smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])C(C)O)C(C)C)C(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)[O-]
| 6.15
|
C[NH+](C)CCNC(=O)c1cc([C]2SCC3OCCOC23)cnc1N
| 6.15
|
Cc1cc(CNC(=O)c2nn(C)c3c2ccc2cnc(Nc4ccc(N5CC[N+](C)CC5)cc4)nc23)ccn1
| 6.15
|
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
| 6.15
|
CSCCC([NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)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)NC(CCCNC(N)=[NH2+])C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)[O-]
| 6.15
|
c1ccccc1
| 6.15
|
CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4Cl)n3CC(=O)NC(N)=[NH2+])cc2)cc1
| 6.15
|
COc1ccc2c(c1OC)CN(C)c1c-2ccc2cc3c(cc12)OCO3
| 6.15
|
Fc1cccc(COc2ccc(Nc3ncnc4ccccc34)cc2Cl)c1
| 6.15
|
CCCC(C)=O
| 6.15
|
C[NH+](C)CC(=O)NC1CCC2[NH2+]C(O)C3CCCCC3C2C1
| 6.15
|
COc1cc2nc(N3CCC[NH+](C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC
| 6.15
|
CC(C)CC(NC(=O)C([NH3+])C(C)O)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)[O-]
| 6.15
|
CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CO)C(=O)[O-])C(C)O
| 6.15
|
Nc1ncnc2c1ncn2C1OC(CC([NH3+])CCC([NH3+])C(=O)[O-])C(O)C1O
| 6.15
|
CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
| 6.15
|
CSCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCSC)NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CCC(N)=O)C(=O)[O-])C(C)O
| 6.15
|
CC(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C
| 6.15
|
CC(=O)NC(CC(=O)[O-])C(=O)NC(C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)C
| 6.15
|
Cc1[nH]c2ccccc2c1C[NH+]1CCN(c2ccccn2)CC1
| 6.15
|
CNC(=O)C(Cc1ccccc1)NC(=O)Nc1nnc(S)s1
| 6.15
|
CC(CCCCC(O)C(C=O)CO)CC(C)CC(C)CC(=O)[O-]
| 6.15
|
C[N+](C)CCCC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
| 6.15
|
CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(N)=O)C(C)C)C(C)C
| 6.15
|
Nc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1
| 6.15
|
O=c1cc(-c2ccc(F)cc2)oc2ccccc12
| 6.15
|
O=S(=O)(c1ccc(O)cc1O)n1cc2ccccc2c1
| 6.15
|
Cc1cc(=O)oc2c(C[NH2+]C(CC(C)C)C(=O)[O-])c(O)ccc12
| 6.15
|
CC(C)(C)C(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1
| 6.15
|
CC(C)CC(NC(=O)C(NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)NC(CCCCNC(=O)CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C(=O)[O-])C(C)C
| 6.15
|
CC(C)CC(NC(=O)C(NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C(=O)[O-])C(C)C
| 6.15
|
NC(=[NH2+])c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
| 6.16
|
O=C([O-])c1ccc(-c2cc(Cl)ccc2Cl)o1
| 6.16
|
CCCCCCCN(CCc1ccc(OC(C)(CC)C(=O)[O-])cc1)c1nc2ccccc2o1
| 6.16
|
Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NC1c2ccccc2CC1O
| 6.16
|
Cc1ccc2[nH]c(=O)c(CN(CCO)C(=O)Nc3ccccc3F)cc2c1
| 6.16
|
Cc1ccc(-c2cnc(Nc3ccc(OCCC[NH+]4CC[NH+](C)CC4)cc3)c(C(N)=O)n2)cc1C
| 6.16
|
CCC(C)C(NC(C)=O)C(=O)NC(CO)C(=O)NC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC2CCCCNC(=O)CCC(C(=O)[O-])NC(=O)C3CCC(=O)OCC(NC(=O)C4CCCN4C(=O)C(Cc4ccc(O)cc4)NC2=O)C(=O)NC(CC(=O)OC1C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N3
| 6.16
|
Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2s1
| 6.16
|
C[NH+]1CCc2c3c(n(-c4ccc(C(N)=O)cc4)c2C1)CC(C)(C)CC3=O
| 6.16
|
CCCCC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1cccnc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cccnc1)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)[O-]
| 6.16
|
O=c1[nH]cnc2[nH]cnc12
| 6.17
|
O=C([O-])CCCNC(=O)c1ccc(C2CCC(c3ccccc3)CC2O)cc1
| 6.17
|
NC(=[NH2+])NCCCNC(=O)C1CCCCN1C(=O)C(CC1CCCCC1)[NH2+]CC(=O)[O-]
| 6.17
|
NC(=O)c1cn(C(CO)CCc2cccc3ccccc23)cn1
| 6.17
|
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(N)=O
| 6.17
|
CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)[O-])C(=O)[O-]
| 6.17
|
CC(=O)NC1CSSCC(C(N)=O)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)CNC(=O)C(CCC(N)=O)NC(=O)C2CCCN2C(=O)C(Cc2cnc[nH]2)NC1=O
| 6.17
