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(CC=O)CCCC(C)(C)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 | 0 | 0 | null | null | null | null | null | null | null | null | 1 | null |
COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1 | 0 | null | null | null | null | 0 | null | null | null | null | null | 1 |
CCN(CC)CCNC(=O)COc1ccc(OC)cc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | null | null | 0 |
CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | null |
Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CC(C)COC(=O)CCCCC(=O)OCC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=c1sc2ccccc2c(O)c1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21 | null | null | null | null | null | null | null | 1 | null | 1 | null | null |
O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCNC1(c2cccs2)CCCCC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCN(O)CC | 0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COc1cc(CC(C)N)c(OC)cc1Br | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 |
Cc1ccc2c(Cl)cc(Cl)c(O)c2n1 | 0 | 1 | 0 | null | null | null | 1 | 0 | 1 | 0 | 1 | null |
CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1 | 0 | 0 | 0 | 0 | 1 | null | 0 | null | 0 | 0 | 0 | 0 |
CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2 | 0 | null | 1 | null | null | null | null | null | null | null | 1 | null |
CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13 | 1 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | null | 0 | 0 |
CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12 | null | null | null | null | null | null | null | null | null | 0 | null | null |
COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(=O)NC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1 | 0 | null | 1 | null | 1 | null | 1 | 0 | 0 | 1 | 1 | null |
O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl | 1 | 1 | null | null | null | 0 | 0 | null | 0 | null | 0 | 0 |
CC(C)c1cccc(C(C)C)c1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CNC(C)CC1CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
[O-][Cl+3]([O-])([O-])[O-] | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(C)N=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=NN(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
O=Nc1ccc(Nc2ccccc2)cc1 | 0 | null | 0 | null | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 |
CCCN(CCC)N=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[N+](C)(C)C | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=NN1CCCCCCC1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc(OC)c(OC)cc1C=O | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C(C)C(=O)OC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
N=C(N)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC[N+](CCCC)(CCCC)CCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)CC(=O)OC(C)(C)C | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N=C(N)NN | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCCSSCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
Cc1ccc(C(N)=O)cc1N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ClCCCCCCCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C(=O)CC(C)(c2ccccc2)C1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C | null | null | null | 1 | null | 0 | null | null | null | null | 1 | 0 |
C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-] | 0 | 0 | 0 | 0 | 1 | 0 | null | 0 | 0 | 0 | null | 0 |
C[C@H]1CCC[C@@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Nc1ccc2cc(S(=O)(=O)O)ccc2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34 | 0 | 1 | 1 | null | null | null | 1 | 1 | 0 | 1 | null | 1 |
Nc1ccc(-c2ccc(N)cc2)cc1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 |
N#CC(CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1 | 0 | 0 | null | 1 | null | 0 | null | null | null | 0 | null | null |
[Ba+2] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=Cc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)CP(=O)(OCC)OCC | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
O=C(O)COCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Clc1ccc(C(Cl)(Cl)Cl)cc1Cl | 0 | 0 | 1 | null | 0 | 0 | 0 | null | 0 | null | null | 0 |
CCCCC | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 |
N#CC(C#N)=C(C#N)C#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
C1CCC2=NCCCN2CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
O=C(O)c1c2ccccc2cc2ccccc12 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
O=C(CBr)c1ccccc1 | 0 | 0 | null | 0 | 1 | 0 | 0 | 1 | 0 | null | 0 | 0 |
C[N+](C)(C)CC(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1nc(Cl)cc(Cl)n1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
COc1ccc(C=O)cc1O | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCN(CC)CCNC(=O)c1ccc(N)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=c1c(=O)c2cccc3cccc1c32 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | null | null | 1 |
O=c1[nH][nH]c2ccccc12 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 |
CC1(C)C(=O)N(Cl)C(=O)N1Br | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
O=C1C(I)=CC(=C(c2cc(I)c([O-])c(I)c2)c2ccccc2C(=O)[O-])C=C1I | 0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 | 0 | 1 | null |
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 | 0 | null | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 |
CNC(=O)N(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(CCO)CCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC1CCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | null | null | null |
C=CC(=O)NCNC(=O)C=C | 0 | 0 | 0 | null | null | 0 | null | 1 | 0 | 0 | 0 | 0 |
C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N#CSCSC#N | 0 | null | 0 | null | null | 1 | 1 | null | 1 | 1 | null | 1 |
Nc1ccccc1-c1ccccc1 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(C(=O)c2ccccc2)cc1 | 0 | 0 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC | 0 | null | null | null | null | null | null | null | null | null | 1 | null |
CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC[C@@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 | null | null | 0 |
CCCCS | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC[C@H](O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 |
Brc1c(NC2=NCCN2)ccc2nccnc12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 |
C[S+](C)CCC(N)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N\OCC(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-] | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.