smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
CCO[PH](=O)OCC
| 5.96
|
CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)N1CCCC1C(=O)[O-])C(C)O
| 5.96
|
O=C([O-])c1ccc(-c2ccccc2[N+](=O)[O-])o1
| 5.96
|
CC(C)(C)c1cc(C(=O)N2CCOCC2)ccc1O
| 5.96
|
NC(=O)CCC(=O)NC1c2ccccc2-c2c(-c3nc4cnccc4[nH]3)cccc21
| 5.96
|
O=C(NC1c2ccccc2-c2c(-c3nc4ccncc4[nH]3)cccc21)c1cccc2ncccc12
| 5.96
|
CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1
| 5.96
|
CCC(C)C(NC(=O)CNC(=O)C([NH3+])CCC(N)=O)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)O)C(C)CC)C(C)O
| 5.96
|
O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4F)c3)cc21
| 5.96
|
CCCCC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)[NH3+])B(O)O
| 5.96
|
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH+](C)C)C(=O)[O-])C(C)O
| 5.96
|
N=CCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
| 5.96
|
Cc1ccccc1C(O)=CC(=O)C(=O)[O-]
| 5.96
|
O=C1N=CCc2cc(OC3CC[NH2+]C3)c(Cl)cc21
| 5.96
|
O=C([O-])C(O)=CC(=O)C1(Cc2ccc(Cl)cc2)CCC[N+](Cc2ccccc2)C1
| 5.96
|
CC(NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)[O-]
| 5.96
|
Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
| 5.96
|
O=C(Nc1cccc(-c2nnn[nH]2)c1)c1ccc2n[nH]cc2c1
| 5.96
|
O=C(NCCCN1CCCC1=O)c1cnc(NCCc2ccncc2)nc1NC1CCCC1
| 5.96
|
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
| 5.96
|
O=c1cc(-c2ccc(F)cc2)oc2ccccc12
| 5.96
|
Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1
| 5.96
|
c1cnc2cc(OCc3ccc4ccccc4n3)ccc2c1
| 5.96
|
O=C([O-])C1CCCCC1C(=O)N1CCc2ccccc2C1CN1Cc2ccccc2C1=O
| 5.96
|
CC1CCCC2C1(C)CCC(C)C2(C)CC1=CC(=O)C=CC1=O
| 5.96
|
Cc1cc(C(C)Nc2ccccc2C(=O)[O-])c2nc(N3CCOCC3)cc(=O)n2c1
| 5.96
|
CC(=O)N1CC(O)CC1C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1
| 5.96
|
OCC1NC(=NO)C(O)C(O)C1O
| 5.97
|
N#CCc1cc(O)cc2cc(-c3ccc(O)cc3)oc12
| 5.97
|
CC([NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)[O-])C(C)O
| 5.97
|
CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)[O-]
| 5.97
|
CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)c1
| 5.97
|
O=C(Nc1ccc2n[nH]c(-c3ccncc3)c2c1)C1CC[NH+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
| 5.97
|
O=NC1[NH2+]C(CO)C(O)C(O)C1O
| 5.98
|
CCC(C)C(NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)[O-])NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(C)C)C(C)CC)C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)[O-])C(C)O
| 5.98
|
C[NH+]1CCN(c2cccc3[nH]c(-c4[nH]nc5cc(-c6ccc(N)cc6)ccc45)nc23)CC1
| 5.98
|
CC(C)CC(NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)C
| 5.98
|
CC(C)CC(NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)C
| 5.98
|
NC(=O)CCC(NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C([NH3+])CO)C(=O)NC(C=O)Cc1ccccc1
| 5.99
|
O=C(NCc1cc(CNC(=O)c2cccc(O)c2O)cc(CNC(=O)c2cccc(O)c2O)c1)c1cccc(O)c1O
| 5.99
|
C=CC(=O)Nc1ccc2c(Nc3ccn[nH]3)nc(-c3ccccc3)nc2c1
| 5.99
|
O=c1[nH]c(=O)n(C2OC(CO)C(O)C(O)C2O)cc1Cl
| 5.99
|
CC1[NH2+]C2C(OC(CO)C(O)C2O)S1
| 5.99
|
NC(=[NH2+])c1cc2ccccc2s1
| 6
|
C[NH+]1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1
| 6
|
[NH3+]CC1CCC(C(=O)[O-])CC1
| 6
|
CN1C=CN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)C=C1
| 6
|
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC
| 6
|
CCC(C)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]
| 6
|
[NH3+]CCCCC(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-]
| 6
|
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
| 6
|
