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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
O=C(c1ccccc1)c1ccc(O)cc1O | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | null | 0 |
Nc1nnc(N)[nH]1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(Nc1ccccc1)Nc1cnns1 | 0 | 0 | 1 | null | null | 0 | 0 | null | 0 | 0 | 1 | null |
CC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)Cn1cncn1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C(C)CN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 |
C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1cccc(C)c1NC(=O)C(C)N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCc1ncc(C[n+]2ccccc2C)c(N)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C1OC2(c3cc(Br)c([O-])cc3Oc3c2cc(Br)c([O-])c3[Hg]O)c2ccccc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
C[C@@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1.C[C@H](O)C(=O)O | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | null | 0 |
COC1=CC(=O)OC(CCc2ccccc2)C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=P1(N(CCCl)CCCl)NC(OO)CCO1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(=O)/C(C)=C/C1C(C)=CCCC1(C)C | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)[O-].[Na+] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)[O-].[K+] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CC(C)(O)C#CC(C)(O)CC(C)C | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
C=C1CCC2CC1C2(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21 | 0 | 0 | null | null | 0 | 0 | null | 0 | 0 | 0 | null | 0 |
O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 | 1 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
CC(c1cc2ccccc2s1)N(O)C(N)=O | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 |
O=C(Cl)C(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Nc1cc(Cl)ccc1Cl | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ccc(Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC | 0 | null | null | null | null | null | null | 1 | null | null | null | null |
CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1 | 0 | 0 | 0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 |
CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | null | 0 |
C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O | 0 | null | 0 | null | null | 0 | null | null | 0 | null | null | null |
C=C(C)[C@@H]1CC[C@@H](C)C[C@@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[PH](O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)CCC#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CO[Si](CCCNCCN)(OC)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)=CCCC(C)=CC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCO[PH](=O)OCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C | 0 | 0 | null | 1 | null | 1 | 0 | null | null | 0 | null | 0 |
CCCCCCCCCCCCn1cc[n+](C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
N[C@H](C(=O)O)[C@@H](O)c1ccc(O)c(O)c1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
c1csc(C2(N3CCCCC3)CCCCC2)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1cccc(C)c1NC(=O)NC1=CCCN1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
[O-][n+]1cc[n+]([O-])c2ccccc21 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
N=C(N)NCC1COc2ccccc2O1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCCCCCCCCn1cc[n+](CCCCCCCCCC)c1C | 0 | null | null | 1 | null | null | null | 1 | null | 1 | 1 | null |
CCOC(=O)Cc1ccc(-c2ccccc2)cc1 | 0 | 0 | null | 0 | 0 | 0 | 1 | null | 0 | null | 0 | 0 |
O=C(O)CNC(=O)c1ccccc1I | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)C(=O)NCCCC(=O)O | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCNC(=O)NCc1cccc(Cl)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1ccc2c(c1)Cc1ccccc1-2 | 1 | 0 | null | null | 1 | 1 | 0 | 1 | null | 0 | null | 1 |
Cc1nnc(-c2ccccc2)c(=O)n1N | 0 | 0 | 1 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)C(=O)OCCc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C/C=C(\C)C(=O)OCC/C=C\CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC/C=C\CCOC(=O)CCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(C(C)(C)C)c(O)c(C)c1Cn1c(=O)n(Cc2c(C)cc(C(C)(C)C)c(O)c2C)c(=O)n(Cc2c(C)cc(C(C)(C)C)c(O)c2C)c1=O | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 1 | null |
Cc1ccccc1C(N)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)O[C@@H]1CC2CCC1(C)C2(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)c1ccccc1N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNc1ccc(O)cc1.CNc1ccc(O)cc1 | 0 | 0 | 1 | null | 0 | null | null | 1 | null | null | 1 | null |
CC1=CC[C@@H]2C[C@H]1C2(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
COc1c2ccoc2cc2oc(=O)ccc12 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.c1ccc(CNCCNCc2ccccc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN[C@]1(c2ccccc2Cl)CCCCC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC | 1 | 1 | null | null | 1 | 1 | null | null | 0 | null | 1 | null |
CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 |
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC | 1 | 1 | 0 | null | 1 | 1 | 0 | null | 0 | null | 0 | 0 |
O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)nc(N)[nH]c21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc3c(c2)OCO3)C1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl | 0 | null | 0 | null | 0 | 0 | null | null | null | null | 1 | 1 |
CCCCCCCCCCCCN(CCO)CCO | 0 | null | 0 | null | null | 0 | null | null | null | null | null | null |
CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(O)C=Cc1ccc(C=CC(=O)O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CC(C)[C@]12CC(=O)[C@H](C)[C@H]1C2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12 | null | null | null | null | null | null | null | 0 | null | null | null | null |
CC(CO)Oc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COc1ccc(CN(CCN(C)C)c2ncccn2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(CCO)CC(C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN[C@@H]1C[C@H](N)[C@@H](OC2OC(CN)=CCC2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.CCN[C@@H]1C[C@H](N)[C@@H](OC2OC(CN)=CCC2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCCCCCCC[Sn](Cl)(Cl)CCCCCCCC | 0 | null | null | null | null | null | 0 | 1 | null | 1 | null | null |
COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C | null | null | null | null | null | null | null | null | null | 0 | null | null |
N=C(Nc1ccccc1)Nc1ccccc1 | 0 | 0 | 1 | null | null | 0 | 0 | 1 | 0 | 0 | null | 0 |
Cc1ccc(C)o1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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