,TOX27276,CNCc1ccc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1 | |
| 0,,0,,,0,,1,,1,,,TOX27271,Cc1cc(CCN2CCN(c3nsc4ccccc34)CC2)cc2c1NC(=O)CC2(C)C | |
| 0,0,1,,0,0,,1,0,0,1,1,TOX20720,Nc1cc(Cl)c(O)c(Cl)c1 | |
| 0,,0,,,1,1,1,,1,,,TOX20725,O=C(O)c1ccc([Hg]Cl)cc1 | |
| 0,,0,0,0,0,,,0,,0,0,TOX2578,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O | |
| ,,,,,,,,,0,,,TOX25941,CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24606,Cc1ccc(NC(=O)N(C)C)cc1NC(=O)N(C)C | |
| 0,0,0,0,1,0,0,,0,,0,0,TOX27806,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O | |
| 0,0,0,0,0,0,0,,0,1,,0,TOX6251,c1ccc(P(c2ccccc2)c2ccccc2)cc1 | |
| 0,,0,0,0,0,0,0,0,0,0,0,TOX3059,Nc1nc(=O)[nH]cc1F | |
| 1,0,,,,0,,1,0,1,,1,TOX3051,CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O | |
| 0,0,0,,1,0,0,0,0,0,,0,TOX6664,SCc1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25262,CCC1(CC)C(=O)C=CNC1=O | |
| 0,0,1,0,0,0,0,0,0,0,0,0,TOX25267,COc1c2occc2c(OC)c2c(=O)cc(C)oc12 | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX557,O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26047,Cc1c(I)c(=O)n(-c2ccccc2)n1C | |
| 0,0,1,0,0,0,0,1,0,0,1,0,TOX1236,Nc1ccc(NCCO)c([N+](=O)[O-])c1 | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX27641,CCCCCCCCCCCCOC(C)=O | |
| 0,0,0,,,0,0,,0,,0,0,TOX12389,CC(C)=CCC/C(C)=C/CC/C(C)=C/CO | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX26062,C=C(Nc1ccc(OCC)cc1)Nc1ccc(OCC)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1287,O=C1CCC(=O)O1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX5671,C=CC(C)=O | |
| 0,0,0,0,0,0,0,,0,,1,0,TOX25898,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX25891,CC(N)CCCC(C)(C)O | |
| 1,1,0,0,1,1,0,,0,,,1,TOX28911,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C | |
| 0,,0,,0,,,,0,,,1,TOX28919,CCCC1([C@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC)CCC1 | |
| 0,0,1,0,0,0,0,0,0,0,,0,TOX25090,OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25093,O=C(O)CCc1nc2ccccc2[nH]1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX1482,CC(C)=O | |
| 0,0,0,0,0,0,0,,0,,,0,TOX28811,COc1cc(C[C@H](C)N)c(OC)cc1C | |
| 0,,0,,,0,,1,,,1,,TOX15708,Cc1cc(OCCOCC[N+](C)(C)Cc2ccccc2)ccc1C(C)(C)CC(C)(C)C | |
| 0,0,0,0,,0,0,0,0,0,,0,TOX15305,CCCC/C=C/CCCCO | |
| 0,0,0,1,0,0,0,1,0,0,0,0,TOX122,COP(=S)(OC)SCn1nnc2ccccc2c1=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX121,[N-]=[N+]=[N-] | |
| 0,0,1,1,1,0,0,,1,,1,0,TOX26255,C(=Cc1ccncc1)c1ccccc1 | |
| 0,0,,0,0,0,,,0,,,0,TOX26250,CCOC(=O)c1cc(-c2ccccc2)nc2ccc(C)cc12 | |
| 0,0,1,,,0,,,0,0,,0,TOX27257,c1ccc(C(O[C@@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24624,C=CC(=O)OCCCCCCCC | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX28705,O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX28700,CCOC(=O)c1ncn2c1CN(C)C(=O)c1c(I)cccc1-2 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX27823,[2H]C([2H])([2H])[C@H](N)Cc1ccccc1.[2H]C([2H])([2H])[C@H](N)Cc1ccccc1 | |
| ,,,,,,,0,,0,,,TOX3140,CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1461,[Zn+2] | |
| 0,0,0,1,0,0,0,0,0,0,1,0,TOX12113,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX6645,Cc1ccc(C(C)C)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX2549,CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I | |
| 0,1,0,0,0,1,,,0,,1,1,TOX4866,CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX21280,CC1(C)CC(O)CC(C)(C)N1[O] | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27624,C=CCCCCCCCCC(=O)OCCCC | |
