smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
OCC1NC(=NO)C(O)C(O)C1O
| 4.15 |
Cc1nc2c(N)ncnc2n1C1OC(C[NH+](C)CCC[NH3+])C(O)C1O
| 4.15 |
CC(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)NC(CCCC[N+](C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]
| 4.15 |
[NH2+]=c1ccn(C2OC(CNC(=O)c3c[nH]c4scc[n+]34)C(O)C2O)c(=O)[nH]1
| 4.15 |
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)Nc1cccc(F)c1
| 4.15 |
CC1=NC2C(OC(CO)C(O)C2O)S1
| 4.15 |
CC1[NH2+]C2C(OC(CO)C(O)C2O)S1
| 4.15 |
Nc1ncc(Cc2ccc(Br)cc2)s1
| 4.15 |
[NH3+]Cc1cccc(N2CCCC2)c1
| 4.15 |
[NH2+]=c1[nH]c(=O)c2ncc(C(=O)NCc3cn[nH]n3)nc2[nH]1
| 4.15 |
O=C(C1=C(O)C(=O)N(c2ccc(Cl)c(C(=O)[O-])c2)C1c1cc(Br)cs1)c1ccccc1
| 4.15 |
CCCS(=O)(=O)Nc1ccccc1C(=O)[O-]
| 4.15 |
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(C)C(=O)NC(C)C(=O)[O-])C(C)O
| 4.15 |
O=C([O-])Cc1cn(Cc2cccc(Cl)c2)c2ccccc12
| 4.15 |
CCC(C)C(NC(=O)C(C)[NH3+])C(=O)NC(CCSC)C(=O)[O-]
| 4.16 |
CC(=O)NCCCCC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CCCC[NH3+])NC(=O)C[NH3+])C(=O)[O-]
| 4.16 |
[NH3+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1ccccn1
| 4.16 |
c1cc2cnc3ccsc3c2cn1
| 4.16 |
NC(=O)c1ccsc1NC(=O)CSc1nc[nH]n1
| 4.16 |
CC(O)(C(=O)[O-])c1ccccc1
| 4.17 |
NC(=[NH2+])c1ccccc1
| 4.17 |
CC(C)CC(NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(C)[NH3+])C(C)C)C(C)C)C(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)[O-]
| 4.17 |
OCC1OC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)C(O)C(O)C1O
| 4.17 |
CCC(C)C(NC(=O)CNC(=O)C(C)NC(=O)C(C)[NH3+])C(=O)NCC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)CC
| 4.17 |
O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
| 4.17 |
CNC(NC)=[NH+]CCCC(NC(=O)CNC(=O)C(C)[NH3+])C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)C
| 4.17 |
CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(C)CC)C(=O)[O-]
| 4.17 |
N#Cc1cccc(-c2nc(-c3cccnc3)no2)c1
| 4.17 |
C=CC(C)(C)OCC1OC(OC2C3=C(C(C)COC(C)=O)CC(O)C3(C)C=C3C(COC)CCC3C(C)C2O)C(O)C(OC(C)=O)C1O
| 4.18 |
Cc1ncc(C[N+]2CSC(CCO)C2C)c(N)n1
| 4.18 |
CCC(C)C1NC(=O)C(CCCC[NH3+])NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC1=O
| 4.18 |
[NH3+]CCNS(=O)(=O)c1ccc(Cl)c2ccncc12
| 4.18 |
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3NC(C)=O)C(O)C2NC(C)=O)C1O
| 4.19 |
C=CC(C)(C)C1=Cc2cc3c(cc2OC1O)OC(C(C)(C)O)C3
| 4.19 |
CC(C)CC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)[O-]
| 4.19 |
CC(=O)NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
| 4.19 |
CC(C)CC([NH3+])C(=O)[O-]
| 4.19 |
Nc1cccc2c(S(=O)(=O)[O-])cccc12
| 4.19 |
NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1
| 4.19 |
CCC(C)C([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCCC1C(=O)[O-])C(C)O
| 4.19 |
COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1
| 4.19 |
[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)[O-]
| 4.19 |
OCC1OC(n2cnc3cc(Cl)c(Cl)cc32)C(O)C1O
| 4.19 |
CCCCCCCCCC[N+2](C)(C)=O
| 4.19 |
C=CCNc1ncnc2ccc(Br)cc12
| 4.19 |
[NH3+]C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1ccncc1
| 4.19 |
CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(C)[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCSC)C(=O)N1CCCC1C(=O)[O-]
| 4.19 |
O=C([O-])C1CCCc2c1[nH]c1ccc(Cl)cc21
| 4.19 |
CC(=O)n1ccc2nc3ccc(Cl)cc3c-2c1
| 4.19 |
NC(=[NH2+])c1cc2cccnc2s1
| 4.2 |
O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CCOC2
| 4.2 |
NC(=[NH2+])c1ccc2[nH]c(-c3ccccc3O)nc2c1
| 4.2 |
