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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
CC/N=c1/cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C | 0 | null | null | 1 | null | 0 | null | 1 | 0 | 1 | null | 1 |
CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 |
CO[Si](C)(OC)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C1Nc2ccccc2C1=O | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
CCN(CC)C1CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc2ncccc2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(=O)c1c(O)cc(O)cc1O | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
O=[N+]([O-])c1ccccc1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1cccc2ccccc12 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
O=NN1CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=c1c2ccccc2oc2ccccc12 | 0 | 0 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccccc1N=O | 0 | 0 | null | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 |
O=C(O)CN(CC(=O)O)CC1=CC2C(=CC1=O)Oc1cc(O)c(CN(CC(=O)O)CC(=O)O)cc1C21OC(=O)c2ccccc21 | 0 | null | 0 | 0 | null | 0 | null | null | 0 | null | null | 0 |
CN(C)P(=O)(N(C)C)N(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCC(N)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCOc1cc(C)c(O)c(C)c1C | 0 | 0 | 1 | null | 0 | 0 | 0 | null | 0 | null | 1 | 0 |
Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl | 0 | 0 | 0 | null | null | 0 | 1 | null | 0 | 1 | 1 | 1 |
CCCCCCC(O)CCCCCCCCCCC(=O)OC | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)OC(=S)[S-] | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 | 1 | null | 0 |
CCc1cccc(CC)c1N(COC)C(=O)CCl | 0 | 0 | 0 | null | 0 | 0 | null | 1 | 0 | null | null | null |
CNC(=O)ON=C(C)SC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1ccc([N+](=O)[O-])cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)([O-])CCN1CCN(CCO)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br | 0 | 0 | 0 | null | null | 0 | 0 | null | null | 0 | null | 0 |
N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO | 0 | 0 | 0 | 1 | null | 0 | 0 | 1 | null | 0 | 1 | 0 |
C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O | 1 | 1 | 0 | null | 1 | 1 | null | 1 | 0 | 1 | null | null |
O=C(CCCCCCC(=O)Nc1ccccc1)NO | 0 | null | 0 | null | null | 0 | 0 | null | 1 | 0 | 0 | 1 |
CCCOC(OCCC)OCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)CCCCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Nc1cc[nH]c(=O)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC[N+](CC)(CC)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)CC(=O)CCl | 0 | 1 | 0 | null | 0 | 0 | 1 | 0 | 1 | null | null | null |
C=C(C)C(=O)OCCCCCCOC(=O)C(=C)C | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNCCc1ccccn1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
C[C@H](C(=O)[O-])c1cccc(Oc2ccccc2)c1.C[C@H](C(=O)[O-])c1cccc(Oc2ccccc2)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H](c4ccccc4)S(=O)(=O)[O-])[C@@H]3SC2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F | 0 | null | null | null | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO | null | null | null | null | null | null | null | null | null | 1 | null | null |
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O.COC(N)(CO)CO | 0 | null | null | 0 | null | null | 0 | null | 0 | null | 0 | 0 |
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C[C@H](N)[C@H](O)c1cccc(O)c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
c1cc(OCC2CO2)cc(OCC2CO2)c1 | 0 | 0 | 0 | null | null | 0 | null | 1 | 0 | null | 0 | 1 |
O=C1CCc2ccccc2O1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(C)OC(=O)NC1=O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC(=O)CSP(=S)(OC)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O | 0 | null | 0 | null | null | 0 | null | null | 0 | 1 | 1 | 1 |
BrC(Br)C(Br)(Br)Br | 0 | 0 | null | null | 0 | 0 | 0 | null | 0 | null | 0 | 1 |
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Clc1ccc(C(Cl)(Cl)Cl)c(Cl)c1 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
CCCCNc1ccc(C(=O)OCCN(C)C)cc1 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1 | 0 | 0 | 0 | null | 1 | 0 | 0 | 1 | null | null | 0 | 0 |
COC(=O)C1CCC(C(=O)OC)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCC(C)(CN(C)C)OC(=O)c1ccccc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO | 0 | null | 0 | null | null | 0 | null | null | 0 | null | null | 0 |
CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | null | 0 |
CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 |
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC | 1 | 1 | 0 | 0 | 1 | 1 | 0 | null | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1ccccc1[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)CBr | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
NCC(O)c1cccc(O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Oc1cc(Cl)c(Cl)c(Cl)c1 | 0 | null | 0 | null | null | null | null | null | 0 | 1 | 1 | null |
CC(O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 0 | 0 | 0 | 0 | 1 | 1 | 0 | null | 0 | null | 0 | 0 |
C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 | null | null | 1 |
CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N | 0 | 0 | 1 | null | 0 | 0 | null | 0 | 0 | 0 | null | 0 |
CCOc1cc(-c2nccc3cc(OC)c(OC)cc23)cc(OCC)c1OCC | 0 | 0 | 1 | null | null | 0 | 0 | null | null | null | 0 | 0 |
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 1 | null | null | null | 1 | null | 0 | null | 0 | null | 0 | 0 |
Cc1nc(-c2ccc(Cl)cc2)oc1COC(C)(C)C(=O)O | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
CN1CCC(OC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
N[Pt]1(N)OC(=O)C2(CCC2)C(=O)O1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
CCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC(=O)OCCC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccccc1NC(=N)NC(=N)N | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C1=Cc2ccccc2C1 | 0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(O)C(=O)Cc1c[nH]c2ccccc12 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
O=[Se](O)O | 0 | 0 | null | null | null | 0 | null | 1 | null | 0 | 1 | 1 |
NC(N)=[Se] | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | null | 0 | null | 1 | 1 |
CCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C([O-])[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CCCCCCCCCCCCCCC(=O)O | 0 | 0 | 0 | null | 0 | 0 | 1 | null | 0 | null | 0 | 0 |
CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCOS(=O)(=O)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COS(=O)(=O)[O-].Cn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C | 0 | 0 | 0 | null | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1 | 0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(NC=O)c(C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1ccc(C=O)s1 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC1(C)C2CCC3(C2)[C@H]1C(=O)CCC3(C)C | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)c1ccc2c(c1)CCCC2 | 0 | 0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(=O)CCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)CCc1ccc2c(c1)OCO2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(C)(CCC=C(C)C)OC(=O)CC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(CCC(C)=O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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