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+]([O-])c1ccc(Nc2ccccc2)cc1 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 1 | null |
O=[N+]([O-])c1ccc([O-])cc1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
O=S(=O)([O-])c1ccc(O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
c1cc(N(CC2CO2)CC2CO2)ccc1Cc1ccc(N(CC2CO2)CC2CO2)cc1 | 0 | null | 0 | null | null | null | null | 1 | 1 | 1 | null | 1 |
CC(=O)Nc1ccc(S(N)(=O)=O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(OCc1ccccc1)c1ccccc1O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 |
c1ccc(CSCc2ccccc2)cc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | 0 | null | 0 |
O=C(Cc1ccccc1)OCc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(=O)C(Cl)C(=O)N(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
N#CC1(N)CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1CCCCCN1SSN1CCCCCC1=O | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | null | 0 |
CCOC(=O)NNc1ccc(N(CC)CC(C)O)nn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)CCC(=O)O | 1 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
S=C(SSC(=S)N1CCCCC1)N1CCCCC1 | 0 | null | null | null | null | 1 | 0 | null | 1 | null | 0 | 0 |
COC(=O)CC#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CCCCCCN | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C | 1 | 1 | null | null | 0 | null | null | null | 0 | null | 1 | 0 |
CC(C)NC(=O)NC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCCC(Br)C(=O)O | 0 | 0 | 0 | 0 | 0 | null | 1 | null | 0 | null | 1 | null |
C=CCOCC(O)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)c1ccc(C)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1cc(O)c2ccccc2c1O | 0 | 0 | 1 | null | null | 0 | null | 1 | 0 | null | null | null |
O=S(=O)(O)CCCN1CCOCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCNc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
FC(F)(F)c1ccc(Cl)cc1Cl | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1ccc(Sc2ccc(O)cc2)cc1 | 0 | 0 | 0 | 0 | 1 | 1 | null | 1 | 0 | 0 | 1 | null |
O=C(c1ccc(O)cc1)c1ccc(Cl)cc1 | 0 | null | null | null | 1 | 1 | 0 | 1 | 0 | 0 | null | 0 |
Oc1ccc(Nc2ccccc2)cc1 | 0 | 0 | null | 0 | 1 | 1 | null | null | 0 | 0 | 1 | null |
C=CC(=O)OCCCCCCCC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O | 0 | 0 | 1 | 0 | 1 | 1 | 0 | null | null | 0 | 1 | 0 |
CCCCC(CC)COC(=O)CC#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O | 0 | 0 | 1 | 0 | null | 0 | null | null | 0 | 1 | 1 | 1 |
CCCCN(CCCC)CCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(O)c(C)c(C)c1O | null | null | null | null | null | null | null | null | null | 0 | null | null |
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=NN(CCCl)C(=O)NCCCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null |
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O | 0 | 1 | null | 1 | null | 1 | null | null | 1 | null | 1 | 1 |
CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(c2ccccc2)OC(C(=O)O)=CC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 |
CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@@H](C)N1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(Cc1ccccc1)(NC(=O)CN)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCO[Si](OCC)(OCC)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)C[C@H](O)[C@@H]1N1CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
O=Cc1ccco1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccoc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCC1CO1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccccc1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O | 1 | 0 | 1 | 0 | 1 | 1 | 0 | null | 0 | null | 0 | 0 |
C=CC1CO1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCN1C(=O)C(CC(C)C)NC1=S | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 |
CC(C)CC(C)N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCCCCCCSCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=Cc1ccccc1C=O | 0 | 1 | 0 | null | 1 | 0 | null | 0 | 1 | 0 | 1 | 1 |
CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | null | 0 |
Cc1cc(C)n(CO)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CCN1CN(CC)CN(CC)C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ncc([N+](=O)[O-])n1CC(O)CCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null |
NCC1CCC(C(=O)O)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)Nc1ccc(Cl)c(Cl)c1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)C(O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC[C@H](C)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSC([C@H](N)[C@H](C)CC)=N1)C(=O)N[C@@H]1CCCCNC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](CCCN)NC1=O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
O=S(=O)([O-])c1ccccc1C=Cc1ccc(-c2ccc(C=Cc3ccccc3S(=O)(=O)[O-])cc2)cc1 | 0 | null | 0 | 0 | 0 | null | null | null | 0 | null | 0 | 1 |
O=C/C(Cl)=C(/Cl)C(=O)O | 0 | 0 | 0 | null | 0 | 0 | null | 1 | 1 | null | null | 1 |
Cl[C@H]1OCCO[C@@H]1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1cc(Cl)c(N)c(Cl)c1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
Nc1c(Cl)cc([N+](=O)[O-])cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
O=C1C(Cl)=C(Cl)C(=O)c2ccccc21 | 0 | 0 | 1 | 1 | null | null | 0 | null | 0 | 1 | 1 | null |
C=C(C)C(=O)Nc1ccc(Cl)c(Cl)c1 | 0 | 0 | 1 | null | 0 | 0 | null | 1 | 0 | 0 | 1 | 1 |
O=C(O)C(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCC(=O)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCOC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCN | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCOP(=O)(OCCCC)OCCCC | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N | 0 | null | 1 | null | null | 0 | 0 | 1 | 0 | 0 | 1 | 1 |
Oc1cc(Cl)c(Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 |
CCC(C)(CCC(C)C)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C1c1cccc([N+](=O)[O-])c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCCCc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=c1[nH]c(=O)c2c[nH]nc2[nH]1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C=CCSSCC=C | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
C=C(C)C(=O)O[Sn](CCCC)(CCCC)CCCC | 0 | null | null | null | null | null | 1 | 1 | null | 1 | 1 | null |
CC(C)CCCC(C)(C)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC/C=C/C=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=COCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(O)c1ccco1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Subsets and Splits