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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCOC(=O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1 | 0 | null | 0 | null | null | 0 | null | null | 0 | null | null | 1 |
Nc1cc([N+](=O)[O-])ccc1C(=O)O | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
CCC(C(=O)NC(N)=O)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=c1ssc(Cl)c1Cl | 0 | 0 | 0 | null | 0 | null | null | 1 | 0 | 1 | null | null |
O=C(O)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O | null | null | null | null | 1 | 0 | null | 1 | 1 | 0 | null | 0 |
CCN1C(=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21 | 0 | null | null | null | null | 0 | 0 | 1 | null | null | 1 | 1 |
N=C(N)NN=C(C=Cc1ccc([N+](=O)[O-])o1)C=Cc1ccc([N+](=O)[O-])o1 | 0 | null | null | null | null | 1 | 1 | 1 | 1 | 1 | 1 | 1 |
CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C([O-])CC(O)C(=O)[O-] | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C(OCCCCCCOC(=O)c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
NC(=O)N(O)[C@@H]1COc2cc(OCc3ccccc3)ccc21 | 0 | 0 | null | null | null | 0 | 0 | null | 1 | 0 | null | 0 |
CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)cc1)[C@@H](O)C(C)(C)O2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc(OC)cc3)CC2)ccc1OCC(=O)O | 0 | 0 | 0 | null | null | 1 | 1 | null | null | null | 1 | null |
CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2 | 0 | null | 0 | 0 | null | 0 | null | 1 | 0 | 0 | null | 1 |
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1 | 0 | null | 0 | null | null | 0 | 1 | null | null | null | null | null |
CNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3cccc(F)c3)CC2)c(Cl)cc1F | 0 | 0 | 0 | null | null | 0 | null | 1 | 0 | 0 | null | 0 |
N#Cc1ccc(N(CC(N)=O)CC(F)(F)F)cc1C(F)(F)F | 1 | 1 | 0 | null | 0 | 0 | 1 | 0 | 0 | 0 | null | 0 |
CCN(C(=O)c1cc(C)cc(OC[C@H](C)Nc2ccncc2)c1)C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | 0 | 0 | 0 | 0 | 1 | 1 | 0 | null | 0 | null | 0 | 0 |
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O | 1 | 1 | 0 | null | 1 | 1 | 0 | null | 0 | null | 0 | 0 |
O=[N+]([O-])c1ccc(C=NO)o1 | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
Cc1ccc(O)c2ncccc12 | 0 | 0 | 0 | null | null | 0 | null | 1 | 0 | 1 | 0 | 1 |
CC(O)C(=O)O.CCCCCCCCCCCCCCNCCO | 0 | 0 | null | null | 1 | 0 | 0 | null | 0 | 0 | null | 0 |
CNCCCC1c2ccccc2C=Cc2ccccc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccccc1OC(=O)Oc1ccccc1OC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(/C=C/c1ccccc1)NCCO | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(=O)CCC=C(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
O=C(Nc1ccc(O)cc1)c1ccccc1O | 0 | null | 1 | null | 1 | 0 | 0 | null | 1 | null | 1 | 0 |
CC(C)(C)C1(CCc2ccc(Cl)cc2)CO1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=P([O-])(O)C(Sc1ccc(Cl)cc1)P(=O)([O-])O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O | 0 | 0 | 0 | 0 | 0 | null | 1 | null | 0 | null | 0 | null |
CCc1ccccc1N | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
NNc1nncc2ccccc12 | 0 | 0 | 1 | null | 1 | null | 0 | 1 | 0 | 1 | 0 | 0 |
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
O=S(=O)(OC[C@H]1O[C@H](O[C@]2(COS(=O)(=O)O[AlH3](O)O)O[C@H](COS(=O)(=O)O[AlH3](O)O)[C@@H](OS(=O)(=O)O[AlH3](O)O)[C@@H]2OS(=O)(=O)O[AlH3](O)O)[C@H](OS(=O)(=O)O[AlH3](O)O)[C@@H](OS(=O)(=O)O[AlH3](O)O)[C@@H]1OS(=O)(=O)O[AlH3](O)O)O[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)cc1 | 0 | 0 | 1 | 0 | 0 | null | null | 1 | 0 | 0 | 1 | 0 |
CCCCCCCCCCCCCCN(CCO)CCO | 0 | null | 0 | null | 0 | 0 | null | 0 | null | null | null | null |
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 0 | 1 | 0 | 0 | 1 | 1 | 0 | null | 0 | null | 0 | 0 |
CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 | 0 | 0 | null | 0 | null | 0 | 0 | null | 0 | null | null | 0 |
CCCOC(=O)c1cc(O)c(O)c(O)c1 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 |
Oc1ccccc1C=NCc1ccccc1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CC(O)CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1 | 0 | 0 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
CCCc1cc(=O)[nH]c(=S)[nH]1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCc1cnc(C(=O)O)c(C(=O)O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C/C(Cl)=C/CCl | null | 0 | 0 | null | null | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCO[Si](CCC#N)(OCC)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCO[Si](CCCN)(OCC)OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
FC(F)(F)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc2scnc2c1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
c1ccc2c(c1)ccc1ncccc12 | 0 | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 | null | 1 |
CC(=O)OC(C(=O)c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CI.CN1[C@H]2CC[C@@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | null | 0 | null | 0 |
Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1cc(O)c(O)c(O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | 0 | 1 | 1 | 1 | null | 1 | 1 | 1 | 0 | 1 | 1 | null |
CC(=O)OC/C=C(\C)CCC=C(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
BrCCCCBr | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(Cc1ccccc1)OCCc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)CCc1ccc(O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CCCC(C)CCO | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NNC(=O)CCCCC(=O)NN | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C1CCCC(=O)O1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCCCCCCCCC(=O)OCC | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCn1cc[n+](C)c1.N#CN=C=[N-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
O=C(O)c1ccccc1O.OCCN(CCO)CCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
COP(=O)([O-])OC.Cn1cc[n+](C)c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)([O-])OOS(=O)(=O)[O-] | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])[O-].[K+] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCNCCC | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(O)OC(O)CC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 |
O=C(Nc1ccccc1)Nc1ccccc1 | 0 | 0 | 1 | null | 1 | 0 | 0 | null | 0 | 0 | 1 | 0 |
OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | 0 | null | null | null | null | null | null | null | null | null | 1 | null |
OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 0 | 0 | 0 | null | 0 | 0 | null | null | 0 | 0 | null | 0 |
CC(CC(C(N)=O)(c1ccccc1)c1ccccc1)N(C)C | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
O=C(C1CCCCC1)N1CC(=O)N2CCCc3ccccc3C2C1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
CN1Cc2cc(C(=O)N3CCC(C4CCNCC4)CC3)ccc2N[C@@H](CC(=O)O)C1=O | null | null | null | null | null | null | null | null | null | 0 | null | null |
COCCOc1cccc(S(=O)(=O)[N-]c2ncccn2)c1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
Oc1ccccc1-c1nnco1 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
C1CN2CCC1CC2 | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCN(CC)CCN | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
CS(=O)(=O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[Si](C)(C)C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O | 0 | 0 | 0 | null | null | null | null | 1 | 0 | null | 1 | 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.