smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
Cc1c(-c2nc3nc(N)nc(OCC4CCCCC4)c3[nH]2)cccc1S(N)(=O)=O
| 6.29
|
CC(CC(=O)[O-])c1nnc2nc(N)[nH]c(=O)c2c1O
| 6.29
|
Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21
| 6.29
|
CCCCCCCCOc1ccc(C(=O)CC(O)C(=O)[O-])cc1
| 6.29
|
CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)[O-]
| 6.29
|
O=c1ncn(Cc2ccc(F)cc2F)c2ccc(Oc3ncccc3C(F)(F)F)cc12
| 6.29
|
CCCCCCC(C)(NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)[NH2+]C(O)C(C)(CCCCCC)[NH2+]C(O)C[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)[O-]
| 6.29
|
COc1ncc(-c2ccc3c(Nc4cccc(C(=O)[O-])c4)c(C(N)=O)cnc3c2)c(OC)n1
| 6.29
|
C#CCC(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(C)NC(=O)C(CCC)NC(=O)C(C)([NH3+])c1ccccc1)C(C)CC)C(C)CC)C(C)O)C(=O)[O-]
| 6.29
|
CC(C)CC(NC(=O)C(O)Cc1ccc(O)cc1)C(=O)N1C(C(=O)NC(CO)CCCNC(N)=[NH2+])CC2CCC(O)CC21
| 6.3
|
NC(=[NH2+])c1ccc(CC2CCCCC(Cc3ccc(C(N)=[NH2+])cc3)C2=O)cc1
| 6.3
|
NC(=[NH2+])c1ccc2[nH]c(C(=O)N3CCC(Cc4ccccc4)CC3)cc2c1
| 6.3
|
CC(c1cccc(O)c1)[NH+](C)C
| 6.3
|
CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C1CCC[NH2+]1)C(C)C)C(=O)NC(C=O)CCC(=O)[O-]
| 6.3
|
[NH2+]=C(N=O)NCCC([NH3+])C(=O)[O-]
| 6.3
|
[NH3+]C(Cc1c[nH]cn1)C(=O)[O-]
| 6.3
|
[NH3+]C(Cc1o[nH]c(=O)c1Br)C(=O)[O-]
| 6.3
|
CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)[NH3+])C(C)C)C(=O)[O-]
| 6.3
|
Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
| 6.3
|
CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)c1
| 6.3
|
NC(=O)CCC([NH3+])C(=O)[O-]
| 6.3
|
CC(C)(C)c1nnc(C(=O)C2CCC[NH2+]2)o1
| 6.3
|
CCC(C)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CO)C(C)O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)[O-])C(C)O
| 6.3
|
CC(C)C(NC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(O)c1nccs1
| 6.3
|
COc1ccc2ccccc2c1CN=NC(=O)c1ccc(O)c(O)c1
| 6.3
|
CSCCC1NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc2c[nH]cn2)NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CO)NC(=O)C([NH3+])CSSCC(C(=O)[O-])NC1=O
| 6.3
|
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(N)=O)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)[O-]
| 6.3
|
OCC1OC(OC2C(O)C(O)c3nccn3C2CO)C(O)C(O)C1O
| 6.3
|
CC1=NC(C(=O)[O-])C(O)CN1
| 6.3
|
Clc1cccc(-c2cc(NCc3ccncc3)n3nccc3n2)c1Cl
| 6.3
|
c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CCCCC3)c2[nH]1
| 6.3
|
CCCCCCCCNC(=S)N1C2COC1C(O)C(O)C2O
| 6.3
|
OC1CN(C2=Nc3ccccc3C(c3ccccc3)=NC2c2cccs2)C1
| 6.3
|
C[N+]1(C)C2CCC1CC(OC1c3ccccc3CCc3ccccc31)C2
| 6.3
|
O=C([O-])c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21
| 6.3
|
C=C1CC23CC1CCC2C12CCC(O)C(C)(C(=O)O1)C2C3C(=O)[O-]
| 6.3
|
O=C(Cc1cccs1)N1CCC(c2nc(-c3cccs3)no2)CC1
| 6.3
|
NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
| 6.3
|
CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21
| 6.3
|
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)[O-])C(C)O
| 6.3
|
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)[O-])C(C)O
| 6.3
|
CNC(NC)=[NH+]CCCC(NC(=O)C(C)[NH3+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(C)C(=O)[O-])C(C)O
| 6.3
|
CC1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccnc2ccccc12
| 6.3
|
COc1ccc(S(=O)(=O)NC(=O)c2sccc2SCc2ccc(Cl)c(Cl)c2)cc1C(=O)[O-]
| 6.3
|
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[N+](C)(C)C)C(=O)NC(CO)C(=O)[O-])C(C)O)C(C)O
| 6.3
|
