smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
CC(C)CC(NC(=O)C(NC(=O)C([NH3+])Cc1ccccc1)C(C)O)C(=O)NC(CC(=O)[O-])C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-]
| 4.51 |
CC(N=Cc1cc(NC(N)=[NH2+])ccc1O)C(=O)[O-]
| 4.51 |
CC(C)CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)[O-]
| 4.51 |
O=C([O-])C1OC(O)C(O)C(O)C1O
| 4.51 |
[NH3+]Cc1csc2ccccc12
| 4.51 |
O=C(Nc1ccc2c(c1)CC[NH2+]CC2)c1ccc(Br)cc1
| 4.51 |
O=C1NC(O)=C(F)CN1Cc1cn(C2OC(CO)C(O)C2O)nn1
| 4.51 |
CCC(C)C(NC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NCC(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)C(C)O
| 4.51 |
O=C([O-])c1ccc(CCNS(=O)(=O)c2ccsc2C(=O)[O-])cc1
| 4.51 |
C#Cc1cccc(Cn2cc(CC(=O)[O-])c3ccccc32)c1
| 4.51 |
CC(C)CC(C(=O)NO)C(=O)NC(CC(N)=O)C(=O)NCc1cccc(N)c1
| 4.52 |
O=C1NCC=CN1C1OC(CO)C(O)C1O
| 4.52 |
O=C([O-])C1(O)C=CC(O)C(O)C1
| 4.52 |
C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21
| 4.52 |
[NH3+]C(Cc1c[nH]c2ccccc12)C(=O)[O-]
| 4.52 |
[NH3+]CC1(c2ccccc2)CCCC1
| 4.52 |
O=C([O-])c1c(-c2ccccc2)oc(-c2ccccc2)c1C(=O)[O-]
| 4.52 |
CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C1CCC(=O)N1)C(=O)NC(CC(C)C)C(=O)[O-]
| 4.52 |
CC([NH3+])c1nc(C(=O)N2CCCC2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)[O-])co1
| 4.52 |
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)NC(CO)C(=O)[O-])C(C)O)C(C)O
| 4.52 |
CCc1ccc(O)cc1
| 4.52 |
CN([NH2+]O)C(=O)NC1C(O)OC(CO)C(O)C1O
| 4.52 |
CC(=O)NC1C(OC2C(CO)OC(OC3C(CO)OC4SC(C)=NC4C3O)C(NC(C)=O)C2O)OC(CO)C(O)C1O
| 4.52 |
c1ccc(-c2cnc3cnc(-c4cn[nH]c4)cn23)cc1
| 4.52 |
CSCCC(NC(=O)C([NH3+])C(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)[O-]
| 4.52 |
[NH3+]Cc1ccccc1-c1ccccc1
| 4.52 |
NC(=[NH2+])NC(=[NH2+])Nc1cc(C(F)(F)F)ccc1Cl
| 4.52 |
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O
| 4.52 |
NC(=[NH2+])c1ccccc1
| 4.52 |
CCCC(=O)Nc1[nH]nc2cc(-c3ccc(O)cc3)ccc12
| 4.52 |
[NH3+]C(Cc1ccccc1)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)N=O
| 4.52 |
CC(C)CC(NC(=O)C(CCl)NC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)c1ccccn1)C(C)C)C(N)=O
| 4.52 |
C[N+](C)(C)CCO
| 4.52 |
CCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)[O-])CCC32)C1
| 4.52 |
C[N+]12Cc3cccc[n+]3[Fe+6]134OC(=O)C[N+]3(Cc1cccc[n+]14)C1CCCCC12
| 4.52 |
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
| 4.52 |
CC(O)C([NH3+])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)[O-]
| 4.52 |
CC(C)CC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)[O-]
| 4.52 |
Cc1cc(S(=O)(=O)N(Cc2cccc(N)c2)C(C)C(=O)NO)ccc1F
| 4.52 |
NC(=O)c1cccc(N)c1
| 4.52 |
O=c1[nH]cnc2ccccc12
| 4.52 |
Nc1ccc2oc(=O)ccc2c1I
| 4.52 |
Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O
| 4.52 |
Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O
| 4.52 |
OCC1OC(n2cnc3cc(Cl)c(Cl)cc32)C(O)C1O
| 4.53 |
CC(O)C([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(N)=O)C(=O)[O-]
| 4.53 |
[NH3+]CCCCC([NH3+])C(=O)NC(CCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-]
| 4.54 |
CC(=O)NCC(=O)NC(C)C(=O)NC1CSSCC(C(=O)NC(C)C(=O)NC(C)C(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC1=O
| 4.54 |
OCC1OC(O)C(O)C(O)C1O
| 4.54 |
NC(=[NH2+])c1ccccc1
| 4.54 |
C[As+](C)(C)CCOC(c1ccccc1[N+](=O)[O-])C(F)(F)F
| 4.54 |
