NR-AR float64 0 1 ⌀ | NR-AR-LBD float64 0 1 ⌀ | NR-AhR float64 0 1 ⌀ | NR-Aromatase float64 0 1 ⌀ | NR-ER float64 0 1 ⌀ | NR-ER-LBD float64 0 1 ⌀ | NR-PPAR-gamma float64 0 1 ⌀ | SR-ATAD5 float64 0 1 ⌀ | SR-HSE float64 0 1 ⌀ | SR-MMP float64 0 1 ⌀ | SR-p53 float64 0 1 ⌀ | mol_id stringlengths 4 8 | smiles stringlengths 2 322 | SR-ARE float64 0 1 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2821 | C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1 | 1 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | null | TOX25616 | Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX27032 | CC1=CC[C@@]23CC1C(C)(C)[C@@H]2CC[C@H]3C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9353 | CC(=O)C1=C(C)[C@@H]2C[C@]3(C1)[C@@H](CC[C@H]3C)C2(C)C | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX12424 | CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1 | 0 |
0 | 0 | 1 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX14877 | Cc1cc(C)nc(Nc2ccccc2)n1 | 0 |
0 | 0 | 1 | null | null | 0 | 0 | 0 | 0 | null | 0 | TOX22121 | CC#Cc1cc(C)nc(Nc2ccccc2)n1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3064 | CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX28700 | CCOC(=O)c1ncn2c1CN(C)C(=O)c1c(I)cccc1-2 | 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 | null | 0 | null | null | 0 | TOX25467 | CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28732 | CCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1 | 0 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX26670 | CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 | 0 |
0 | null | null | null | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28587 | Cc1cccc(Cc2c[nH]cn2)c1C | 0 |
0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25691 | Cc1cccc(C(C)c2c[nH]cn2)c1C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX6053 | CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | null | 0 | TOX25824 | CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O | null |
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 | 1 | 0 | 0 | 0 | null | 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 | null |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 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 | 1 |
0 | null | 0 | null | 0 | null | 1 | null | 1 | 0 | 1 | TOX21141 | CO[C@H]1[C@H]([C@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)NC(=O)CCl)CO2 | 1 |
0 | 0 | 0 | null | null | 0 | null | null | 0 | null | null | TOX3656 | CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3265 | CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7037 | O=S1(=O)CCCC1 | 0 |
0 | null | null | null | null | 1 | 1 | 1 | 1 | null | null | TOX21461 | O=S1(=O)CC(Cl)(Cl)C(Cl)(Cl)C1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX3546 | OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 | 0 |
0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | null | 0 | TOX2851 | CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1 | 0 |
0 | 0 | 0 | null | null | 0 | null | 0 | null | 1 | null | TOX28903 | CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 | null |
0 | 0 | 0 | 0 | 0 | 0 | null | 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 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25888 | CC(=O)NC1CCSC1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28661 | O=C(O)CSCC(=O)NC1CCSC1=O | 0 |
0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | TOX2940 | COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31533 | COc1ccc([C@@H]2Sc3ccccc3NC(=O)[C@@H]2O)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX671 | CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1 | 1 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | null | 0 | TOX673 | CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(O)cc2S(=O)(=O)[O-])cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2800 | NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=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 | null | null | 0 | TOX26500 | O=C([O-])CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1 | null |
0 | 0 | 0 | null | 1 | null | 0 | 0 | null | 0 | 0 | TOX26122 | O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX540 | O=C(Oc1ccccc1)Oc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26405 | COc1ccccc1OC(=O)Oc1ccccc1OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX5070 | CC1=CC(C)(C)Nc2ccccc21 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | null | 0 | 0 | TOX582 | CCOc1ccc2c(c1)C(C)=CC(C)(C)N2 | null |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | null | 1 | null | TOX27871 | CC1CCC(C(C)C)C(OC(=O)c2ccccc2N)C1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX6241 | CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1 | 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 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31435 | C[C@H]1C[C@H](O)c2ccsc2S1(=O)=O | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24915 | CC1COc2ccccc2N1 | 0 |
0 | 0 | 1 | null | 0 | null | null | 1 | 0 | 0 | 1 | TOX9572 | CC1COc2ccccc2N1C(=O)C(Cl)Cl | 1 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | null | 0 | TOX24000 | CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2 | 0 |