CC=COC1(C(=O)[O-])CC(OC2(C(=O)[O-])CC(OC3(C(=O)[O-])CC(O)C(O)C(C(O)CO)O3)C(O)C(C(O)CO)O2)C(O)C(C(O)CO)O1
| 4.2 |
CSCCC(NC(=O)C(C)[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)[O-])C(C)O
| 4.2 |
CC([NH3+])C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)NC(C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NCC=O)C(C)O)C(C)O
| 4.2 |
C[n+]1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)C([NH3+])Cc1ccccc1
| 4.2 |
CC(C)c1ccc2oc3nc(N)c(C(=O)[O-])cc3c(=O)c2c1
| 4.2 |
Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
| 4.21 |
CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
| 4.21 |
CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(=O)NO
| 4.21 |
CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1[NH2+]C1C=C(CO)C(O)C(O)C1O
| 4.21 |
CCC(C)C(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C([NH3+])CC(C)C)C(=O)NCC(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]
| 4.21 |
O=C1CN(Cc2ccccc2)c2ccccc2N1
| 4.21 |
O=C([O-])C1=CC2OCC=CC(O)(C1)C2O
| 4.21 |
[NH2+]=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1
| 4.21 |
C=CCC(C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)[O-])c1)c1cc(OC)c(OC)c(OC)c1
| 4.21 |
CC(C)C([NH3+])C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)C
| 4.22 |
CSCCC(NC(C)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(N)=O
| 4.22 |
O=[N+]([O-])c1cc(CO)cc(OC2OC(CO)C(O)C(O)C2O)c1
| 4.22 |
[NH3+]C(CCCCC(O)O)C(=O)[O-]
| 4.22 |
NC(=[NH2+])NCCCC([NH3+])C(=O)NO
| 4.22 |
CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-])C(C)O
| 4.22 |
CC[NH2+]C1COC(OC2C(OC3C#CC=CC#CC4(O)CC(=O)C(NC(=O)OC)C3C4CCSSSC)OC(C)C([NH2+]OC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC
| 4.22 |
CSCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C[NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-]
| 4.22 |
CC1(C)CC(=O)c2c(N)ncnc2C1
| 4.22 |
[NH3+]C(CCCC[N+](=O)[O-])C(=O)[O-]
| 4.22 |
CN(C(=O)c1ccccc1)C1C(=N)N(Cc2ccccc2)C(=O)NC1=O
| 4.22 |
CCCCCCCCCCCCOS(=O)(=O)[O-]
| 4.22 |
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1O
| 4.22 |
CC([NH3+])C(=O)NC(C)C(=O)[O-]
| 4.22 |
Nc1ccc(F)cc1C(=O)[O-]
| 4.22 |
CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(C)[NH3+])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]
| 4.23 |
CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(C)[NH3+])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]
| 4.23 |
OCC1[NH2+]CC(O)C(O)C1O
| 4.23 |
OC1C[NH+]2CCC(O)C2C(O)C1O
| 4.23 |
CCC(C)C(NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(C)C(=O)[O-]
| 4.23 |
CC(CCC(=O)[O-])C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
| 4.23 |
c1ccc2c(c1)[nH]c1cncnc12
| 4.23 |
CC(C)CC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-]
| 4.24 |
CC(=O)NC1C(OC(=O)NCCCOCCOCCOCCCNC(=O)OC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O
| 4.24 |
CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(O)C3O)OC(CO)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2NC(C)=O)(C(=O)[O-])OC1C(O)C(O)CO
| 4.24 |
Nc1ccc(Br)cc1C(=O)N1CCCC1Cc1ccccc1Cl
| 4.24 |
Nc1ccccc1C(=O)[O-]
| 4.24 |
Cn1c(=O)[nH]c2ncc(-c3ccccc3)cc21
| 4.24 |
C[NH2+]C1(c2ccccc2Cl)CCCCC1=O
| 4.24 |
Cc1cccc(C[NH2+]CCS(=O)(=O)[O-])c1
| 4.24 |
CC(C)CC(C=O)NC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-]
| 4.25 |
Oc1cccc(Cl)c1
| 4.25 |
O=C(c1ccccc1)c1ccc2n1CCC2C(=O)[O-]
| 4.25 |
CCc1ccsc1-c1ccc(O)c(O)c1
| 4.25 |
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