| 0,,0,1,,0,,1,,,1,,TOX21759,CCCCCCCCCCCCCCCC[N+](C)(C)CC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX21756,CCNC(=O)C(C)OC(=O)Nc1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26394,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1 | |
| 0,,,0,1,0,0,1,0,0,1,,TOX6000,O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O | |
| 0,0,0,0,,0,,1,0,,1,,TOX9762,CCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1 | |
| ,,,,,,,0,,0,,,TOX25874,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O | |
| 0,1,,,,1,,,,,,,TOX22224,Oc1ccccc1[Hg]Cl | |
| 0,0,0,0,1,0,0,,0,,0,0,TOX25873,C[C@@H]1O[C@@H]1P(=O)([O-])[O-] | |
| 0,1,0,1,,,1,1,0,0,,1,TOX25701,N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@H]12 | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX25879,CC(=O)NCCCCCC(=O)O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25709,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1 | |
| 0,,0,,0,0,,,0,0,,0,TOX29313,O=C(O)CCCCCCCCCCCBr | |
| 0,0,0,0,0,0,0,,0,,,0,TOX28934,CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C | |
| 0,,0,0,0,0,0,,0,,0,0,TOX28937,C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1 | |
| ,0,,,0,0,0,0,0,0,0,0,TOX4696,C=C(C)C(=O)OCCCC | |
| ,0,0,0,0,0,0,0,0,0,0,0,TOX4692,CC(C)(C)OCC1CO1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24479,CCO[Si](CCCS)(OCC)OCC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX108,CC(=O)Oc1ccccc1C(=O)O | |
| 0,,,,,,,1,0,0,,1,TOX12580,CO/N=C(/C(=O)OC)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1 | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX5580,C=CCOC(=O)COCCC(C)C | |
| 0,,0,,0,,,,,,,,TOX15589,CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OC)(OC)OC | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX26238,CN(Cc1ccccc1)Cc1ccccc1 | |
| 0,0,0,0,1,0,0,,0,,0,0,TOX26728,O=C([O-])[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1.O=C([O-])[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 | |
| 0,0,0,0,0,0,,,0,,,0,TOX28894,CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24867,C=C(C)C(=O)OCC(C)(C)COC(=O)C(=C)C | |
| 1,1,,,,0,0,,,,0,0,TOX28890,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX593,CCN(N=O)C(N)=O | |
| 0,0,1,1,,,0,0,0,0,0,0,TOX3897,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1 | |
| 1,1,0,0,1,1,0,1,1,0,0,0,TOX3094,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX6141,O=C(O)CS | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX7579,OCCOCCOCCOCCOCCO | |
| 0,0,0,0,0,0,0,0,0,1,0,0,TOX5637,Cc1c(C(=O)O)cccc1[N+](=O)[O-] | |
| 0,0,0,,,0,0,,0,0,0,0,TOX22203,CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-] | |
| 0,0,0,,0,0,0,,0,0,1,0,TOX1246,Cc1cc(C(=C2C=CC(=N)C=C2)c2ccc(N)cc2)ccc1N | |
| 0,0,0,0,0,0,0,0,0,0,1,0,TOX1244,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C | |
| 0,0,0,1,0,0,0,0,0,0,0,0,TOX24455,C=C(C)C(=O)OCCCCCCOC(=O)C(=C)C | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX25585,NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H](c4ccccc4)S(=O)(=O)[O-])[C@@H]3SC2)cc1 | |
| 0,,,0,,,0,,0,,0,0,TOX25582,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O.COC(N)(CO)CO | |
| 0,0,0,0,1,0,1,0,0,0,0,0,TOX26216,Cc1nc(-c2ccc(Cl)cc2)oc1COC(C)(C)C(=O)O | |
| 0,,0,0,0,0,0,0,0,0,,0,TOX22051,Cc1ccccc1NC(=N)NC(=N)N | |
