smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
[NH3+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1cc(Cl)ccn1
| 5.72
|
O=S(=O)(c1cccc2cnccc12)N1CCC[NH2+]CC1
| 5.72
|
CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
| 5.72
|
O=C(NO)c1coc(-c2ccccc2C(F)(F)F)n1
| 5.72
|
O=C(NO)c1ncc(-c2ccccc2Cl)o1
| 5.72
|
O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
| 5.72
|
C[N+](C)=c1ccn(Cc2ccc(-c3ccc(Cn4cnc(N)c5ncnc4-5)cc3)cc2)cc1
| 5.72
|
[NH3+]C1Cc2ccccc2C1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1
| 5.72
|
CCCCCCCCCCOc1cccc(C(=O)CC(O)C(=O)[O-])c1
| 5.72
|
CN1Cc2cc(S(=O)(=O)N3CCCC3)ccc2NC1=O
| 5.72
|
CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)[O-]
| 5.72
|
O=C(CCS)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
| 5.72
|
CC(NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])C(C)O)C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH+](C)C)C(=O)NC(CO)C(=O)[O-]
| 5.72
|
C[NH2+]CCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH2+]C)NC(=O)C([NH3+])C(C)O)C(C)O)C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)O
| 5.72
|
COc1ccc(CC(=O)NC(=[NH2+])NCc2ccc(C)cc2)cc1OC
| 5.72
|
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
| 5.73
|
CNc1nc2c(N)ncnc2n1C1OC(COCC(N)=O)C(O)C1O
| 5.73
|
CCC(C)C(NC(=O)C(C)[NH3+])C(=O)NC(C)C(=O)NC(C(=O)[O-])C(C)C
| 5.73
|
OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
| 5.74
|
CC(N=Cc1cc(C(N)=[NH2+])ccc1O)C(=O)[O-]
| 5.74
|
CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C1CCC[NH2+]1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)[O-]
| 5.74
|
NC(=[NH2+])c1ccc2[nH]c(-c3ncccc3O)nc2c1
| 5.74
|
NC(=[NH2+])c1ccc2[nH]c(-c3ncccc3O)nc2c1
| 5.74
|
NC(=[NH2+])c1ccc2[nH]c(-c3ncccc3O)nc2c1
| 5.74
|
NC(=[NH2+])c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl
| 5.74
|
COc1nccnc1C(C)C
| 5.74
|
CC(C)CC(NC(=O)C[NH3+])C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)[O-])C(C)O
| 5.74
|
O=C([O-])CNC(=O)C(CS)Cc1ccccc1
| 5.74
|
CC1=CCC2(CO)COC(c3ccc(O)cc3)C1C2
| 5.74
|
Brc1cccc(-c2cc(NCc3ccncc3)n3nccc3n2)c1
| 5.74
|
NC(=[NH2+])c1ccc2nc(-c3n[nH]c(-c4ccccc4)c3O)[nH]c2c1
| 5.74
|
CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)C)C(C)CC)C(C)CC)C(C)C
| 5.74
|
COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1[NH+]2C
| 5.74
|
CC1CCc2cccc(c2)CC(C)([NH3+])C(=O)OCc2cc(nc(N(C)S(C)(=O)=O)c2)CC1
| 5.74
|
CCCCCS(=O)(=O)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)C(=O)NC2CCCCC2)c1
| 5.74
|
CC(NC(=O)c1ccccc1Cc1ccccc1)B(O)O
| 5.74
|
O=c1cc(-c2ccccc2)c2ccc(O)c(O)c2o1
| 5.74
|
CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CO)C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)[O-])C(=O)[O-]
| 5.74
|
O=C1C(=NO)c2c(-c3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2
| 5.74
|
NC(=[NH2+])c1ccc(N=NNc2ccc(C(N)=[NH2+])cc2)cc1
| 5.74
|
COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)c1cc3ccccc3o1)n2CC(=O)[O-]
| 5.74
|
O=C(NC(CC=Cc1ccccc1)C(=O)[O-])c1ccc2ccccc2c1
| 5.74
|
Nc1nc2ccc(Cl)cc2[nH]1
| 5.74
|
NC(=[NH2+])NCCCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C([NH3+])CO)C(=O)NCC(=O)NCC(=O)NC(CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]
| 5.74
|
CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(C)[NH3+])C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)[O-]
| 5.74
|
CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C[NH3+])C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)[O-]
| 5.74
|
COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC
| 5.74
|
NC(=[NH2+])NCCCC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(N)=O
| 5.74
|
CCC1(C)OC2=CC(C=CC2=O)C(O)C([NH2+]C)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(=O)[O-]
| 5.74
|
