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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
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 | 0 | 0 |
CC[C@H]1CC[C@H](NCc2cc3c(cc2OC)[C@H]2C[C@H]2C(=O)N3C)[C@H](c2ccccc2)N1 | 0 | null | 0 | null | null | 0 | null | 0 | null | 0 | 0 | 1 |
NC(=O)Oc1ccc(Cc2ccccc2)cc1 | 0 | 0 | 0 | 0 | 1 | null | 0 | null | 0 | null | 1 | 0 |
CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)[O-])cc1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccccc4c3)CC2)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
Oc1cn2c(n1)Nc1ccc(Cl)c(Cl)c1C2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)[O-])c1 | 1 | 1 | null | null | 1 | 0 | 0 | null | null | null | 0 | 0 |
COc1ccc(C(=O)/C(Br)=C\C(=O)O)cc1 | 0 | null | 0 | null | null | null | 1 | null | 1 | null | 0 | 1 |
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)COc2ccc(OC)cc2)[C@@H]1OC | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(Cc1ccccc1)Cc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(NNCNNC(=O)c1ccncc1)c1ccncc1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
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 | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)C(O)C(=O)NCCC(=O)NCCS | 0 | 0 | null | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
Clc1cc(Cl)c(Cl)cc1Cl | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCOC(=O)CCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOP(=S)(OCC)OP(=S)(OCC)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(O)OCCCOC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)c1n[nH]c(=S)n(N)c1=O | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1 | 0 | null | 0 | null | null | 0 | null | null | 0 | null | 1 | 0 |
O=[N+]([O-])c1cccc([N+](=O)[O-])c1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1ccccc1[N+](=O)[O-] | 0 | 0 | 1 | null | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 | 0 | null | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | null | 0 |
Cc1ccc(O)cc1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cccc(C)c1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C(O)c1c(O)c(-c2ccccc2)nc2ccccc12 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COc1ccc([C@@H]2Sc3ccccc3NC(=O)[C@@H]2O)cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CN1C2CCC(C)(C)C1CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCc1cccc2c(CCO)c[nH]c12 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Cl | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCC(C(=O)OCCN1CCOC(c2ccccc2)C1C)c1ccccc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(C)(C)c1ccc(C(=O)CCCCl)cc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)Nc1ccc(O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(N)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC=O | 0 | null | null | 1 | null | null | null | null | 0 | null | 1 | null |
COC(=O)/C=C\C(=O)OC | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 |
O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O | 0 | null | 1 | null | null | null | null | null | 0 | 1 | 1 | 1 |
Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O | 0 | 0 | null | null | 0 | 0 | 1 | null | 0 | null | null | null |
CC#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | null | 0 |
c1ccc(CCCc2ccncc2)cc1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 1 | 1 | 0 |
CC(=O)Nc1ccc(C)cc1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](c3ccccc3)S(=O)(=O)[O-])C(=O)N2[C@H]1C(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4ccc(n4)c(-c4cccc(O)c4)c4ccc2[nH]4)CC3)c1 | 0 | null | 1 | null | null | 0 | 0 | null | 0 | null | null | null |
N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O | 1 | 1 | 0 | null | 1 | 1 | 0 | null | 0 | null | 0 | 0 |
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O | 1 | 1 | null | null | 1 | 1 | 0 | null | 0 | null | null | 0 |
CCOC(=O)CC(C(C)=O)C(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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 | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 | 0 | 0 | null |
CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | null | 0 |
Cc1cccc(N)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C(C)C(=O)OCC(C)(C)COC(=O)C(=C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 | 0 | 0 | 0 | null | null | 0 | null | null | 0 | 0 | null | null |
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 | 1 | 1 | null | null | null | 0 | 0 | null | null | null | 0 | 0 |
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CN(N=O)c1ccc([N+](=O)[O-])cc1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
COc1cc(C(=O)OC(COCCC(C)C)CN2CCOCC2)cc(OC)c1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)Oc3ccccc3NC2=O)cc1 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | null | 1 |
COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 |
CN1CCC(N(Cc2cccs2)c2ccccc2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 |
O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(COc1ccccc1)NN | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1 | 0 | null | 1 | null | 1 | 1 | null | null | 0 | null | null | 0 |
CCOP(=O)(CC)Oc1ccc([N+](=O)[O-])cc1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | 0 | null |
CC(C)(O)c1ccc(C(C)(C)O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 | 0 | 0 | 1 | null | null | 0 | null | 1 | 0 | 0 | 1 | 1 |
C1C[C@H]2[C@@H]3CC[C@H](C3)[C@H]2C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(c1ccccc1)c1ccc(O)c(C(C)(C)c2ccccc2)c1 | 0 | null | 0 | null | null | null | null | null | 0 | null | 1 | null |
C=C[Si](OC)(OC)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCCCCCC(=O)[O-].OCC[NH+](CCO)CCO | 0 | 0 | 1 | 0 | 1 | 1 | 0 | null | 0 | 0 | null | 0 |
CN(C)CCN(C)CCN(C)C | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Oc1ccc(Cl)c(Cl)c1 | 0 | 0 | null | 0 | null | 1 | 0 | 1 | 0 | 0 | 1 | 0 |
Oc1c(Cl)cccc1Cl | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccccc1C=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
Oc1cc(Cl)cc(Cl)c1 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 1 | null |
Oc1cccc(Cl)c1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
Clc1cccc(Cl)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1cc(Cl)ccc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CCCCSCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CCc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2 | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | null | null | null |
c1cc2c(c(NC3=NCCN3)c1)CCCC2 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 |
Clc1ccccc1-c1nc(-c2ccncc2)no1 | 0 | 0 | 1 | null | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 |
O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 | 0 | 0 | 0 | 0 | null | 0 | 1 | null | 0 | 0 | 0 | 0 |
CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@@H]32 | 0 | 0 | 0 | 1 | 0 | null | 0 | null | 0 | 0 | 0 | 1 |
CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC | 0 | null | 0 | null | null | 0 | null | 1 | 0 | null | null | 0 |
CC(C)N1C(=O)N(c2ccccc2)CSC1=NC(C)(C)C | 0 | null | 0 | null | null | 0 | null | 0 | 0 | null | null | null |
O=C(O)Cc1c[nH]c2ccccc12 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=Cc1ccc(F)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)Cc1ccc(C(C)C(=O)O)cc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
Oc1cccc2cccnc12 | 0 | 0 | 0 | null | 0 | null | null | 1 | 0 | 1 | 0 | 1 |
c1ccc2[nH]ccc2c1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl | 0 | 0 | 1 | null | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 |
CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21 | 0 | 0 | null | null | null | 0 | null | null | 0 | 0 | null | 0 |
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