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 | null | 1 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX25809 | CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | null |
0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX20583 | CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX2719 | C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 | 0 |
0 | 0 | null | 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 | 0 | null | null | 0 | 0 | null | null | 1 | null | null | TOX28579 | CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 | TOX2592 | CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | null | 1 | 1 | TOX2652 | CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 | null |
0 | 0 | 0 | null | null | 0 | 1 | null | 1 | 1 | 1 | TOX26134 | CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1 | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31568 | COCCc1ccc(OCC2CO2)cc1 | 0 |
0 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4702 | CC(C)(C)c1ccc(OCC2CO2)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | TOX4862 | Cc1ccccc1OCC1CO1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX1145 | c1ccc(OCC2CO2)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX26200 | COc1ccc(Cc2cnc(N)nc2N)cc1OC | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4108 | CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1 | 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 | TOX26689 | COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX2780 | CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1 | null |
null | null | null | null | null | null | null | null | 0 | null | null | TOX2749 | CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1 | 1 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX2748 | N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26106 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1 | null |
0 | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | null | 0 | TOX24993 | CC(C)(C1CCC(O)CC1)C1CCC(O)CC1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4921 | NC1CCC(CC2CCC(N)CC2)CC1 | 0 |
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX9670 | CC1CC(CC2CCC(N)C(C)C2)CCC1N | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7588 | O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1 | 0 |
0 | 1 | null | 0 | 0 | 0 | null | 0 | 1 | null | 1 | TOX24995 | CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21 | 0 |
0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | TOX54 | CCn1c2ccccc2c2cc(N)ccc21 | 1 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX248 | c1ccc2c(c1)[nH]c1ccccc12 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX25871 | CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 | null |
0 | null | 0 | null | 0 | 0 | 1 | 0 | 0 | null | 0 | TOX5013 | Clc1nc2ccccc2nc1Cl | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX27090 | Cc1cccc2nccnc12 | 0 |
0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX4291 | CCOP(=S)(OCC)Oc1cnc2ccccc2n1 | 0 |
null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29392 | c1ccc2nccnc2c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5326 | [Fe+2].c1cc[cH-]c1.c1cc[cH-]c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5709 | [Ni+2].c1cc[cH-]c1.c1cc[cH-]c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX4615 | [Cr+2].c1cc[cH-]c1.c1cc[cH-]c1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | TOX4840 | [Co+2].c1cc[cH-]c1.c1cc[cH-]c1 | 1 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX26904 | CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 | null |
0 | 0 | 0 | null | 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 | null |
1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX25764 | C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@@]43C)[C@@H]1CCC2=O | null |
0 | 0 | 0 | null | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX379 | C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29320 | CCCN1C=CN(C)C1 | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | null | null | TOX29288 | CCCCCCCCN1C=CN(C)C1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29340 | CCN1C=CN(C)C1C | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX29321 | CCCCN1C=CN(C)C1 | 0 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7175 | O=C1CCCc2ccccc21 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31406 | COc1ccc2c(c1)CCCC2=O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX31489 | O=C1CCCc2c(O)cccc21 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX777 | CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O | 0 |
1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX14192 | C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O | 1 |
1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | TOX3094 | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC | 1 |
1 | 1 | null | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | TOX28789 | C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C | null |
1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | null | 0 | 0 | TOX26626 | CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C | null |
