smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2
| 6.72
|
COCC[NH2+]Cc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
| 6.72
|
O=c1[nH]cnc2c(C[NH+]3CC(O)C(O)C3CO)csc12
| 6.72
|
O=c1[nH]cnc2c(C[NH+]3CC(O)C(O)C3CO)csc12
| 6.72
|
O=C([O-])c1ccc(-c2ccc(C(=S)NCc3ccc(-c4ccnn4-c4ccc(Cl)c(Cl)c4)cc3)c(Cl)c2)o1
| 6.72
|
O=C([O-])c1cc(-c2ccc(C[NH2+]C(S)c3ccc(-c4ccc(C(=O)[O-])o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
| 6.72
|
[NH3+]C(CCC(=O)NC(CSC1c2ccccc2-c2ccccc2C1O)C(=O)NCC(=O)[O-])C(=O)[O-]
| 6.72
|
CCC(CC)NC(=O)CC(C(=O)NCC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)c1ccc2ccccc2n1)C(C)O)C(C)(C)C
| 6.73
|
C=CC[NH+](C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nccc2c1
| 6.73
|
[NH3+]C(CC1=CCCCc2o[nH]c(=O)c21)C(=O)[O-]
| 6.73
|
CC(O)C(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)O
| 6.73
|
NC(=O)C(Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1
| 6.73
|
Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)[O-])n2cccc2)cc1
| 6.73
|
CC(=O)c1cccc(C(SCC[NH3+])(c2ccccc2)c2ccccc2)c1
| 6.73
|
CCC(CC)C(NC(C)=O)C1C(NC(N)=[NH2+])CC(C(=O)[O-])C1O
| 6.73
|
CNc1nc2cc3c(=O)[nH]c(=[NH2+])[nH]c3cc2[nH]1
| 6.73
|
NS(=O)(=O)OC1CCN(S(=O)(=O)C2OC(CO)C(O)C(O)C2O)C1
| 6.73
|
CC(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
| 6.73
|
Nc1ccnc2c1ncn2C1OC(CO)C(O)C1O
| 6.74
|
Cc1ccc(NNC(=O)C(O)C([NH3+])CC2CCCCC2)cc1
| 6.74
|
NC(=[NH2+])NCCCC1NC(=O)C2CCCN2C(=O)C([NH2+]CO)CNC(=O)C=CC(Cc2ccc(O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)C1=O
| 6.74
|
[NH3+]C(Cc1ccccc1)C(=O)[O-]
| 6.74
|
CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
| 6.74
|
CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(C)NC(=O)OCc1ccccc1)C(C)C)C(C)C
| 6.74
|
Nc1ccc2c3c(cccc13)C(=O)NC2=O
| 6.74
|
N=C1NC(=O)C(=Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1
| 6.74
|
O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(F)c3)C3=NC(CCc4ccccc4)CN3)cc2)S(=O)(=O)N1
| 6.74
|
CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CCCCC2)cc(N2CCCC2=O)c1
| 6.74
|
COc1ccccc1-n1c(CSc2ncnc3nc[nH]c23)nc2cccc(Cl)c2c1=O
| 6.74
|
[NH3+]CCCCC([NH2+]C(CCc1ccccc1)C(=O)[O-])C(=O)N1CCCC1C(=O)[O-]
| 6.74
|
CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC(F)(F)F)nc1-2
| 6.74
|
[NH3+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1
| 6.74
|
CCC([NH3+])C(=O)N1CCCC1C(=O)NCc1ccc(C(N)=[NH2+])cc1
| 6.74
|
CC[n+]1c(CC(C)=O)sc2ccc(O)cc21
| 6.74
|
c1ccc(Cc2ccc(OCC[NH+]3CCCC3)cc2)cc1
| 6.74
|
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
| 6.74
|
O=C(Nc1ccc(Cl)cc1)c1ccccc1NCc1ccncc1
| 6.74
|
NS(=O)(=O)c1cc(C(=O)CSc2nc3cc4c(cc3[nH]2)OCCO4)ccc1Cl
| 6.74
|
Cc1c[nH]c2ncnc(N3CCC([NH3+])C3)c12
| 6.74
|
O=C([O-])Cn1c(C(=O)[O-])cc2ccc3ccccc3c21
| 6.74
|
CCc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C(O)CCC12
| 6.74
|
CCC(=O)NCCCCC(NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(Cc1ccccc1)C(=O)[O-]
| 6.74
|
[NH3+]CCNC(=O)c1ccnc(-c2cc(C(=O)[O-])ccn2)c1
| 6.74
|
CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])C(C)O)C(C)C)C(C)C)C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)[O-]
| 6.74
|
CS(=O)(=O)N(CC[NH3+])c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
| 6.74
|
Cc1cccc2scc(Cn3c(=O)n(CCCC(=O)[O-])c4ccccc43)c12
| 6.74
|
C[NH+]1CCN(c2nc(O)c(Cc3ccc(Cl)c(Cl)c3)s2)CC1
| 6.74
|
N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CC[NH+](Cc1ccc(O)cc1)C2
| 6.74
|
O=C(c1csc(-c2ccsc2)n1)n1ccc2ccccc21
| 6.74
|
CC(C)CC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(C)NC(=O)C(NC(=O)C(CS)NC(=O)C(NC(=O)C[NH3+])C(C)O)C(C)C)C(C)O)C(C)C)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]
| 6.74
|
