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=C1CCC(=O)N1CO | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | null |
CCCCCCCCCCCCCCCCBr | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=C(C=O)C(C)(C)CC=C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC | 0 | 1 | null | 1 | 1 | null | null | null | null | null | 1 | 1 |
CC(C)(C)C(=O)CC(=O)C(C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCCCC/C(=C/c1ccccc1)CO | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-] | 0 | null | null | null | null | null | null | null | 0 | 1 | 1 | 1 |
O=[N+]([O-])c1ccc(CBr)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O | 0 | 0 | 0 | 1 | null | null | null | 1 | 1 | 1 | 0 | 1 |
CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Clc1cccc(C(Cl)(Cl)Cl)n1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(C)COC(=O)COc1ccc(Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)COc1ccc(Cl)cc1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCOC(=O)C=CC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21 | 0 | 0 | null | null | null | 0 | 0 | null | null | null | 1 | null |
Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1 | 0 | 0 | 0 | null | null | null | null | null | 0 | null | null | 1 |
N#CCNCC#N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1 | 0 | null | 0 | null | 1 | 1 | null | 1 | 0 | 1 | 1 | null |
Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cccnc1)C(=O)N3CC2 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CN(C)C)cc1C | 0 | 0 | 0 | null | null | 0 | null | 0 | 0 | 0 | null | 0 |
NCC1(Cc2noc(=O)[nH]2)CCCCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21 | 0 | 0 | 0 | null | null | 0 | null | null | 0 | 0 | 1 | null |
CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)ccc3F)cn12 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(O)c1cccc(C[C@@H]2COc3ccc(OCc4nc5cc(F)ccc5s4)cc3[C@@H]2O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | null |
O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOc1cccc([C@]2(N3CCN(c4ccccc4)CC3)CC[C@@H](C)CC2)c1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
Cc1ccc(Br)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCCCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C(CCOCC1CO1)COCC1CO1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | null |
CCCC=NO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C/C(=N/NC(=O)c1ccncc1)C(=O)O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COc1ccc2c(c1)CCCC2=O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C1CC2(CCCC2)CC(=O)N1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
C/C(=N\O)[C@@H](C)NCC(C)(C)CN[C@H](C)/C(C)=N/O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCc1cc2cc(OC)c(OC)cc2c(Cc2ccccc2)n1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC[N+]1(CC)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
COc1cc2c(cc1OC)CN(C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)O)[C@H](C(=O)O)C2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC[S+](C)CC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCOC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)OCC)cc(=O)c34)OC(=O)[C@@H](N)CCCCN)cccc2o1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
CCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 | 0 | 0 | 1 | null | null | 0 | 1 | null | 0 | null | null |
Cl[Au](Cl)Cl | 0 | null | 0 | null | null | 1 | null | 1 | null | 1 | null | null |
CC(=O)OC(C)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(S(=O)(=O)[O-])c(C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OCCCc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCOC(=O)c1ccc(O)cc1 | 0 | 0 | 0 | null | 1 | 1 | 0 | 0 | 0 | null | 1 | 0 |
CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1 | 0 | null | 0 | null | null | 0 | null | null | 0 | 0 | null | 0 |
Cn1cnc2ncnc(N)c21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NC(=O)n1c(O)c(C(=O)c2cccs2)c2cc(Cl)ccc21 | 0 | null | 1 | null | null | 0 | null | null | null | 0 | 1 | 1 |
NCCNCCNCCNCCN | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
COc1ccc(Br)c(C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1c(Cl)c(Cl)cc(Cl)c1Cl | 0 | null | null | 1 | null | 0 | null | 1 | null | 0 | 1 | null |
O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1 | null | 0 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CCCCCC1=CCCC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(=O)OCCOCCOCCOCCOC(=O)C=C | 0 | 1 | 0 | null | null | 0 | 1 | 1 | 1 | null | 0 | null |
O=C[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 | 0 | null | 0 | null | null | null | null | null | null | null | 1 | null |
CN(C)c1ccc(N=O)cc1 | 0 | 1 | 1 | null | 1 | 0 | null | null | 1 | 1 | 0 | 1 |
CC(C)(C)OC(=O)c1cccc(N)c1 | 0 | 0 | null | 0 | 1 | 1 | 0 | 0 | 0 | 0 | null | 0 |
Cc1ccc2ccccc2c1C | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc([N+](=O)[O-])cc1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cccc([N+](=O)[O-])c1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc([N+](=O)[O-])c(C)c1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cccc(C)c1[N+](=O)[O-] | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(C)c([N+](=O)[O-])c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
Cc1cc(C)cc([N+](=O)[O-])c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCO[Si](CC)(OCC)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCOc1cc(OP(=S)(OC)OC)nc(CC)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COP(=S)(OC)Oc1ccc(S(=O)(=O)N(C)C)cc1 | 0 | 0 | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 |
CCC=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)CC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CC(=O)C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CC(C)(O)[C@H]1[C@@H]2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@@]14C | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCCCCCCCCCCCCC(=O)O | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 |
CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13 | 0 | 0 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(=O)O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)Cc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(O)/C=C/c1c[nH]cn1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1 | 0 | 0 | null | 1 | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
NNC(=O)c1cccnc1 | 0 | 0 | 1 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1cccnc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])[O-].[Na+] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC | 0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 0 | 0 | null | null |
O=C(O)CN(CC(=O)O)CC(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
N#CCCC(Br)(C#N)CBr | 0 | null | 0 | null | 0 | 0 | null | null | 0 | 1 | null | 0 |
CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
Cc1ncc([N+](=O)[O-])n1CC(C)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Subsets and Splits
No saved queries yet
Save your SQL queries to embed, download, and access them later. Queries will appear here once saved.