| 0,0,0,0,0,0,1,,0,,1,1,TOX2652,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX4045,CCOS(=O)(=O)OCC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27162,C=CC(=O)CCCCC | |
| 0,0,0,,,0,0,0,0,0,0,0,TOX27165,Cc1ccc2c(c1)OCC(=O)CO2 | |
| ,,,,,,,0,,0,,,TOX31515,CC(=O)N(CC(=O)N(C)C)c1ccccc1 | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX24848,C=CC(=O)NCOCC(C)C | |
| 0,0,0,0,0,0,,,0,,,0,TOX28569,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C | |
| ,,,,,,,0,,0,,,TOX31639,CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(C)CC1C(=O)O | |
| ,,,,,,,0,,0,,,TOX31636,CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1CC2 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1472,CCOC(=O)N(C)N=O | |
| 0,0,1,,,0,,,0,,1,,TOX2079,Oc1c(Br)c(Br)c(Br)c(Br)c1Br | |
| 0,0,1,,1,0,0,1,1,0,1,0,TOX68,Nc1ccc2c(c1)C(=O)c1ccccc1C2=O | |
| 0,0,,0,0,0,0,1,0,0,1,0,TOX64,Nc1ccc(O)c([N+](=O)[O-])c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX28741,CCCCCC1Nc2cc(C(F)(F)F)c(S(N)(=O)=O)cc2S(=O)(=O)N1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX7550,O=C([O-])CCl | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX9017,CC(C)CCCCOC(=O)c1ccccc1C(=O)OCCCCC(C)C | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX26022,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27375,O=C(O)c1ccccc1-n1cc(C(=O)O)c(=O)c2cc(Nc3c(F)cc(F)cc3Cl)c(Cl)cc21 | |
| 0,,0,1,0,0,0,0,0,,0,0,TOX21794,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26689,COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC | |
| 0,,1,0,0,,,1,1,0,1,1,TOX20682,COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX20688,C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)C(C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)C=CC=CC=CC=CCCC=CC=C[C@H](C)[C@@H](O)[C@H]1C)O2 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX28971,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC | |
| 0,0,,0,0,0,0,,0,0,,0,TOX28972,CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12 | |
| 0,,0,0,,0,0,1,,0,,1,TOX1264,O=[Se]=O | |
| 0,,,1,1,,0,,1,,0,0,TOX25831,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 | |
| 0,,0,,,0,0,0,0,,0,0,TOX678,Oc1cc2c(cc1O)[C@H]1c3ccc(O)c(O)c3OC[C@@]1(O)C2 | |
| 0,0,0,0,0,0,0,0,0,0,0,,TOX13673,COC(=O)CS | |
| 0,0,0,0,0,0,0,,0,0,,0,TOX5815,Cc1ccccc1C(OCCN(C)C)c1ccccc1 | |
| ,,,,,,,0,,0,,,TOX31575,ClCc1cccc(Cl)c1 | |
| ,,,,,,,0,,0,,,TOX31572,CCCC(CCC)(C(=O)OCC)C(=O)OCC | |
| ,,,,,,,0,,0,,,TOX31611,Fc1cc(Br)ccc1CBr | |
| ,,,,,,,0,,0,,,TOX31616,O=c1[nH]c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C\Br | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX28502,CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX28503,CCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | |
| 0,0,0,0,1,,0,0,0,0,0,0,TOX45,C=CCCl | |
| 0,,0,,,,,,,,1,,TOX18864,CCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 | |
| 0,0,0,0,,0,0,0,0,0,0,0,TOX15152,CC1(C)C(=O)NC(=O)N1CO | |
| 0,0,0,0,0,0,0,1,0,0,0,0,TOX615,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3 | |
| 0,0,0,,0,,,1,0,1,,,TOX12518,O=c1ssc(Cl)c1Cl | |
| ,,,,1,0,,1,1,0,,0,TOX13163,O=C(O)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27319,CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)cc1)[C@@H](O)C(C)(C)O2 | |
| 0,,0,0,,0,,1,0,0,,1,TOX27316,CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2 | |
| 0,0,0,0,0,0,0,0,0,,0,0,TOX27313,CCN(C(=O)c1cc(C)cc(OC[C@H](C)Nc2ccncc2)c1)C(C)C | |
