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-][N+](=Nc1ccccc1)c1ccccc1 | 0 | 0 | 1 | null | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS(=O)(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CCNCS(=O)(=O)[O-])C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC1=O)[C@@H](C)O | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 |
ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCOC(=O)CC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CCCNCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(CC)COC(=O)/C=C\C(=O)OCC(CC)CCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)(O)C#CC(C)(C)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)[O-].CC(=O)[O-].[Mg+2] | 0 | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)CNCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
ClC(Cl)(Cl)C(Cl)(Cl)Cl | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl | 0 | 0 | 0 | 1 | 0 | 0 | null | null | null | 1 | null | null |
CN1CCN(C2=Nc3cc(F)ccc3Cc3ccccc32)CC1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
C=CCCC(=O)O | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN=C=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
[Na]I | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[N+](C)(C)Cc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cccc(C=O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[N+](C)(C)CC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccccc1CCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)c1cccc(C(C)CC)c1O | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CCCC[N+](C)(CCCC)CCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 |
CN1[C@H]2CC[C@@H]1C[C@H](O)C2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
O=C1c2ccccc2CCc2ccccc21 | 0 | 0 | 0 | null | 1 | null | 0 | 0 | 0 | 0 | null | 0 |
N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
BrCCCCCBr | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCCc1ccc(O)cc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C | 1 | null | 0 | null | null | 0 | 0 | null | 0 | null | 1 | 0 |
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 | 0 | null | 0 | null | null | 0 | null | null | null | null | 1 | null |
NCC(O)c1ccc(O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=CNNC=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCNC(=S)NCC | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1 | 0 | 0 | 0 | null | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 1 |
CCOC(=O)/C=C\C(=O)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CCN(C=O)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCCOCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)S | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCOC(=O)c1ccc(O)cc1 | 0 | 0 | null | null | 1 | 1 | 0 | null | 0 | 0 | 1 | 0 |
O=C(OCc1ccccc1)c1ccc(O)cc1 | 0 | 0 | 0 | null | 1 | 1 | 0 | 0 | 1 | 1 | null | 0 |
CCCCC(CC)COC(=O)c1ccc(O)cc1 | 0 | 0 | 0 | null | 1 | 1 | 0 | 0 | 0 | null | 1 | null |
CC(=O)c1ccc(Cl)c(Cl)c1Cl | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null |
CCCCCCCOC(=O)c1ccc(O)cc1 | 0 | 0 | 0 | null | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 |
CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)C=Cc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)c1ccc(O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)c1ccc(O)cc1 | 0 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCCc1cnc[nH]1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCC/C=C\CCCCCCCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C(=O)C(C)(C2=CCCCC2)C(=O)N=C1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COS(=O)(=O)[O-].C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCCCCCCn1sccc1=O | 0 | 0 | 0 | null | null | null | null | null | 0 | 1 | 1 | 1 |
C=CCCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
CCCCCCCCOc1ccc(C(=O)O)cc1 | 0 | 0 | null | null | 0 | 0 | null | null | 0 | null | 1 | null |
CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 | 0 | 1 | 1 | null | null | 0 | null | null | 0 | 0 | null | 1 |
O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1 | 0 | null | 0 | 0 | 0 | null | null | null | 0 | null | 0 | 1 |
c1ccc2c(c1)CCCC2C1=NCCN1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1 | 0 | 0 | null | null | null | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC(CN(C)C)CN1c2ccccc2CCc2ccccc21 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 |
CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc2sc(SSN3CCOCC3)nc2c1 | 0 | 0 | 1 | null | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 |
N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F | 0 | 0 | 0 | null | null | 0 | 0 | 1 | 0 | 0 | null | null |
CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@H](C)O[C@H](C)C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | 0 | 0 | 0 | 1 | null | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl | 0 | null | 1 | 1 | null | 0 | null | null | null | 0 | null | null |
CCOP(=O)(OCC)OP(=O)(OCC)OCC | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 |
O=C1N=C2SCCN2C(=O)C1Cc1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C1NC2NC(=O)NC2N1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C[N@+]12CCCC[C@@H]1CCC(=C(c1cccs1)c1cccs1)C2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC1(C)O[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 | 0 | 0 | null | 1 | 0 | 0 | 0 | null | 0 | 0 | 0 |
CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 | 0 | 1 | 0 | 0 | 0 | null | null | 0 | 0 | null | 0 |
O=C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C[C@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H](C)N1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
COc1ccc(Cc2cnc(N)nc2N)cc1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O | 0 | 0 | 0 | null | null | 0 | null | null | 0 | null | null | 0 |
Cc1cnc(C(=O)O)c[n+]1[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C1c2ccccc2C(=O)c2cc(O)ccc21 | 0 | null | 1 | null | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 |
CCNc1nc(NC(C)(C)C)nc(SC)n1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
CNC(=O)N(C)c1nnc(C(C)(C)C)s1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1[nH]c(=O)n(C(C)(C)C)c(=O)c1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C([O-])CF | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCOCC(C)OCC(C)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)C=C | 0 | 1 | 0 | null | null | null | 1 | 1 | 1 | null | 0 | 0 |
C=CC(=O)OCCCCCC(C)C | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cl/C=C/Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cl/C=C\Cl | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(O)CCCOc1ccc(Cl)cc1Cl | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C=Cc1ccc(C)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCC(Cl)CCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NC(=O)Nc1ccc(Cl)c(Cl)c1 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | null |
O=C(O)c1cccc(C(F)(F)F)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Subsets and Splits