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(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 | 0 | null | 0 | 1 | null | null | null | 0 | 0 | 1 | 1 | 1 |
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O | 1 | 0 | 0 | null | 0 | 0 | null | null | 0 | null | 0 | 0 |
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)[C@@H]1OC | 0 | 0 | null | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 | 0 | 0 | 1 |
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 |
CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | 1 |
CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 1 | 0 |
CCCCCCCCCCCCCCCCCCN(C)C | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCCCOCCOCCOC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1CCCCO1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCOC(=O)CC#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | 0 | 0 | 0 |
N[C@@H](Cc1ccc(O)cc1)C(=O)O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCCC(CCC)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(Cc1ccccc1)c1ccccc1 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)NCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(N)CCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCN(CC)CCOC(=O)c1ccc(N)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)C1CCOC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1cc(N)cc(C(=O)O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N#CC(Br)(Br)C(N)=O | 0 | 0 | 0 | null | null | 0 | 0 | null | 0 | 0 | 0 | 0 |
N#Cc1c(Cl)cccc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc2occc2c1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1nc(N)nc(-c2ccccc2)n1 | 0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1ccccc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(c1ccccc1)C(O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1C=CC(=O)C=C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
c1ccc2sc(SSc3nc4ccccc4s3)nc2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 |
c1ccc2[nH]nnc2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
ClC(Cl)(Cl)c1ccccc1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NNC(=O)c1ccccc1 | 0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCCC/C=C/C=C\C=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CC(C)=CCCC(C)CC(=O)O | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCc1nccnc1CC | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 |
c1ccc(Nc2cccc3ccccc23)cc1 | 0 | 0 | 1 | null | 1 | 1 | 0 | 0 | 0 | 0 | null | 0 |
N#Cc1ccncc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@@H](N)[C@@H](O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCCCN1CCOCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CN | 0 | null | 0 | null | null | null | null | null | null | null | null | null |
O=[N+]([O-])c1cc[n+]([O-])cc1 | 0 | 0 | null | null | null | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC1(C)CC(=O)CC(C)(C)N1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)C(O)C(O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C | null | null | null | null | null | null | null | null | null | 0 | null | null |
Sc1ccccc1 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
O=c1c2ccccc2c(=O)c2c1cc(Cl)c1[nH]c3c([nH]c12)c(Cl)cc1c(=O)c2ccccc2c(=O)c13 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1 | 1 | 0 | 1 | null | null | 0 | 0 | null | 1 | 0 | 1 | 0 |
CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1CCN(c2cc3c(nn2)Oc2ccccc2N3C)CC1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C(N/N=C/c1ccccc1O)c1ccncc1 | 0 | 0 | 1 | null | null | null | null | 0 | 1 | null | null | null |
Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1 | 0 | 1 | 1 | 1 | 0 | null | null | null | 0 | 1 | 1 | 1 |
NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(Nc1ncc([N+](=O)[O-])s1)c1cccs1 | 0 | null | 1 | null | null | 0 | null | 1 | null | 0 | 1 | null |
CC(C)(O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc(F)cc2)cc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNCc1ccc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1 | 0 | 0 | 1 | null | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1 | 0 | 0 | 0 | 1 | null | null | null | 1 | 0 | 0 | 0 | 0 |
Cc1cc(CCN2CCN(c3nsc4ccccc34)CC2)cc2c1NC(=O)CC2(C)C | 0 | null | 0 | null | null | 0 | null | 1 | null | 1 | null | null |
O=c1[nH]c2ccc(S(=O)CCN3CCC(Cc4ccc(F)cc4)CC3)cc2o1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | null | 0 |
Nc1cc(Cl)c(O)c(Cl)c1 | 0 | 0 | 1 | null | 0 | 0 | null | 1 | 0 | 0 | 1 | 1 |
O=C1CCC(C2CCCCC2)CC1 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 |
OC1CCC(C2CCCCC2)CC1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl | 0 | 0 | 1 | 0 | null | 0 | null | 1 | 0 | null | null | null |
O=C(O)c1ccc([Hg]Cl)cc1 | 0 | null | 0 | null | null | 1 | 1 | 1 | null | 1 | null | null |
Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCOP(=O)(O)OCCCC | 0 | 0 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 |
NC(=O)c1ccc([N+](=O)[O-])cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCO[Si](OCCC)(OCCC)OCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O | 0 | null | 0 | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 |
CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O | null | null | null | null | null | null | null | null | null | 0 | null | null |
CCCCCCCCCCCC[n+]1ccc2ccccc2c1 | 0 | null | null | null | null | 0 | null | null | null | null | 1 | null |
CCCC(=O)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
Oc1ccccc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(Cl)C(=O)O | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)CCCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[Cd] | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(OC)c(C(O)CNC(=O)CN)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CSc1cnccn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(C)(CCC=C(C)C)OC(=O)C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)OC=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
N#Cc1cccc(C#N)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)/C=C/C(=O)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CCC(C)COC(C)=O | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc(Cc2ccccc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@H]1CNCCc2ccc(Cl)cc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCC(C)OC(=O)c1ccc(O)cc1 | 0 | 0 | 1 | null | 1 | 1 | 0 | 0 | 0 | 0 | null | 0 |
Cc1ccc(NC(=O)N(C)C)cc1NC(=O)N(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
[O-][n+]1ccccc1SSc1cccc[n+]1[O-] | 0 | 1 | null | null | null | 0 | 1 | null | 1 | null | 1 | 1 |
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