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 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | TOX10636 | 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](C)O1 | 1 |
0 | 1 | 0 | null | null | null | 0 | 1 | null | 1 | 1 | TOX26497 | CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O | null |
0 | 1 | null | 1 | null | 1 | null | 1 | 0 | 1 | 1 | TOX27775 | CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O | 1 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21889 | O=[PH](Oc1ccccc1)Oc1ccccc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX5465 | CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24892 | O=P(Cl)(Oc1ccccc1)Oc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX5300 | CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1 | 0 |
null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28182 | O=P(O)(Oc1ccccc1)Oc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX3103 | CC(C)(C)c1nnc(NS(=O)(=O)c2ccccc2)s1 | 1 |
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 | null | 0 | TOX26286 | CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26276 | COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31551 | CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 | 0 |
1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2974 | CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C | 1 |
1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX25602 | C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)CCC(=O)[O-] | null |
1 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX20683 | CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 1 |
1 | 1 | 0 | null | 1 | 0 | 0 | 0 | null | null | 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 | null |
1 | 1 | 0 | null | null | 0 | 0 | 0 | 0 | null | 1 | TOX274 | CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24835 | N#Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1 | 0 |
0 | 0 | 0 | null | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX17715 | COC(OC)(C(=O)c1ccccc1)c1ccccc1 | 0 |
0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX24430 | O=C(Cc1ccccc1)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX144 | O=C(c1ccccc1)C(O)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX4580 | CC(=O)OC(C(=O)c1ccccc1)c1ccccc1 | 0 |
0 | null | 1 | 1 | null | 0 | null | null | 0 | null | null | TOX14956 | FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl | null |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4315 | CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1 | 0 |
0 | 0 | null | 1 | null | 0 | null | null | 0 | null | null | TOX22260 | CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl | 1 |
0 | 0 | 0 | null | null | 0 | null | 0 | null | 1 | null | TOX14653 | CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX4242 | CC(C)(C)C(O)C(Cc1ccc(Cl)cc1)n1cncn1 | 0 |
0 | 0 | 0 | null | 1 | 1 | 0 | 1 | 1 | null | 0 | TOX2526 | O=C(OCc1ccccc1)c1ccc(O)cc1 | 0 |
0 | 0 | null | null | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX23938 | O=C(O)c1ccccc1C(=O)OCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX4598 | O=C(OCc1ccccc1)c1ccccc1O | 0 |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX205 | CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9153 | O=C(OCc1ccccc1)c1ccccc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 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 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX22423 | CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1288 | OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 0 |
0 | 0 | 0 | 0 | 1 | 1 | 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 | 0 | 0 | TOX20245 | OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl | 0 |
0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14855 | CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 | null |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX4123 | COC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 | 0 |
0 | null | 0 | 1 | null | 0 | null | 0 | 0 | null | 0 | TOX22019 | CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O | null |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX14612 | CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX12354 | C#CCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1 | 0 |
0 | 0 | null | null | 0 | 0 | 0 | 1 | 0 | 1 | 0 | TOX857 | CNc1ncnc2[nH]cnc12 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3038 | CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | TOX2557 | Nc1ncnc2[nH]cnc12 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26487 | CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29808 | CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7174 | OC1CCCc2ccccc21 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 1 | 0 | TOX21544 | CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C | 0 |
0 | 0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | TOX27163 | CC(=O)c1ccc2c(c1)CCCC2 | 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 | 0 | 0 | 0 | 0 | TOX6118 | c1ccc2c(c1)CCCC2 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX3701 | CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX25356 | CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3737 | COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null | 0 | TOX25859 | CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1 | 0 |
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX25632 | CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2829 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX2993 | CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX2994 | CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | null | null | TOX17224 | CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O | null |
0 | 0 | 0 | 0 | 1 | null | 0 | 0 | null | 0 | 0 | TOX2991 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O | null |
0 | 0 | 0 | null | null | 0 | null | 0 | 0 | null | null | TOX3067 | CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | 0 |
0 | null | 0 | null | 0 | null | null | 0 | 0 | null | null | TOX12558 | CO/N=C(/C(=O)OC)c1ccccc1COc1ccccc1C | 1 |
0 | 0 | null | null | 1 | 1 | null | 1 | 0 | 1 | 1 | TOX717 | Oc1ccc(OCc2ccccc2)cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25175 | CNCCC(Oc1ccccc1OC)c1ccccc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | TOX24266 | CNCC[C@@H](Oc1ccccc1C)c1ccccc1 | null |
0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28847 | CCC(=O)OC1(c2ccccc2)CCN(C)CC1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31522 | OC1(c2ccc(Cl)cc2)CCNCC1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31527 | OC1(c2ccccc2)CCNCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26766 | CCC(=O)O[C@]1(c2ccccc2)CCN(C)C[C@H]1C | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31592 | CCc1ccc(C2CCNCC2)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26263 | Cc1cc(O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1356 | CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX6339 | Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | TOX28549 | Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)OCCO)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX6151 | Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 | null |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24420 | O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2408 | O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21 | 0 |
0 | 0 | 0 | null | null | 0 | 0 | null | 0 | null | 0 | TOX24459 | Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br | null |
0 | 0 | 1 | null | 1 | 1 | 0 | 0 | 0 | 1 | 0 | TOX6303 | Cc1cc(C2(c3cc(C)c(O)cc3C)OS(=O)(=O)c3ccccc32)c(C)cc1O | 0 |
0 | 0 | 0 | null | null | 0 | null | null | 0 | null | 0 | TOX21682 | O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21 | 0 |
0 | null | 0 | 0 | null | null | 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 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | TOX2578 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9154 | O=C1CCCC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9325 | CCCCCC1C(=O)CCC1CC(=O)OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX24547 | CCCCCCCC1CCCC1=O | 0 |
0 | null | 1 | null | 1 | 1 | null | 1 | 0 | null | null | TOX2394 | COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 | 1 |
0 | 0 | 1 | null | 1 | 0 | 0 | 1 | 0 | null | 0 | TOX20679 | CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1 | 1 |
0 | 0 | 1 | null | 1 | 1 | null | 1 | 0 | 1 | 1 | TOX2308 | O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 | 1 |
0 | null | 1 | null | 1 | 1 | 0 | 1 | 0 | null | 0 | TOX2310 | O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 | null |
null | 0 | 1 | null | 1 | 1 | 0 | 1 | 0 | 1 | 0 | TOX2311 | COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX21880 | Cc1cc(OC(=O)N(C)C)nn1C(=O)N(C)C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX12513 | Cc1cc(C)n(CO)n1 | 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 | null | 0 | 0 | TOX26517 | N=C(N)n1cccn1 | null |
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 | null | 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 | null | 0 | 0 | TOX22618 | Cc1cc(C)cc(C(=O)OC2C[C@@H]3CC[C@H](C2)N3C)c1 | null |
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