COc1ccc2[nH]c(C(=O)NS(=O)(=O)c3ccc(C)cn3)cc2c1
| 4.54 |
Cn1c(N)c(N2CCCCC2)c(=O)[nH]c1=O
| 4.54 |
CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCC[NH2+]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(C(=O)[O-])C(C)C
| 4.54 |
[NH3+]Cc1ccc(F)c(Oc2ccccc2)c1F
| 4.54 |
CC([NH3+])C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])C(C)C)C(C)O
| 4.54 |
N#Cc1ccc(CSc2nc3[nH]c(=[NH2+])[nH]c(=O)c3[nH]2)cc1
| 4.54 |
CC(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(C(=O)[O-])C(C)C.CCC(NC(=O)C(C)NC(=O)C1CCC[NH2+]1)C(=O)NC(C)C(=O)NC(C=O)CCCNC(N)=[NH2+]
| 4.54 |
C[NH+](C)CC(O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
| 4.55 |
Cn1cnc2c(=O)[nH]c(N)nc21
| 4.55 |
CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C([NH3+])C(C)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]
| 4.55 |
CC(C)CC([NH2+]CC(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C1CCCN1C(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(N)=O
| 4.55 |
CC1(C)CCC2(C(=O)[O-])CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1
| 4.55 |
CC1=NC2C(OC(CO)C(O)C2O)S1
| 4.55 |
O=C([O-])Cc1c[nH]c2ccc(O)cc12
| 4.55 |
C[n+]1c(S)n(CCSc2nc3ccccc3[nH]2)c2ccccc21
| 4.55 |
CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4
| 4.55 |
OCC1OC(NC(S)=NN=Cc2ccc(Cl)cc2)C(O)C(O)C1O
| 4.55 |
C[NH2+]CCCCC([NH3+])C(=O)[O-]
| 4.55 |
CCCCC(=[NH2+])NCCCC([NH3+])C(=O)[O-]
| 4.55 |
C[N+](C)(C)CCO
| 4.55 |
CNc1nc2cc3[nH]c(NC)nc3cc2c(=O)[nH]1
| 4.55 |
CC(=O)NC1C[NH2+]C(CO)C(O)C1O
| 4.55 |
O=C(c1ccco1)c1c[nH]c2ccccc12
| 4.55 |
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCC[NH2+]1)C(=O)NC(C(=O)[O-])C(C)C
| 4.55 |
NC(=O)SCC(=O)Nc1ccccc1C(=O)[O-]
| 4.55 |
[NH2+]=c1[nH]c(=O)c2ncc(C(=O)NCCNC(=O)[O-])nc2[nH]1
| 4.55 |
O=C([O-])CCC(=O)C1=CC=CC(O)C1C(=O)[O-]
| 4.55 |
FC(F)(F)c1n[nH]cc1-c1ccccc1
| 4.55 |
[NH3+]CC(O)CNc1ccc([N+](=O)[O-])c2cccnc12
| 4.56 |
CC(=O)NCCCCC([NH3+])C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCNC(C)=O)C(=O)[O-]
| 4.56 |
Cc1cc(CC(=O)N2CC(O)CC2C(=O)NCc2ccc(-c3ccccc3)cc2)on1
| 4.56 |
CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(C)[NH3+])C(=O)NC(C(=O)[O-])C(C)C
| 4.56 |
CSCCC(NC(=O)C1CCCN1C(=O)C([NH3+])C(C)O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)O)C(C)C
| 4.57 |
Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O
| 4.57 |
CC(C)CC(NC(=O)C(O)CC(=O)[O-])C(=O)NCCCCNC(N)=[NH2+]
| 4.57 |
NS(=O)(=O)c1ccc(-c2ccc(C=C3SC(=O)NC3=O)o2)cc1
| 4.57 |
O=C(NCB(O)O)c1ccccc1Cl
| 4.57 |
CC(NC(=O)c1ccccc1Cc1ccccc1)B(O)O
| 4.57 |
CC(C)(C)NC(=O)C1CC(O)(C(=O)[O-])CC(O)C1O
| 4.57 |
FC(F)OC(F)C(F)(F)F
| 4.57 |
CCC(C)C(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(C)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(N)=O)C(N)=O
| 4.57 |
O=c1[nH]c(=O)n(C2OC(CO)C(O)C(O)(CO)C2O)cc1F
| 4.57 |
CN1C(=[NH2+])NC(C)(C2CC2c2ccccc2)CC1=O
| 4.57 |
O=C([O-])C1(O)C=C(C(O)Cc2ccccc2)C(O)C(O)C1
| 4.57 |
Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21
| 4.57 |
O=C([O-])C(O)(C(F)(F)F)C(F)(F)F
| 4.57 |
CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)C(=O)[O-])=N1
| 4.57 |
OCC1OC(OC2C(CO)OCC(F)C2O)C(O)C(O)C1O
| 4.57 |
OCC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1O
| 4.58 |
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