| 0,0,0,0,1,1,0,0,0,0,0,0,TOX28892,O=S(=O)(OC[C@H]1O[C@H](O[C@]2(COS(=O)(=O)O[AlH3](O)O)O[C@H](COS(=O)(=O)O[AlH3](O)O)[C@@H](OS(=O)(=O)O[AlH3](O)O)[C@@H]2OS(=O)(=O)O[AlH3](O)O)[C@H](OS(=O)(=O)O[AlH3](O)O)[C@@H](OS(=O)(=O)O[AlH3](O)O)[C@@H]1OS(=O)(=O)O[AlH3](O)O)O[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX26173,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 | |
| 0,0,0,0,1,0,0,0,0,0,0,0,TOX1209,CCCc1cc(=O)[nH]c(=S)[nH]1 | |
| 0,0,0,0,,0,0,0,0,0,0,0,TOX4580,CC(=O)OC(C(=O)c1ccccc1)c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX25815,CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX5186,CCC(O)OC(O)CC | |
| 0,0,1,,1,0,0,,0,0,1,0,TOX5183,O=C(Nc1ccccc1)Nc1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX14583,CCOC(=O)Cc1cccc2ccccc12 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3174,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX14962,CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-] | |
| ,,,,,,,1,,,,,TOX31554,CCOC(=O)N1CCC(Nc2ccc(Cl)cc2N)CC1 | |
| ,,,,,,,0,,0,,,TOX31556,N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX9224,N=C(N)S(=O)O | |
| 0,0,1,0,0,0,0,0,0,0,0,0,TOX9221,O=C(O)c1nc(Cl)ccc1Cl | |
| 0,0,0,0,,0,0,0,0,0,0,0,TOX24809,CCC(C)(O)CCC=C(C)C | |
| 0,0,1,,0,0,0,0,0,0,0,0,TOX25170,COc1nc(C)nc(Cl)c1NC1=NCCN1 | |
| ,,,,,,,1,,0,,,TOX28784,CN1CCCN=C1/C=C/c1cccs1 | |
| 0,0,0,,0,0,0,1,0,0,0,0,TOX28782,C[C@H](CN1CCCC1)C(=O)c1ccc(C(F)(F)F)cc1 | |
| 0,,0,1,,,,,,0,,1,TOX2161,N#Cc1cc(I)c(O)c(I)c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3342,CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2 | |
| ,0,0,,0,0,0,,0,,0,0,TOX3345,Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314 | |
| 0,0,0,,1,0,0,0,0,1,0,0,TOX24773,C=C(C)C(=O)OCCOc1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX13825,CO[Si](CCCNCCC[Si](OC)(OC)OC)(OC)OC | |
| 0,0,1,,1,0,0,1,0,0,1,0,TOX27338,OC12N=C(c3ccccc3)SC1Cc1cc(Cl)ccc12 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX7486,COP(=S)(Cl)OC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27599,CCCCCCOC(=O)C(C)CC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1089,CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 | |
| 0,0,,0,0,0,0,,0,,0,0,TOX28649,Cc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24340,COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12 | |
| 0,0,0,0,0,0,,,0,,,0,TOX28640,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(C)C)c1ccccc1CC2 | |
| 0,0,0,0,0,0,0,1,0,0,0,0,TOX2753,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX2284,CCC(C)N | |
| 0,0,1,,,0,0,,0,,0,0,TOX25694,Cc1cccc(Nc2ncccc2C(=O)O)c1C | |
| 0,,1,,,0,0,,1,,1,,TOX25693,Cc1cccc(C)c1Nc1ncccc1C(=O)O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25692,O=C(NCCO[N+](=O)[O-])c1cccnc1 | |
| 0,0,0,0,1,0,0,,0,,0,0,TOX2571,C=CCN(C1=NCCN1)c1c(Cl)cccc1Cl | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX2573,Oc1ncnc2[nH]ncc12 | |
| 0,,0,1,,,1,1,0,,,,TOX12500,CCCOC/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25347,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21 | |
| 0,0,0,,,0,,,0,,1,,TOX14653,CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl | |
| 0,0,0,,0,0,0,,0,1,0,0,TOX7713,CCCCCCCC/C=C\CCCCCCCC(=O)OCCO | |
| 0,0,1,0,0,0,0,0,0,0,0,1,TOX3155,Oc1c(I)cc(I)c2cccnc12 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX4747,O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1 | |
| 0,0,0,0,0,0,0,1,0,0,0,0,TOX7902,CC1=CC2C3CC(C=C3C)C2C1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX14903,[Br-].[Na+] | |
