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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1 | 1 | 1 | 0 | 1 | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CC(C)NCC(O)COc1cccc2[nH]ccc12 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | 0 | null | 0 | 0 | null | 0 | 0 | null | null | null | null | null |
CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=Cc1cccc(CCl)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CCOP(=O)(OCC)SCCSCC | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=Cc1ccc(C(C)(C)C)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCN | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)[C@H](C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 |
N#CCC#N | 0 | 1 | null | null | 0 | 0 | null | 0 | 0 | 1 | null | null |
CCNCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 | 0 | 0 | 1 | null | 1 | 1 | null | 1 | 1 | 0 | 1 | 1 |
CCCCCCCCCC(=O)N(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(=O)[O-].C=CC(=O)[O-].[Zn+2] | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 |
Nc1nc2nc[nH]c2c(=S)[nH]1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 1 |
CS(=O)(=O)c1ccc([C@@H](O)[C@@H](COC(=O)CN)NC(=O)C(Cl)Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC1(C)C2=CCCC(C)(C)[C@]23CC[C@H]1C3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(CCO)CCCC(C)(C)O | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1 | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | null | null | null |
Cc1cc(N)n(-c2ccccc2)n1 | 0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C(C)C(=O)OCCOCCOCCOCCOC(=O)C(=C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | 0 | 0 | 1 | null | null | 0 | 0 | 1 | 0 | 0 | null | null |
COc1ccc(CN2CCNCC2)c(OC)c1OC | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc2c(c1)c1c3n2CCN(C)C3=NCC1 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1 | 0 | 0 | null | 1 | null | 0 | 0 | 0 | null | 0 | null | 0 |
CCCCOC(=O)c1ccc(O)cc1 | 0 | 0 | 0 | null | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 |
CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
CCCCCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | 1 | 1 | 0 | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
OCCBr | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
O=C([O-])CCCOc1ccc(Cl)cc1Cl | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC/C=C\C=C\C(=O)OCC | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | null | 1 | null |
CCCCCC[n+]1ccccc1.F[B-](F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Clc1nnc(Cl)c2ccccc12 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
Cc1cc(O)c(Cl)c(C)c1Cl | 0 | null | 0 | null | null | 0 | 0 | null | 0 | null | 1 | null |
CC(C)CCCO | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC/C=C/CCCCCCCCCCOC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C/C=C/C/C=C\CCCCCCCCOC(C)=O | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | 1 | 0 | 0 |
C/C=C/C=C/CCCCCCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 1 | 0 | 0 |
C=CC(=O)OCCCCOC(=O)C=C | 0 | 1 | 0 | null | 0 | 0 | 1 | 1 | 1 | null | 0 | null |
O=[N+]([O-])/C=C/c1ccccc1 | 0 | null | null | null | 0 | 0 | null | null | 1 | null | null | 1 |
COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCn1cc[n+](C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCI | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cccc2c1cc1ccc3cccc4ccc2c1c34 | 0 | 1 | 1 | 0 | 0 | null | 1 | 1 | 0 | 1 | null | 1 |
CCCCCCCCCCCCCCCBr | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOP(=S)(Oc1cnc(C(C)(C)C)nc1)OC(C)C | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)CS | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 |
COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1 | 0 | 0 | null | null | null | null | 0 | 0 | 0 | 0 | null | null |
CCCCCC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CCCOC(=O)C(C)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCC(C=O)=Cc1ccccc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc(-c2ccc(-c3ccccc3)cc2)cc1 | 0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 1 | 0 | null | 0 |
OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)(C#N)/N=N/C(C)(C)C#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(CC)CCCC | 1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC/C=C\C#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)S | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC(C)OCC1CO1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
CC(C)OC(=O)Cc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 |
CC(C)Nc1ccc(Nc2ccccc2)cc1 | 0 | 0 | 0 | null | null | 0 | 0 | 1 | 0 | null | null | 1 |
Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1 | 0 | 0 | null | 0 | 0 | 0 | 1 | 1 | 0 | null | 1 | 1 |
COP(OC)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCC(C)(C)c1ccc(O)c(C(C)(C)CC)c1 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | null | null | 1 | null |
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1 | 0 | 0 | 0 | null | null | 0 | 0 | 1 | 0 | null | 1 | 0 |
OCCO[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O | 1 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCCCCCCCC1CO1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C | 0 | 0 | null | 0 | 0 | 0 | 0 | null | null | null | 0 | 0 |
C[Se]CC[C@H](N)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(O[C@@H]1C[C@@H]2C[C@@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | null | null |
O[C@@H]1[C@H](O)CN2CCC[C@@H](O)[C@H]12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCC(=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(=O)C[C@@]21C | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
C=CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC | 0 | 0 | 0 | null | 0 | 0 | null | null | null | null | 1 | 0 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC/C=C\CC/C=C/CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C(C)CCC[C@H](C)CCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCC1CCC(=O)O1 | 1 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 |
CC1CCc2nccnc21 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCCC1CO1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CCC(C(C)(C)S)C(=O)C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC(C)C(=O)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
CCCc1ccc(O)c(OC)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)C(=S)SC(=S)N(C)C | 0 | 0 | null | null | null | 1 | null | null | 1 | 1 | null | 0 |
CN(C)C(=S)SSC(=S)N(C)C | 0 | null | 0 | null | null | 0 | null | null | 1 | 1 | 1 | 0 |
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