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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCc1cccc(C)c1N(C(=O)CCl)[C@@H](C)COC | 0 | 0 | 0 | null | 0 | 0 | null | 1 | 0 | 0 | null | 0 |
O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12 | 0 | 0 | 1 | null | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
CCC(=O)OC1(c2ccccc2)CCN(C)CC1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
CCOc1ccc([N+](=O)[O-])cc1 | 0 | 0 | 0 | null | 1 | 1 | null | null | 0 | null | 1 | null |
CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)c1ccc(C(C)C)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1c2occc2cc2ccc(=O)oc12 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(N)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC(=O)NN | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1cccc(/N=N/c2ccc(N(C)C)cc2)c1 | 1 | 0 | 1 | null | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 |
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(O)CNC(=O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C | 1 | 0 | 0 | null | 1 | 1 | 0 | null | 0 | null | 0 | 0 |
O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 |
Oc1nc(O)nc(O)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N#CC1(O)CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 | 0 | null | null |
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | 1 | 1 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCCCCCCOCC(O)CO | 1 | 0 | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 |
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 0 | 0 | null | null | 0 | 0 | null | null | 0 | null | null | null |
CSCCC=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)C(=O)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(CC)COC(=O)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(CC)C(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br | 0 | 0 | 0 | null | null | 0 | 0 | 1 | 0 | null | 1 | null |
COCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=Cc1cccc(Br)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 |
C/C=C/C=C/C(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(C)nc(Nc2ccccc2)n1 | 0 | 0 | 1 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Nc1cnn(-c2ccccc2)c(=O)c1Cl | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCCC=CCC(=O)OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | null | 0 | null | 1 | 0 |
CCCCCCCCC(=O)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCC#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
CCCCCCCCCCCCCC(=O)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCC(O)CCOC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CCCCCCCCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)NC1(c2cccc(F)c2)CCN(CC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(c3ccccc3)C(=O)CO2)CC1.O=C(O)CCC(=O)O | 0 | null | 0 | null | null | 0 | null | null | 0 | 0 | null | null |
COCCOc1cc2cc(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cn3)c2cn1 | 0 | 0 | 1 | 0 | null | 0 | 0 | null | 0 | 0 | 0 | 0 |
O=C([O-])c1ccc2c(c1)nc(C(=O)NC1CCN(C3CC3)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1 | 0 | null | null | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 |
CCCOc1sc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c(C)c1Br | 0 | 1 | null | null | null | null | null | null | 0 | null | null | null |
CCOC(=O)c1ccc([C@H]2CC[C@H](NC[C@H](O)COc3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1 | 0 | 0 | 0 | null | null | 0 | null | null | 0 | 0 | null | null |
Nc1nc(N)c(-c2ccccc2)s1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cccc(C)c1NC(=O)CN(CC(=O)O)CC(=O)O | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCCCC[n+]1ccccc1 | 0 | 0 | 0 | 1 | null | 0 | null | 1 | null | null | null | null |
CCCCCCCCCCCCCCCCN | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COc1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCCN(C)C)cc12 | null | null | null | null | null | null | null | null | null | 0 | null | null |
COc1cc(C=C2CCCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O | 0 | null | 0 | null | null | 0 | null | 1 | null | 1 | 1 | null |
CNC(=O)NC(O)C(Cl)(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCNC(=O)C1CC(C)CCC1C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCc1ccc(O)c(OC)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCC/C=C/C=O | 0 | null | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC/C=C\CC/C=C/C(OCC)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | null | null | 0 |
CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)C1CSSSC1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | 0 | null | 0 |
C[C@@H](O)C(=O)O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CC[C@@]23CC1C(C)(C)[C@@H]2CC[C@H]3C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(OCCCCCOC(=O)c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCOCCOCCSC#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)OCCO2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
BrCCCBr | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CCCCCCCCCCCCCOS(=O)(=O)[O-] | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)([O-])[O-].[Na+].[Na+] | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O | 0 | null | 1 | null | null | 0 | 0 | 0 | 0 | 1 | null | 0 |
O=S1(=O)CC=CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CNCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 |
CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1 | 0 | 0 | 1 | 1 | null | null | 0 | 1 | 0 | 0 | 1 | 1 |
C=CCc1ccc(OC)c(OC)c1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCOC(C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
COC=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 |
CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12)c1ccc(O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC | 1 | 1 | null | null | 1 | 1 | null | 0 | 0 | null | null | 1 |
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3)C(C)(C)CCC1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COC(=O)CCC[N+](C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
C[N+]1(CC2COC(c3ccccc3)(C3CCCCC3)O2)CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
Subsets and Splits