|
CCc1cc(-c2n[nH]c(C(=O)[O-])c2-c2ccc3c(c2)OCO3)c(O)cc1O
| 6.17
|
Cc1nc2ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])s3)cc2c(=O)[nH]1
| 6.17
|
COc1cccc(-c2cccc(C3(C)CC(=O)N(C)C(=[NH2+])N3)c2)c1
| 6.17
|
O=C(CCC(O)(O)C(Cc1ccccc1)NC(=O)c1ccccc1)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]
| 6.17
|
COC(=O)c1sc(-c2cccs2)cc1NC(=O)CCC(=O)[O-]
| 6.17
|
O=c1c(Br)c(OCc2ccccc2)ccn1Cc1ccccc1
| 6.17
|
NC(=[NH2+])NCCSC(CC(=O)[O-])C(=O)[O-]
| 6.17
|
CCc1cc2c(cc1OS(N)(=O)=O)CCC1C2CCC2(C)C(OS(N)(=O)=O)CCC12
| 6.17
|
Cc1cnc(Cl)c2c1[nH]c1ccc3cc(O)ccc3c12
| 6.17
|
Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)c2cccc(N)c2C)cc1
| 6.17
|
CCC(C)C(NC(=O)CC(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(C)[NH3+])C(=O)NCC(=O)NC(C)C(=O)NC(CCC(N)=O)CC(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])CC(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)[O-])CC(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(C)CC(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]
| 6.17
|
[NH3+]CCCCCCCCCC(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NCCC1CCCCC1
| 6.17
|
CS(=O)(=O)Nc1cccc(-c2cnc(N)c(C(=O)NCC3CC[NH2+]CC3)n2)c1
| 6.17
|
O=C([O-])c1ccc(O)c(O)c1
| 6.17
|
Cc1nc(-c2ccccn2)nc(NCCNc2ccc(C(F)(F)F)cn2)c1Cl
| 6.17
|
CC1CCC(C(=O)N(c2ccc(Oc3ccccc3)cc2C(=O)[O-])C(C)C)CC1
| 6.17
|
CC1CCC(C(=O)N(c2ccc(Oc3ccccc3)cc2C(=O)[O-])C(C)C)CC1
| 6.17
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| 6.17
|
CC([NH3+])C(=O)NC(C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)[O-])C(C)O
| 6.17
|
NC(=[NH2+])NS(=O)(=O)c1ccc(NC=C2C(=O)Nc3ccccc32)cc1
| 6.18
|
CC(C)C1C[NH2+]C(C(=O)[O-])C1CC(=O)[O-]
| 6.18
|
NC1=NC(=C2CCNC(=O)c3[nH]ccc32)C(=O)N1
| 6.18
|
C[NH+]1C2CCC1CC(OC(=O)c1c[nH]c3ncccc13)C2
| 6.18
|
NS(=O)(=O)c1ccc(NC(=O)c2[nH]nc3ccccc23)cc1
| 6.18
|
Cc1cc(Nc2cc(N3CC[N+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
| 6.18
|
CC(C)CC(NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)O
| 6.18
|
CCC(C)C(NC(=O)C1CCCN1C(=O)CNC(=O)C(C)[NH3+])C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C=O
| 6.18
|
CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)[O-]
| 6.18
|
O=C1COc2ccc(C3=C(c4ccc(F)cc4F)C(=O)OC3)cc2N1
| 6.18
|
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C([NH2+]C(C)O)C(C)O)C(C)C)C(C)O)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(N)=O)C(C)C
| 6.18
|
Cc1cc(C)n(C(=O)CCNc2ccc(S(N)(=O)=O)cc2)n1
| 6.18
|
CCC(C)C(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C([NH3+])CCCC[NH3+])C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)[O-])C(C)C
| 6.19
|
COc1ccc2c3c1OC1CC(O)C=CC31CC[NH+](C)C2
| 6.19
|
CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCN(C(=O)CC[NH3+])CC2)c(C(C)C)c1
| 6.19
|
NS(=O)(=O)NC(Cc1ccccc1)C(=O)[O-]
| 6.19
|
O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
| 6.19
|
COC1OC(C)C(O)C(O)C1O
| 6.19
|
O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
| 6.19
|
[NH3+]NC(=O)c1cn2ccc3ccccc3c2n1
| 6.19
|
Nc1ncnc2c1ncn2C1OC(CSCCC([NH3+])C(=O)[O-])C(O)C1O
| 6.19
|
O=C([O-])c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1
| 6.19
|
O=C1CCCCC(CO)=CCCOC(=O)c2c(O)cc(O)c(Cl)c2C1
| 6.19
|
O=C([O-])c1cccc2c3c(n(Cc4ccccc4C(F)(F)F)c12)CCCC3
| 6.19
|
Nc1nc(Nc2ccccc2)sc1C(O)c1cccnc1
| 6.19
|
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NN2C
| 6.19
|
O=C(NCCc1ccccc1)Nc1ccc2n[nH]cc2c1
| 6.19
|
COc1ccc(Nc2nc3cc(C(=O)[O-])ccc3n2Cc2ccccc2C(F)(F)F)cc1F
| 6.19
|
CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])Cc1c[nH]cn1)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)NC(CCC(=O)[O-])C(=O)NCC(=O)[O-]
| 6.19
|
CN1c2ccc(NCc3ccc(C(C)(C)C)cc3)cc2-c2c(cnn2C)S1(=O)=O
| 6.19
|
CCN(CC)C(=S)S
| 6.19
|
CN1C(=[NH2+])NC(CCC2CCCCC2)(CC2CCN(C(=O)CC3CCCC3)C2)C1=O
| 6.19
|
CCOc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH3+]
| 6.19
|
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