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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
C/C=C\c1ccc(OCC)c(O)c1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C | 0 | null | 0 | 1 | 0 | null | null | null | null | null | 1 | null |
O=C(O)CSCC(=O)NC1CCSC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(C)=CCOc1c2occc2cc2ccc(=O)oc12 | 0 | 0 | 1 | null | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
N=C(N)NCCCCNC(=N)N | 0 | 0 | 0 | 0 | 1 | 1 | 0 | null | 0 | null | 0 | 0 |
CCN(CC)N(O)N=O.CCNCC | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O | 0 | null | 1 | 0 | 0 | null | null | null | 1 | null | 1 | 1 |
C[n+]1ccn(Cc2ccccc2)c1 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 |
C=CCn1cc[n+](C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 | 0 | null | null | null | null | null | 0 | null | null | null | null |
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 | 0 | 0 | 0 | null | 1 | 1 | 0 | 1 | 0 | 0 | null | 0 |
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | null | 0 | null | 0 | 0 |
CCCCCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)CCCCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCC=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCC/C=C/CCCCCCCC(=O)O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCCCC(=O)O | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC(=O)CC | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)C#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CCOC(=O)c1ccccc1N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCNc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1nc2c(ncn2COCCO)c(=O)[nH]1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ncnc2[nH]cnc12 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | 0 | 0 | null | null | 0 | 0 | 0 | null | 0 | null | null | null |
N#Cc1ccc(C2CCCc3cncn32)cc1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CN(C)c1ccc(N=NS(=O)(=O)[O-])cc1 | 0 | null | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
CC[N+](=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1ccc([N+](=O)[O-])cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC[N+](=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1ccc2[nH]cnc2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
COc1ccccc1[N+](=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC(=O)O/N=C/C(C)(C)S(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1ccc2c3c(cccc13)CC2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 |
Nc1ccc([N+](=O)[O-])cc1 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 |
Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1 | 1 | null | 1 | null | 1 | null | 0 | null | 1 | null | 1 | 1 |
Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
NC(CO)C(=O)NNCc1ccc(O)c(O)c1O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
C=CC[N@@+]12CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(C=C([C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CC)c1cc(C)nc2ncnn12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1 | 0 | 0 | null | 1 | null | 0 | null | null | 0 | null | null | null |
CCOP(=S)(OCC)Oc1nc(Cl)n(C(C)C)n1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)c1ccc(I)cc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
II | 0 | 0 | null | null | 0 | 0 | 0 | null | 0 | null | null | 0 |
Oc1c(Br)cc(Br)cc1Br | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 |
CCOC(=O)c1ccccc1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(Oc1ccccc1)c1ccccc1O | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOP(=S)(OCC)Oc1ccc(S(C)=O)cc1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1 | 0 | 0 | null | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
Cc1ccc(S(=O)(=O)[O-])cc1.[Na+] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1C=[C-]C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn+] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)CCC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | null |
COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O | null | null | null | null | null | null | null | null | null | 0 | null | null |
N=C(N)NS(=O)(=O)c1ccc(N)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(CC)COC(=O)CS | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
C=C(C)C(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC[N+](C)(C)CC=C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 1 | null | null |
COC(C)(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)OC(C)C | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 1 | null | 0 |
CCCCCCCCS(=O)(=O)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
Cn1nnc2c(C(N)=O)ncn2c1=O | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C([O-])C(Cl)(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | null | null |
CCC(C)(C)C(=O)OC1=C(c2cc(Cl)cc(Cl)c2)C(=O)OC12CCCCC2 | 0 | null | null | null | 1 | 0 | 1 | 1 | 0 | 0 | 1 | 1 |
CCCCCCCCCCC1CO1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(CC)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(CO)(CO)[N+](=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(CC)CO | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(Br)ccc1NC(=O)CCl | 0 | null | 1 | null | null | 0 | null | 1 | null | 1 | null | 1 |
C=C(C)[C@@H]1CC=C(C)C(=O)C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(CCl)NCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
O=C(O)COc1ccccc1/C=N/NC(=O)c1ccncc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)N=C(N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2Sc2ccccc21 | 0 | 0 | 1 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCOC(=O)c1ccc(N)cc1 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCOC(=O)c1cncn1C(C)c1ccccc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
SCCCCCCCCS | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
C#CC1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC | 1 | 1 | 0 | 1 | 1 | 1 | null | 1 | 0 | 0 | null | 0 |
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