0 | 0 | null | null | 0 | 0 | null | 0 | null | null | null | TOX25791 | CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 | null |
null | 0 | 1 | null | 1 | 0 | 0 | 1 | 0 | 1 | 0 | TOX27695 | Nc1ccccc1C(=O)Oc1ccc2ccccc2c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX26128 | N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1 | null |
0 | 0 | null | 0 | 0 | null | null | 0 | null | 1 | null | TOX4110 | CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 | 0 |
0 | 0 | 0 | 0 | 0 | null | null | 0 | null | 1 | null | TOX17555 | CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX3020 | CCN1C(=O)NC(c2ccccc2)C1=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26126 | CC[C@@]1(c2ccccc2)NC(=O)N(C)C1=O | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX2724 | COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX2725 | CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 | 0 |
0 | 0 | null | null | 0 | 0 | null | null | 0 | null | 0 | TOX25181 | O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25182 | Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1 | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX25183 | Cc1ccc(=O)n(-c2ccccc2)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25188 | c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 | 0 |
1 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX567 | O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 | 0 |
1 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25985 | CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX25987 | CN1CC(=O)NC1=N | 0 |
0 | 0 | 0 | null | 0 | 0 | null | 0 | null | 0 | 0 | TOX25980 | C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX25983 | O=c1[nH]cnc2nc[nH]c12 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX24585 | O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1 | 0 |
null | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX745 | Cn1c(N)nc2c3cccnc3ccc21 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22352 | CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C | null |
0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX22356 | c1ccc(CCCc2ccccn2)cc1 | 0 |
0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | TOX290 | Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C | null |
0 | 0 | 1 | null | null | 0 | null | 0 | 0 | 1 | 1 | TOX5538 | S=C1NC=NC2N=CNC12 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 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 | null |
1 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5536 | S=c1[nH]c2ccccc2[nH]1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31492 | C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 | 1 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31490 | [O-][n+]1cccc(/C(Cl)=N/OC[C@H](O)CN2CCCCC2)c1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31494 | CN1N=C(C(N)=O)CCC1=O | 0 |
1 | 1 | 0 | null | 1 | 1 | 0 | 0 | null | null | null | TOX26754 | CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C(C)[C@]4(C)[C@H]3CC[C@]12C | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26755 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26159 | O=C(NCN1CCOCC1)c1cnccn1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26150 | Cc1cccc(C)c1NC(=O)CN1CCCC1 | 0 |
0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | TOX26151 | O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 | 0 |
0 | 0 | 1 | null | null | 0 | 0 | 0 | null | 1 | null | TOX26156 | O=C(Nc1ccc(Br)cc1)c1cc(Br)c(Br)s1 | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26154 | O=C(/C=C/c1cccc(F)c1)NC1CC1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26155 | O=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1 | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26759 | CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21 | null |
0 | null | 0 | null | null | null | null | null | null | null | null | TOX27353 | CN(C)C(=O)C1(N2CCCCC2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccc3)CCO2)CC1 | null |
0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | TOX3764 | c1ccc2c(c1)c1cccc3ccc4cccc2c4c31 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX3584 | C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 1 | 0 | TOX28548 | CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25519 | CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@H]21 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25513 | CC(=O)SC[C@@H](Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25514 | COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC | 1 |
0 | 0 | 1 | null | 1 | 0 | 0 | 0 | null | null | 0 | TOX12359 | Cc1cc(C2CC2)nc(Nc2ccccc2)n1 | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX12355 | CC1(C)CON(Cc2ccccc2Cl)C1=O | 1 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25770 | O=C1NCC2(CCN(CCc3ccccc3)CC2)O1 | 0 |
0 | 0 | null | 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 |
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