| 1,0,1,,1,0,0,1,1,0,1,0,TOX21439,Cc1ccc2c(c1)C(=O)c1ccccc1C2=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX27454,CC1(C)OC[C@@H]2O[C@@]3(C(=O)O)OC(C)(C)O[C@H]3[C@@H]2O1 | |
| 0,0,0,,0,0,0,,0,,0,,TOX27103,CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-] | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX26856,CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)C(C)OC(=O)[C@H](c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX5345,CC(=O)C=Cc1ccco1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX28816,COc1cc(CC(C)N)cc2c1OCO2 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX21852,O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl | |
| 0,0,,0,0,0,,0,0,0,0,0,TOX28818,CCNC(C)Cc1ccc2c(c1)OCO2 | |
| 0,0,0,1,1,0,,,0,0,1,,TOX3817,C(=NC1CCCCC1)=NC1CCCCC1 | |
| 0,,0,,,0,0,1,,,1,,TOX3810,CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 | |
| 0,1,0,1,0,,1,,0,,,1,TOX23909,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX18824,OC1OCCOC1O | |
| 0,0,0,,,0,0,,0,0,0,0,TOX26190,Nc1ncnc(Nc2ccccc2)n1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX26998,CCCCP(CCCC)CCCC | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX26446,C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H](O)[C@H]1CO | |
| ,,,,,,,0,,0,,,TOX31457,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX20661,CC(C)(Oc1ccc(Cl)cc1)C(=O)O | |
| 0,,0,,,0,0,,1,0,,,TOX28485,COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C | |
| 0,0,0,0,,0,0,0,0,0,0,0,TOX27710,CC(C)CC(O)Cc1ccccc1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX28660,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC | |
| 0,,1,0,0,,,,1,,1,1,TOX28668,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O | |
| 0,0,0,,0,0,0,0,0,1,0,0,TOX2557,Nc1ncnc2[nH]cnc12 | |
| 0,0,0,0,0,0,0,,0,,,0,TOX2555,Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX2558,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX964,O=[N+]([O-])c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX12569,Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C | |
| 0,0,,1,,0,,,0,,,,TOX14674,CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1 | |
| 0,0,1,0,0,0,0,0,0,0,0,0,TOX1953,CCOP(=S)(OCC)Oc1ccc(S(C)=O)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3602,O=C(O)CCC(=O)O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3607,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 | |
| 0,,,,1,0,1,1,0,0,1,1,TOX14928,CCC(C)(C)C(=O)OC1=C(c2cc(Cl)cc(Cl)c2)C(=O)OC12CCCCC2 | |
| 0,,1,,,0,,1,,1,,1,TOX21411,Cc1cc(Br)ccc1NC(=O)CCl | |
| 0,0,0,,1,0,,0,0,1,0,0,TOX27476,c1csc(SSc2cccs2)c1 | |
| ,,,,,,,0,,0,,,TOX31592,CCc1ccc(C2CCNCC2)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX14070,O=C(Cl)C(Cl)(Cl)Cl | |
| 0,0,,0,0,0,0,,0,,,0,TOX22140,Cc1cccc(NC(=S)N(C)C)c1 | |
| 0,0,,,1,1,0,,0,0,0,0,TOX28870,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21 | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX17527,CCOc1ccc(NC(=O)OC(C)C)cc1OCC | |
| 0,0,1,,,0,,1,0,,0,,TOX1168,CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX4409,CC(=O)c1ccccn1 | |
| 0,0,0,0,,,0,0,0,0,0,0,TOX1165,C1CCNCC1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX1163,C[C@@H]1CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3C=CC(=O)O1)C[C@H](O)[C@H]2C(=O)O | |
| ,,,,1,0,0,0,0,,0,0,TOX5635,CNc1ccc([N+](=O)[O-])cc1 | |