NC(=[NH2+])c1ccc(O)c(CN2CCC(NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1
| 6
|
CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1cccnc1
| 6
|
O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O
| 6
|
Nc1cccc2cc3ccccc3cc12
| 6
|
c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
| 6
|
Nc1cccc2cc3ccccc3cc12
| 6
|
CCOC(Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)[O-]
| 6
|
CCC(C)C(NC(=O)C(C)NC(=O)C([NH3+])CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)[O-]
| 6
|
O=Cc1ccc(O)cc1
| 6
|
CCC(C)C1NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C[NH3+])CSSCC(C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCSC)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC1=O
| 6
|
O=C1Nc2ccccc2C1=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1
| 6
|
O=C([O-])C(O)C(O)C(=O)[O-]
| 6
|
[NH3+]C(CS)C(=O)[O-]
| 6
|
O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCCCC1
| 6
|
O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc([N+](=O)[O-])c3cccc1c23
| 6
|
Cn1cc(C2=C(c3cn(CCC[NH3+])c4ccccc34)C(=O)NC2=O)c2ccccc21
| 6
|
CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21
| 6
|
O=C([O-])c1ccc(NS(=O)(=O)c2ccsc2C(=O)[O-])c(O)c1
| 6
|
CCCCNc1cc(C)nc2[nH]c(Nc3cc(Cl)ccc3C)n[n+]12
| 6
|
N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCCC2
| 6
|
OCC1C[NH2+]CC(OC2OC(CO)C(O)C(O)C2O)C1O
| 6
|
OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
| 6
|
[NH2+]=C1NC2CSC(CCCCC(=O)[O-])C2N1
| 6
|
CCC(C)C([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC1(C)CCCC=CCCCC(C)(C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC1=O)C(C)O
| 6
|
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
| 6
|
CCOC(=O)C1C2OC(C(c3ccc(O)cc3)=C2c2ccc(O)cc2)C1C(=O)OCC
| 6
|
Fc1ccccc1-c1cc(NCc2ccncc2)n2nccc2n1
| 6
|
Nc1ccc(S(=O)(=O)N(Cc2ccccc2)C2C[NH2+]CC2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1
| 6
|
[NH3+]CCN=C1NC(CO)C(O)C(O)C1O
| 6
|
c1ccc(C[NH+]2C3CCC2CC(OC2c4ccccc4CCc4ccccc42)C3)cc1
| 6
|
[NH3+]CCCCC(=O)c1cccnc1
| 6
|
O=CC1C(NS(=O)(=O)[O-])CCN1C(=O)NC1CCC[NH2+]CC1
| 6
|
CC(C)CC1NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])N=C(C(CC(C)C)NC(=O)C(NC(=O)C([NH3+])CO)C(C)O)OCC(C)CC(C(=O)NC(C(=O)NC(CC(N)=O)C(=O)[O-])C(C)O)NC1=O
| 6
|
CCOC(=O)c1cnc2[nH]ncc2c1N1CCOC(C[NH3+])C1
| 6
|
CC([NH3+])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)NC(C)C(=O)NC(C)C(=O)[O-]
| 6
|
C=Cc1c(C)c2n3c1[CH]c1c(C)c(C=C)c4n1[FeH2+7]31n3c(c(C)c(C)c3[CH]c3c(CCC(=O)[O-])c(C)c(n31)[CH]4)[CH]2
| 6
|
CC(C)CC(NC(=O)c1ccco1)C(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)[O-]
| 6
|
S=CNc1ccc2oc(C3=NCCN3)cc2c1
| 6
|
S=CNc1ccc2oc(C3=NCCN3)cc2c1
| 6
|
O=C(CC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
| 6
|
Oc1ccc(Cl)cc1Oc1ccc(Cl)c2cccnc12
| 6
|
CSCCC(NC(=O)C([NH3+])C(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[O-])C(C)O
| 6
|
CN1C(=O)C(O)C(O)C1C[NH2+]C(CO)c1ccccc1
| 6
|
O=C1CSC(c2cccc(Br)c2)N1c1cc(Cl)ccc1O
| 6
|
COC(=O)C1(O)CC2OC1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
| 6
|
CCCCC(C[NH2+]C(CCCC)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)NC(=O)C(NC(=O)C(NC(C)=O)C(C)O)C(C)CC
| 6
|
OCC[NH+]1CC(O)C(O)C(O)C1CO
| 6
|
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)C)C(=O)NC(C)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)O)C(C)O
| 6
|
Cc1cc(OCC(=O)[O-])cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1
| 6
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.