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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
OC[P+](CO)(CO)CO.OC[P+](CO)(CO)CO
| 0 | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 | null | null | 0 |
OC[P+](CO)(CO)CO
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
c1ccc2[nH]c(-c3cscn3)nc2c1
| 0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
Cn1c(=O)c2[nH]cnc2n(C)c1=O
| 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)CCN(Cc1ccsc1)c1ccccn1
| null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
S=P(N1CC1)(N1CC1)N1CC1
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 1 |
CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(S(N)(=O)=O)cc1
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CO/N=C1/C[C@]2(C[C@@H]3C[C@@H](CC=C(C)C[C@@H](C)C=CC=C4CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C
| 1 | 1 | 0 | 0 | null | null | null | null | 0 | null | 1 | null |
CON(C)C(=O)Nc1ccc(Cl)cc1
| 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1
| 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CNC(=O)N(C)c1nc2ccccc2s1
| 0 | 0 | 1 | null | 1 | 0 | 0 | null | 1 | 0 | 0 | 0 |
O=C(O)c1cccc(C(=O)O)c1
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1ccccc1C(=O)O
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1cccc(C(=O)O)c1C(=O)O
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)OC(=O)c1cc(C(=O)OC(C)C)cc([N+](=O)[O-])c1
| 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC1CCCO1
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nn1cnnc1
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1O[C@H]([C@H](O)CO)C(O)=C1O
| 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[N+]1(C)[C@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@@H]1[C@H]1O[C@@H]21
| 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | null | 0 | null |
COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC
| 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC(=O)Oc1cc(C)cc(C(C)C)c1
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
| 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COc1cc(C)nc(-n2nc(C)cc2OC)n1
| 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1
| null | null | null | null | null | null | null | null | null | 0 | null | null |
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
| 0 | 0 | 0 | null | null | null | 0 | 0 | 0 | 0 | 1 | 1 |
Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC[N+](C)(C)Cc1ccccc1Br
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1
| null | null | null | null | null | null | null | null | null | 0 | null | null |
CSC(=O)c1cccc2nnsc12
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC1CCC(O)CC1
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(=O)c1ccc(Cl)cc1
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(C)c(C(=O)O)c(C)c1
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCOc1ccc(N)cc1
| 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)C(=O)c1ccccc1
| 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(c1ccccc1)C1CCC1
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
CC(C)(C)c1ccc(S)cc1
| 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCOc1ccc(O)cc1
| 0 | 0 | null | null | 1 | 0 | null | 1 | 1 | 0 | 1 | 1 |
CCCC1CCC(=O)CC1
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC(CC)CCCCCCCN
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(=O)OC[C@H]1O[C@@H](O)[C@H](OC(=O)c2ccccc2C(=O)O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(=O)c2ccccc2C(=O)O)[C@H]1O
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C=C(C)C(=O)OCC
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOS(C)(=O)=O
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC=C1CC2C=CC1C2
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COP(=O)(O)OP(=O)(O)OC
| 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCCCC(CC)COCCCN
| 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | null | 0 |
CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(CC)COCCC#N
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 |
Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O
| 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 |
O=NN(CCCl)C(=O)NC1CCCCC1
| null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(Oc1c(Cl)cccc1Cl)C1=NCCN1
| null | null | null | null | null | null | null | null | null | 0 | null | null |
C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
| 1 | 1 | 0 | null | 1 | 1 | 0 | null | 0 | null | 1 | null |
CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
| 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 |
O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
| 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | null | null | null | 1 |
COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)[O-])n1
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCSP(=S)(OCC)Oc1ccc(SC)cc1
| 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 |
Cc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1
| 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1cc(Cl)ccc1OCC(=O)[O-]
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(CS)Nc1ccccc1
| 0 | null | 1 | 0 | 1 | 0 | 0 | 0 | 0 | null | null | 1 |
COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
| 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | null | 0 |
C[Si](C)(C)O[Si](C)(C)C
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C(C)CC(C)(C)C
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)=CC(C)(C)C
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1
| 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COc1cc(C(=S)N2CCOCC2)ccc1O
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cn1c(=N)[nH]c2[nH]cnc2c1=O
| 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1ccc(NC2OC[C@@H](O)[C@H](O)[C@H]2O)cc1
| 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)s1
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COc1cc2[nH]c(=O)[nH]c(=O)c2cc1OC
| 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@H]1[C@@H](c2ccccc2)N=C(O)N1C
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCOC(=O)CC(=O)c1cc(F)c(Cl)nc1Cl
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C=O)CC
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)NC(=O)c1ccccc1O
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C
| 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
BrCC(Br)C1CCC(Br)C(Br)C1
| 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 |
CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl
| 0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
Brc1cc(Oc2cc(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCC(Br)=C(Br)CO
| 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
BrC/C=C/CBr
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
N#CC(Br)Br
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 |
CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl
| 0 | 0 | null | null | null | 0 | null | 1 | 0 | null | 1 | 0 |
CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]
| 0 | 1 | 0 | null | null | 0 | null | null | 0 | 0 | 1 | null |
O=C1C(I)=CC(=C(c2cc(I)c(O)c(I)c2)c2ccccc2C(=O)O)C=C1I
| 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | 1 | null |
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(OC)OC
| 0 | 0 | 0 | 0 | 1 | 1 | 0 | null | 0 | null | 0 | 0 |
C=C(C#N)CCC#N
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
BrCc1cccc(Oc2ccccc2)c1
| 0 | 0 | 0 | 0 | 1 | null | 0 | null | 0 | 0 | null | 0 |
CC1(C)Cc2cccc(O)c2O1
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
SC1CCCCC1
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCOCCOCCOCCOCCO
| 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)([O-])CCO
| 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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