CC(=O)NC1C(O)OC(CO)C(O)C1OC(C)C(=O)[O-]
| 6.74
|
CSC(CCCC1C(=[NH2+])NC(=[NH2+])NC1=O)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1
| 6.74
|
CN(C)c1cc(-c2ccncc2)c(-c2cccc3ccccc23)nn1
| 6.74
|
CC(O)C([NH3+])C(=O)NS(=O)(=O)c1cccc(-c2ccc3[nH]ncc3c2)c1
| 6.74
|
CCOc1ccc(C(=O)Nc2ccc(F)c(C3(C)NC(=[NH2+])OCC3(F)F)c2)nc1
| 6.74
|
O=C(CCCCCCC(=O)Nc1ccccc1)NO
| 6.74
|
CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCSC)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-]
| 6.74
|
CC(C)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(NC2CCN(S(C)(=O)=O)CC2)nc1
| 6.74
|
O=C(NC(Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1
| 6.75
|
CC(C)(C)NC(=O)C1CC2CCCCC2C[N+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1
| 6.75
|
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
| 6.75
|
Nc1n[n+]2c(Cc3ccc4c(c3)OCO4)nc3cc(F)cc(NCCO)c3c2[nH]1
| 6.75
|
Cc1cccc(-c2nn3c(c2-c2ccc(F)cc2)CCC3)n1
| 6.76
|
CN(c1ccc(C(=O)NO)cc1)S(=O)(=O)c1ccc(-c2ccccn2)s1
| 6.76
|
O=c1[nH]cnc2c(C3[NH2+]C(CO)C(O)C3O)c[nH]c12
| 6.76
|
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)CC1O)C(O)CCCCCCCCCCCCCCC
| 6.76
|
CCCCS(=O)(=O)N(C)C1C(=N)N(Cc2ccccc2)C(=O)NC1=O
| 6.76
|
COc1cc(Nc2nccc(N3CCCC(C(=O)NCc4ccc(C)cc4)C3)n2)cc(OC)c1OC
| 6.76
|
C=C1NC(=O)C(CC)NC(=O)CNC(=O)C(Cc2c[nH]c3cccc(OC)c23)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)C(C)NC(=O)CN(C)C1=O
| 6.76
|
Cc1cccc(Oc2cc(S(=O)(=O)N3CCCC(n4cc(C)c(=O)[nH]c4=O)C3)ccc2C(=O)[O-])c1
| 6.76
|
COc1ccc(-c2ccc(C(=O)NC(CO)C(C)(C)C)cc2C(=O)[O-])c(C(=O)Nc2cccc(C(N)=O)c2)n1
| 6.76
|
CC(C)CC1NC(=O)C(Cc2ccc(OC(F)(C(=O)[O-])C(=O)[O-])cc2)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)CSCC(C(N)=O)NC1=O
| 6.77
|
[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-]
| 6.77
|
[NH3+]C(Cc1co[nH]c1=O)C(=O)[O-]
| 6.77
|
[NH3+]C(Cc1co[nH]c1=O)C(=O)[O-]
| 6.77
|
NC(=[NH2+])c1ccc2[nH]c(-c3cc(C(CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4F)c3O)nc2c1
| 6.77
|
Cc1cc(Br)c(O)c(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1
| 6.77
|
Cc1cc(Br)c(O)c(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1
| 6.77
|
O=C([O-])Cc1c2ccccc2n2c1[nH]c(=O)c1ccccc12
| 6.77
|
CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c(CCC(N)=O)c1)NS(C)(=O)=O
| 6.77
|
Cn1ccnc1-c1cccc(Oc2nc(Oc3cc(C(N)=[NH2+])ccc3O)c(F)c(N3CCCC(C(=O)[O-])C3)c2F)c1
| 6.77
|
CC(C)CC(NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CO)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(C)C(=O)O
| 6.77
|
O=S(=O)(NCC[NH2+]CCOCc1ccc(Cl)cc1)c1cccc2cnccc12
| 6.77
|
Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
| 6.77
|
O=S(=O)(NCC[NH2+]CCOCc1ccc(Cl)cc1)c1cccc2cnccc12
| 6.77
|
[NH3+]C1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
| 6.77
|
CC(C)CC(C=O)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(C)O
| 6.77
|
Cc1cc(C)c(C=C2C(=O)Nc3ccccc32)[nH]1
| 6.77
|
COc1ccc(CC2C(=O)C(O)C(O)CC2(O)C(=O)[O-])cc1
| 6.77
|
[NH3+]C(CCC(=O)[O-])C(=O)[O-]
| 6.77
|
[NH3+]C(CC1(C(=O)[O-])CC2OCCC(O)C2O1)C(=O)[O-]
| 6.77
|
CCC(C)C(NC(C)=O)C(=O)NC(CCC(=O)[O-])C(=O)N1CCCC1C(=O)NC(CO)CC(=O)[O-]
| 6.77
|
COc1ccc(C2(C34CC5CC(CC(C5)C3)C4)NC(=[NH2+])N(C)C2=O)cc1C
| 6.77
|
NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+](=O)[O-])cc1
| 6.77
|
CC(NC(=O)CCCCC([NH3+])C(=O)[O-])C(O)C(F)(F)F
| 6.77
|
Nc1n[n+]2c(Cc3ccc4c(c3)OCO4)nc3ccccc3c2[nH]1
| 6.77
|
COCCCOc1cc(C(=O)N(CC2C[NH2+]CC2Cc2ccccc2)C(C)C)ccc1OC
| 6.77
|
O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12
| 6.77
|
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nc(=O)c3cnccc3[nH]2)=N1
| 6.77
|
CC12CCC(O)CC1CCC1C2CC(O)C2(C)C(C3=CC(=O)OC3)CCC12O
| 6.77
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.