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | null | TOX26768 | O=C1C(I)=CC(=C(c2cc(I)c([O-])c(I)c2)c2ccccc2C(=O)[O-])C=C1I | 1 |
0 | 0 | null | null | null | 0 | 0 | 0 | 0 | null | 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 | null | 0 | null | 1 | null | TOX28266 | O=C1C(I)=CC(=C(c2cc(I)c(O)c(I)c2)c2ccccc2C(=O)O)C=C1I | null |
0 | 0 | 0 | 0 | 0 | null | null | null | null | 1 | null | TOX24520 | CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(Br)=C1)c1cc(Br)c(O)c(Br)c1 | 1 |
1 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | TOX28923 | CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13 | null |
0 | 0 | 0 | 0 | 0 | null | 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 | 0 | 0 | null | 0 | 0 | TOX25569 | COc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C)CC3 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX28649 | Cc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3 | null |
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1296 | CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O | 1 |
0 | null | 0 | 0 | null | 0 | null | 0 | null | 0 | null | TOX25291 | CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX1136 | CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O | 0 |
1 | 0 | null | null | null | 0 | null | 0 | 1 | null | 1 | TOX3051 | CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O | 1 |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX7522 | CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1 | null |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX7886 | CCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1 | 0 |
0 | 0 | 1 | null | 1 | 0 | 0 | 1 | 0 | null | 0 | TOX7479 | Cc1ccc(O)c(-n2nc3ccccc3n2)c1 | null |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX16438 | Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1 | 0 |
0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | TOX830 | COc1c2occc2cc2ccc(=O)oc12 | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX5560 | COc1c2ccoc2cc2oc(=O)ccc12 | 0 |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3716 | Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 | 0 |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28663 | CC(C)=CCOc1c2occc2cc2ccc(=O)oc12 | null |
0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 1 | 1 | null | TOX707 | NNc1nc(-c2ccccc2)cs1 | 1 |
0 | 0 | 1 | null | 0 | 0 | null | 0 | null | 1 | 0 | TOX704 | NNc1nc(-c2ccc(N)cc2)cs1 | 1 |
0 | 0 | 1 | null | 1 | 0 | 0 | null | 0 | 1 | 0 | TOX4503 | Nc1nc(-c2ccccc2)cs1 | 1 |
0 | 0 | null | null | 1 | 0 | 0 | 0 | 0 | 1 | 0 | TOX65 | Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 | null |
0 | null | 0 | null | null | 0 | 0 | 0 | 1 | null | 1 | TOX12315 | CCCCCCCCn1sc(Cl)c(Cl)c1=O | null |
0 | 0 | 0 | null | null | null | null | 0 | 1 | 1 | 1 | TOX5805 | CCCCCCCCn1sccc1=O | null |
0 | 0 | 0 | null | null | 0 | 0 | 0 | null | null | 0 | TOX20740 | Cn1sccc1=O | null |
1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | TOX14286 | Cn1sc(Cl)cc1=O | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | TOX3542 | COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX28785 | CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1 | 0 |
0 | 0 | null | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | TOX25771 | CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 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 | 0 | TOX5665 | Cc1c[nH]c(=S)[nH]c1=O | 0 |
1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX890 | Cc1cc(=O)[nH]c(=S)[nH]1 | 0 |
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1347 | O=c1cc[nH]c(=S)[nH]1 | 0 |
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | TOX1209 | CCCc1cc(=O)[nH]c(=S)[nH]1 | 0 |
0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | TOX17262 | CC(=O)[C@H]1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C | 1 |
1 | 0 | 0 | 0 | null | 1 | 0 | 0 | null | 0 | 0 | TOX28868 | CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 | null |
0 | 0 | 0 | 0 | 1 | 1 | 0 | 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 | 1 |
1 | 1 | 0 | null | 1 | 1 | 0 | 0 | null | 0 | 0 | TOX2609 | C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX2611 | COc1ccc(C2C(=O)c3ccccc3C2=O)cc1 | 0 |
0 | null | null | 0 | 0 | 0 | 0 | 0 | null | null | 0 | TOX26228 | O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1 | null |
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX3453 | O=C1c2ccccc2C(=O)C1c1ccccc1 | 0 |
null | null | null | null | null | null | null | null | 0 | null | null | TOX26244 | O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1 | null |
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | TOX24280 | C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 | null |
0 | 0 | null | null | 0 | 0 | 0 | 0 | null | null | 0 | TOX25082 | C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12 | null |
0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | null | 0 | TOX3549 | C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 | 0 |
1 | 1 | null | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | TOX25965 | C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)OCC)c1ccnc2ccc(OC)cc12 | null |
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