| ,0,,,0,0,,1,1,0,1,0,TOX399,Nc1ccc(/N=N/c2ccc(N)cc2)cc1 | |
| 0,0,0,0,1,0,0,0,0,0,,0,TOX26600,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX26603,NC1CCCCC1.NC1CCCCC1.O=P(O)(O)OC[C@H](O)CO | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25394,O=C(O)c1ccccc1OP(=O)(O)O | |
| 0,0,1,0,0,0,0,,0,0,0,0,TOX25393,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26464,NC(=O)OCCCc1ccccc1 | |
| 1,1,0,,0,0,0,0,0,0,,0,TOX26460,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX10787,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1 | |
| ,,,,,,,1,,1,,,TOX31473,O=Cc1ccc(O)c(O)c1O | |
| 0,0,0,,,0,,0,0,0,0,0,TOX28602,O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX12547,CCOc1nc(C(Cl)(Cl)Cl)ns1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25386,C[C@H]1CCC[C@@H](C)N1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX7280,CCCCCCCCCCCCCCCCCC#N | |
| ,0,,0,0,0,0,0,0,,1,0,TOX3997,CC1(C)[C@H](/C=C(\Cl)C(F)(F)F)[C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3190,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1 | |
| 0,0,0,0,1,0,0,,0,0,0,0,TOX5454,CC(C)CCOC(=O)C=Cc1ccccc1 | |
| 0,0,1,,,0,,1,0,0,0,1,TOX26810,Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25850,C[N+](C)(C)CC(O)CC(=O)[O-] | |
| 0,0,,0,0,0,,,0,,0,1,TOX28852,C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1366,Cc1ccc(NC(N)=O)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX18798,CCOc1ccccc1OCC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX9281,CCCCCCCCCCCc1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24241,CCCCC(C)C(=O)O | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX13332,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O | |
| 0,,0,,,0,,,0,0,0,1,TOX28140,COc1cc(C=O)cc2c1[C@H](COC(N)=O)[C@]1(OC(C)=O)ON2C[C@H]2[C@@H]1N2C(C)=O | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX27059,CCCC(=O)c1ccccc1 | |
| 0,0,0,0,,0,0,,0,0,0,0,TOX4880,C1CCC2OC2C1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX15481,CC(=O)CCc1ccc(OC(C)=O)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX29369,O=c1c(O)c(O)c1=O | |
| 0,0,0,1,,0,0,0,0,0,1,0,TOX26665,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1 | |
| 0,0,1,0,1,0,0,,0,0,,0,TOX26663,CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1 | |
| 0,0,0,0,0,0,,0,0,0,,0,TOX26662,COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26484,C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCC1 | |
| 1,1,0,0,0,0,0,0,0,0,0,0,TOX4676,C=CC(=O)OCCCC | |
| ,,,,,,,0,,0,,,TOX31412,Cc1ccc(-c2ccccc2C#N)cc1 | |
| 0,0,1,,0,0,0,1,0,0,,0,TOX21623,O=C(Nc1ccccc1)c1ccccc1I | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX6130,CCC[N+](CCC)(CCC)CCC | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX2734,CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1648,CC(=O)CCC(=O)O | |
| 0,0,0,1,0,0,0,0,0,0,0,0,TOX25676,Cl/C(=C\n1cncn1)c1ccc(Cl)cc1Cl | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX2590,Nc1ccc(C(=O)NCC(=O)O)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX928,[Ni+2] | |
| 1,0,0,,0,0,0,,0,,0,0,TOX28623,CCCCCCCCCCCCCCCCCC(=O)O[AlH3](O)O | |
| 0,0,0,,,0,0,,0,,0,0,TOX3463,NC(Cc1ccccc1)C(=O)O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1914,CC(=O)CCC(C)C | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX21366,COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX21368,CCC1(C)NC(=O)NC1=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25328,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 | |