CC1(C)OC2C(Cn3cc(CCCCCC4SCC5NC(=O)NC54)nn3)OC(n3cnc4c(N)ncnc43)C2O1
| 5.74
|
O=C1NC(=O)C(Cc2ccc3ccccc3c2)N1
| 5.74
|
[NH3+]Cc1ccc(NC(=O)C2C(O)=CC=CN2Cc2nccn2Cc2ccccc2)cc1
| 5.74
|
COCCn1cccc1C(O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
| 5.74
|
CCC(C)C(NC(=O)C(CCSC)NC(C)=O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)[O-]
| 5.74
|
O=C1N=Nc2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc21
| 5.74
|
COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1
| 5.74
|
CN1C(=O)C(Cc2ccccc2)OC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1
| 5.74
|
COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(Cc3ccccc3)nc2cc1O
| 5.74
|
O=C(c1ccc(O)cc1O)n1cc2ccccc2c1
| 5.74
|
N#CCCNc1nonc1-c1nc2ccccc2n1CC(=O)c1ccc(N)cc1
| 5.74
|
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2
| 5.74
|
CCC(CC)OC1C=C(C(=O)[O-])CC([NH3+])C1NC(C)=O
| 5.75
|
CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1
| 5.75
|
CC(=O)NCC(=O)NC(CO)C(=O)NC(CC(C)C)C(C)=O
| 5.75
|
CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(O)C(CO)OC(OC4C(O)C(CO)OC(OC5C(CO)OC(O)C(O)C5O)C4O)C3NC(C)=O)C2OC2OC(C)C(O)C(O)C2O)OC(CO)C(O)C1O
| 5.75
|
CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CO)CC1CCNC1=O
| 5.75
|
Cc1nc(-c2ccccn2)nc(NC(Cc2ccccc2)C(N)=O)c1Cl
| 5.75
|
CC(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(N)=O
| 5.75
|
[NH3+]C(Cn1oc(=O)[nH]c1=O)C(=O)[O-]
| 5.76
|
O=C([O-])CC(CO)NC(=O)c1cncc(-c2ccc(C(=O)[O-])cc2)c1
| 5.76
|
Nc1n[nH]c(N)c1N=Nc1cccc(C(=O)[O-])c1
| 5.76
|
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O)C(C)O
| 5.76
|
COCC(=O)NC(Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)C(O)C(O)C(=O)[O-]
| 5.76
|
CCCCc1c(C)nc2ccc(OC)cc2c1SCCC#N
| 5.76
|
NC(=[NH2+])NCCCC(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)NC(=O)C([NH3+])CCC(N)=O)C(=O)NCC(=O)NC(CS)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CS)C(=O)NC(CC(N)=O)C(N)=O
| 5.76
|
COC(=O)CCC(CC([NH3+])C(=O)[O-])C(=O)[O-]
| 5.76
|
COC1OC(C(=O)[O-])C(OC2OC(CO)C(O)C(OS(=O)(=O)[O-])C2NS(=O)(=O)[O-])C(O)C1OS(=O)(=O)[O-]
| 5.76
|
CSCCC(NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C[NH3+])C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)[O-]
| 5.77
|
O=C1NC(=O)C(c2ccccc2)([NH+]2CCC(CCO)CC2)C(=O)N1
| 5.77
|
O=[N+]([O-])c1cccc(B(O)O)c1
| 5.77
|
NC(=[NH2+])c1cc2c(I)cccc2s1
| 5.77
|
Nc1nc2c(CSc3ccccc3)cc(C[NH3+])cc2c(=O)[nH]1
| 5.77
|
CC(=O)NC1C(=NOC(=O)Nc2ccccc2)OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C1O
| 5.77
|
CC1(C)CCN(c2ccc(O)c(C(=O)c3ccc(C(=O)NC4CCC[NH2+]CC4NC(=O)c4ccncc4)cc3)c2)CC1
| 5.77
|
CCC1C2C(C(=O)N1Cc1ccc3c(c1)OCO3)C(c1ccc(C(N)=[NH2+])cc1)[NH+]1CCCC21
| 5.77
|
COC1OCC(O)C(O)C1O
| 5.77
|
COC(=O)CNC(=O)C(C)NC(=O)C(O)C([NH3+])c1ccc(C(F)(F)F)cc1
| 5.77
|
COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2O)cc1
| 5.77
|
CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
| 5.77
|
CC(C)CC([NH3+])C(=O)NC(CC(C)C)C(=O)NC(C=O)CCCNC(N)=[NH2+]
| 5.77
|
COC(=O)C(Cc1ccc(Br)cc1)NC(=O)CCCCCCC(=O)NO
| 5.77
|
O=C([O-])c1nc(-c2ccccc2)[nH]c1C(=O)[O-]
| 5.77
|
CC(C)CC([NH3+])C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-]
| 5.77
|
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C1CCC[NH2+]1)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C)C=O
| 5.77
|
CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OCc2ccccc2)c(Cl)c1
| 5.77
|
CC(C)CC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C[NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-]
| 5.77
|
CC(=O)NCC(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)[O-])C(C)C
| 5.77
|
OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
| 5.77
|
O=C([O-])C1CC(O)C(O)C(C(O)CO)O1
| 5.77
|
O=C([O-])c1ccc(O)c2ncccc12
| 5.77
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.