smiles
stringlengths 2
342
| 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-ARE
float64 0
1
⌀ | SR-ATAD5
float64 0
1
⌀ | SR-HSE
float64 0
1
⌀ | SR-MMP
float64 0
1
⌀ | SR-p53
float64 0
1
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCCCCCCCCCCCCCCCCC(=O)O | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)CCCCCCCC(=O)O | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC(=O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
O=C(O)CC(=O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCCCCCCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cl/C(=C\n1cncn1)c1ccc(Cl)cc1Cl | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1 | 1 | null | 1 | null | null | null | 0 | 1 | 1 | 0 | null | 0 |
CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1 | 1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ccc(C(=O)NCC(=O)O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2 | 0 | 0 | 0 | 1 | 0 | null | 0 | 0 | 0 | null | null | null |
CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cccc(C)c1NC(=O)CN1CCCC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1cccc2ccccc12 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
Nc1ccc2ccccc2c1 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCN(CCCC)C(=S)S[Ni]SC(=S)N(CCCC)CCCC | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
[Ni+2] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
NC(=O)c1cccnc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC | 0 | 0 | null | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1 | 0 | null | null | null | null | null | null | null | 1 | null | 1 | null |
c1ccc(CCNc2nc(-c3ccccc3)cs2)cc1 | 1 | 0 | 1 | null | 1 | 0 | 0 | null | 1 | 0 | null | 0 |
Nc1nnnn1-c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCCCCCC(=O)O[AlH3](O)O | 1 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCOc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CO[C@H]1C[C@H](O[C@@H]2C(C)=CC[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OCC(=CC=C[C@@H]2C)[C@@]34O)O[C@@H](C)[C@@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null | 0 | null | null | null |
CC(=O)Oc1cccc(O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNc1ccc(C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(=O)OC)C(CC(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)C=CC=CC=CC=CC=CC=CC=CC2C)O3)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 1 | 0 |
CCC(=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@@H](O)C[C@@]21C | 1 | 1 | 1 | null | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 |
Cc1c(NC(C)C)c(=O)n(-c2ccccc2)n1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COc1ccc2cc([C@H](C)CO)ccc2c1 | 0 | 0 | null | null | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
CO[Si](CCCNc1ccccc1)(OC)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C#CCN(C)Cc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C(=O)CC(c2ccccc2)C1=O | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NC(Cc1ccccc1)C(=O)O | 0 | 0 | 0 | null | null | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | null | null |
CCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
CCOC(=O)CCCCCCCCC(=O)OCC | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)CCC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(C)COP(Oc2ccccc2)OC1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Fe+3] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CCCCCCC(C)Nc1ccc(Nc2ccccc2)cc1 | 0 | 0 | null | null | null | 0 | null | null | 0 | null | 1 | null |
C=CC(=O)NC(C)(C)CS(=O)(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C | 0 | null | null | null | null | 1 | null | 1 | 1 | null | 1 | null |
CC(CN)CCCN | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CCC(=O)O2 | 1 | 0 | 0 | null | 1 | 1 | 0 | null | 0 | null | 0 | 0 |
CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC1(O)CCC(C(C)(C)O)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | null |
OCCOc1cccc(OCCO)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1c2ccccc2C(=O)C1c1nc2ccccc2c(Br)c1O | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 |
O=[N+]([O-])O[Cd]O[N+](=O)[O-] | 0 | null | 0 | null | 0 | null | null | null | 1 | 1 | 0 | null |
CC(=O)OCCc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNCCCC12CCC(c3ccccc31)c1ccccc12 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | null | 0 |
CC(C)N1C(=O)c2ccccc2C1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCN(CCCCO)N=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)c1cc(CO)cc(C(C)(C)C)c1O | 0 | 0 | 0 | null | null | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
Cc1ccc(O)c(C(C)(C)C)c1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | null | null |
CCCCN(N=O)C(=N)N[N+](=O)[O-] | 0 | 0 | 0 | null | null | 0 | 0 | null | 0 | 1 | 0 | 1 |
COc1ccc(O)c(C(C)(C)C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
COC(=O)C1CC(=O)C(C(=O)OC)CC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)Cc1ccc(Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCc1ccc(Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-] | 0 | 0 | null | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
N#CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 | null | 0 | null | null | 1 | null | null | 0 | 1 | 1 | null |
COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[N+](C)(C)CC1CO1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC1(C)NC(=O)NC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCN1C=CN(C)C1 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | null |
CCC[N+]1(C)CCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCOC(=O)C(Cl)C(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1Nc2ccc([N+](=O)[O-])cc2C1=O | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | null |
O=c1[nH]c2ccccc2o1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC[n+]1cccc(C)c1.F[B-](F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)C(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCOC(=O)c1ccc(N)cc1 | 0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)OCC(COC(C)=O)OC(C)=O | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(CC)COC(C)=O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CN(SSN2CCOCC2)CCO1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | null | 0 |
CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)C=Cc1ccc2c(c1)OCO2 | 0 | 0 | 1 | null | 0 | 0 | 0 | null | 0 | null | 0 | null |
O=Cc1ccc2c(c1)OCO2 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)OCc1ccc2c(c1)OCO2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CCC2CC1C2(C)C | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCNCC(O)c1cccc(O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1ccc(O)c([N+](=O)[O-])c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(CNC1CCCCC1)OC(=O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1cc(C)c(NC(=O)C[C@H](CC(=O)[O-])c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1 | 0 | 0 | 0 | 0 | 1 | 0 | null | null | 0 | null | null | 0 |
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(F)c(Cl)c1F | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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