| 0,0,1,,0,0,0,,0,,0,,TOX5926,CC(=O)C=Cc1ccc2c(c1)OCO2 | |
| ,,0,0,0,0,0,0,0,0,0,0,TOX5924,O=Cc1ccc2c(c1)OCO2 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX6967,O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX25321,CC(CNC1CCCCC1)OC(=O)c1ccccc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1122,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O | |
| 0,0,0,0,0,0,0,1,0,0,0,0,TOX24268,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | |
| 0,0,0,0,1,,0,0,0,0,0,0,TOX3254,Cc1ccccc1OCC(O)CO | |
| ,0,0,,,0,0,0,0,0,0,0,TOX3252,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 | |
| 0,0,0,0,1,0,0,0,0,0,0,0,TOX29341,CC[Ge](Cl)(CC)CC | |
| 0,1,1,,1,1,,,1,0,,1,TOX27347,CCN(CC)CCNc1ccc(CNC=O)c2sc3ccc(OC)cc3c(=O)c12 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX11294,CCOCC(=O)O | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX27517,CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCC | |
| ,,,,,,,0,,0,,,TOX31430,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1 | |
| 0,0,0,0,,0,0,0,0,0,0,0,TOX21917,OCCN(CCO)CCN(CCO)CCO | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1597,CCCCCCC=O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25618,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO | |
| 0,0,0,1,,0,0,,0,0,,0,TOX25615,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 | |
| 0,0,0,0,0,0,0,,0,0,,0,TOX901,O=C(O)CCl | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX902,C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX28989,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1666,CCCCCCCCCCCCCC(=O)O | |
| 0,0,0,0,0,0,0,1,0,0,0,0,TOX1668,O=C(O)C(Br)(Br)Br | |
| 0,0,0,1,0,0,0,0,0,0,0,0,TOX7797,CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX279,C=C(C)CCl | |
| 0,0,1,1,0,0,0,0,0,0,0,0,TOX12493,CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1 | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX7899,Cc1cccc(S(=O)(=O)[O-])c1C | |
| 0,0,0,0,0,0,1,0,0,0,,0,TOX24206,Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1 | |
| 0,0,,0,0,0,0,0,0,,0,0,TOX6309,Cc1cc(C)cc(N)c1 | |
| 0,0,0,0,0,0,0,,0,,,0,TOX25552,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-] | |
| 0,,0,,0,,0,,0,,0,,TOX14773,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1 | |
| 0,0,0,0,1,0,0,0,0,0,0,0,TOX29322,CCCC[n+]1cccc(C)c1.O=S(=O)([O-])C(F)(F)F | |
| 0,0,,0,0,0,0,1,0,0,0,0,TOX28563,CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26110,Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX8010,CCOC(=O)CC([O-])C(=O)OCC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX9302,CCCCCC(CO)CCC | |
| 0,0,0,0,0,0,0,1,0,0,,0,TOX6174,C=CCN(CC=C)CC=C | |
| 0,,,,,0,,,0,,,1,TOX26880,COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4 | |
| ,,,0,,0,0,0,0,0,,0,TOX5534,Cc1coc2c1CCC(C)C2 | |
| 0,0,1,0,0,0,0,1,0,0,0,0,TOX2082,CC(=O)Nc1ccccc1O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX3938,CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX527,O=NN1CCN(N=O)CC1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX21328,CCCCOCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX6564,CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX5963,CCCSC(=O)Cl | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26561,NCc1ccccc1Sc1ccccc1CO | |
| 0,0,0,0,,0,0,0,0,0,0,0,TOX1309,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21 | |
| ,,,,,,,0,,0,,,TOX25820,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-] | |
| 0,0,1,0,0,0,0,1,0,0,1,0,TOX1304,NCCS(=O)(=O)O | |
| 0,0,0,,0,0,0,0,0,0,,0,TOX24958,C[Si](C)(C)O[Si](O)(O)O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25576,COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1 | |
| 0,,0,0,1,0,,,0,,1,,TOX18887,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21 | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX3743,CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1 | |
| 0,0,0,,0,0,0,0,0,0,0,0,TOX3748,CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1 | |
| 1,1,0,,1,,0,,0,0,0,0,TOX26677,CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1 | |
| 0,0,0,0,0,0,0,0,0,0,1,,TOX21680,ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl | |
| 0,0,1,0,1,0,0,0,0,0,,0,TOX22080,CCOP(=S)(OCC)Oc1cc(-c2ccccc2)on1 | |
| 0,0,0,,,0,,,,,,,TOX20243,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX24563,O=[PH]1Oc2ccccc2-c2ccccc21 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX24561,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 | |
| 0,0,0,0,1,0,0,,0,,0,0,TOX21046,CC#CCC(C)[C@H](O)/C=C/C1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX26096,CN(C)CCc1ccc(O)cc1 | |
| ,0,,0,0,0,0,,0,,0,1,TOX26898,COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX26324,CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21 | |
| 0,0,1,1,0,0,,1,0,1,1,0,TOX6572,CC(C)(C)NSc1nc2ccccc2s1 | |
| 0,0,0,,,0,,,0,1,,,TOX15180,C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O | |
| 0,0,0,0,0,0,0,,0,0,0,0,TOX7586,C=C(C)C(=O)OCC[N+](C)(C)C | |
| 1,0,0,0,0,1,0,0,0,0,0,0,TOX1188,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1 | |
| 1,0,0,,,0,,,0,,0,0,TOX2630,COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1 | |
| 0,0,0,0,0,0,,0,0,0,0,0,TOX2636,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1 | |
| 0,0,0,0,1,0,0,0,0,0,0,0,TOX25770,O=C1NCC2(CCN(CCc3ccccc3)CC2)O1 | |
| 0,0,0,0,1,0,0,,0,,,0,TOX25774,CC(C)NC(C)Cc1ccc(I)cc1 | |
| ,,1,,0,0,0,,0,0,1,0,TOX13008,O=C=Nc1ccc(Cl)c(Cl)c1 | |
| 0,0,,0,0,0,0,0,0,0,0,0,TOX12358,CCNC(=O)NC(=O)/C(C#N)=N/OC | |
| 0,0,1,,1,0,0,,0,,,0,TOX12359,Cc1cc(C2CC2)nc(Nc2ccccc2)n1 | |
| 0,0,0,0,1,0,0,,0,0,0,1,TOX17208,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl | |
| 1,0,1,,0,0,0,0,0,0,0,0,TOX5536,S=c1[nH]c2ccccc2[nH]1 | |
| 0,0,0,0,,,0,1,0,0,0,0,TOX6849,OC/C=C/CO | |
| 0,0,1,1,,,0,1,0,,1,0,TOX11458,OCc1c[nH]c2ccccc12 | |
| 0,0,,,,0,0,0,0,0,0,0,TOX22356,c1ccc(CCCc2ccccn2)cc1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX25342,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1 | |
| 0,0,0,0,0,0,0,0,0,0,0,0,TOX1530,O=C1CCCCC1Cl | |
| 0,0,0,1,0,0,0,0,0,0,0,0,TOX27855,O=C(c1ccccc1)c1ccccc1O | |
| 0,0,0,0,0,0,0,,0,,0,0,TOX25984,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX25989,CN(C)CCN(Cc1ccccc1)c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O | |
| 0,0,0,0,0,0,0,0,0,0,,0,TOX3395,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)C(CC(C)C)NC=O | |
| 1,1,0,0,1,1,0,,0,,0,0,TOX563,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C | |
| 0,0,0,1,,0,0,,0,,1,0,TOX561,ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@@H]4C[C@H]3[C@H]3O[C@@H]43)[C@@]1(Cl)C2(Cl)Cl | |
| 0,0,,,0,0,,,,0,,0,TOX25181,O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 | |
| 1,1,0,,1,1,0,0,0,0,1,1,TOX2377,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O | |