O=C1COc2c(CC[NH2+]CCN(C(=O)CC[NH2+]CCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1
| 6.3
|
O=C([O-])C(=O)NC(CSCc1ccc2ccccc2c1)C(=O)[O-]
| 6.3
|
C[NH+](CC1OC(n2ccc(=O)[nH]c2=O)CC1O)C(c1ccccc1)c1ccccc1
| 6.3
|
Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
| 6.3
|
Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCCC1
| 6.3
|
COc1cc(OC)c(S(=O)(=O)NCc2ccccc2N2CCC(COC(=O)CCC(=O)[O-])CC2)cc1NC(=O)CCC(=O)[O-]
| 6.3
|
COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(C(C)c3ccccn3)c12
| 6.3
|
COc1nc2c(Nc3ccccc3C(C)(C)C)c(C(=O)[O-])cnc2cc1-c1c(C)noc1C
| 6.3
|
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
| 6.3
|
COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1O
| 6.3
|
NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
| 6.3
|
Cc1cc(Nc2nc(NCCc3cccnc3)ncc2Br)[nH]n1
| 6.3
|
CCC(C)C(NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CCCNC(N)=[NH2+])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)[O-]
| 6.3
|
CN1c2ccc(-c3ccc(C(=O)N4CCC(CCO)CC4)cc3)cc2-c2[nH]ncc2S1(=O)=O
| 6.3
|
Oc1cc2ccc(-c3ccc(F)cc3)cc2nc1O
| 6.3
|
C=CC(=O)N1CCC(Nc2nc(C[NH+]3CCOCC3)cc(Nc3nc4cccnc4s3)n2)C1
| 6.3
|
Cc1ccc(-c2ccc(C(=O)[O-])c(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c2ccccc12
| 6.3
|
NC(=[NH2+])NCCCC(C(=O)[O-])[NH+]1C(O)CCC1C(=O)[O-]
| 6.3
|
C=C1CCC(OC2CC(O)(C(C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)C(O)C(C)O2)C2C=CC(C)C(C(O)=C3C(=O)C(C(C)C)N(C4OC(C)C(OC(N)=O)C(OC(C)=O)C4OC)C3=O)C12
| 6.3
|
CC(=O)N1c2ccc(-c3ccc(C[NH+]4CCCCC4)cc3)cc2C(Nc2ccccc2)CC1C
| 6.3
|
Nc1c(C(=O)c2cccc(OC3CC[NH2+]CC3)c2)cnn1-c1ccc(F)cc1
| 6.31
|
O=CCOc1ccccc1-c1ccc(F)c(F)c1F
| 6.31
|
[NH3+]CCCCC([NH3+])C(=O)[O-]
| 6.31
|
CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)[O-])C(C)O
| 6.31
|
CSCCC1NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(CC(=O)[O-])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C2CCCN2C(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C([NH3+])CO)CSSCC(C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc2cnc[nH]2)C(=O)[O-])NC1=O
| 6.31
|
CC(C)CC(NC(=O)C(O)C([NH3+])Cc1ccc(OCc2ccccc2)cc1)C(=O)[O-]
| 6.31
|
[NH3+]C(CCC(=O)[O-])C(=O)[O-]
| 6.31
|
CCCCCCCCCCCCCCCC(=O)[O-]
| 6.31
|
COC(=O)NC(CC(C)C)C(=O)NC(CO)CC1CCNC1=O
| 6.31
|
C[N+]1(CCCC(=O)[O-])CCCC1
| 6.31
|
CCC(CC)OC1C=C(C(=O)[O-])CC([NH3+])C1NC(C)=O
| 6.31
|
OCC1[NH2+]CC(O)C(O)C1O
| 6.31
|
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
| 6.31
|
CCc1cc(Sc2ncc(C(=O)[O-])[nH]2)nc(C2CCCCC2C(=O)NCc2ccc(Cl)c(Cl)c2)n1
| 6.31
|
CC(c1cccc2ccccc12)[NH+]1CCC(C(=O)NCc2ccc(F)cc2)CC1
| 6.31
|
Cn1c(O)c(Cc2c(Cl)ccc(Cl)c2Cl)sc1=S
| 6.31
|
O=C(CCCCCCC(=O)Nc1ccccc1)NO
| 6.32
|
OCC1O[NH2+]CC(O)C1O
| 6.32
|
CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CC(C)CC2
| 6.32
|
C[NH+]1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2
| 6.32
|
Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)o1
| 6.32
|
CC(C)=CCN(CC[NH3+])S(=O)(=O)c1ccc(C(N)=O)cc1
| 6.32
|
CC(C)=CCN(C1C[NH2+]CC1N(CC=C(C)C)S(=O)(=O)c1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc(C(N)=O)cc1
| 6.32
|
CC(C)CC(NC(=O)C(O)C([NH3+])Cc1ccccc1)C(=O)[O-]
| 6.32
|
Nc1ncnc2c1c(Cc1cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c1)nn2C1CCCC1
| 6.32
|
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
| 6.32
|
O=C(c1cc2cc(F)ccc2[nH]1)N1CC2(CC[NH+](C3CCC[NH2+]C3)C2)c2ccccc21
| 6.32
|
CCCCCCCCCCCCCC(=O)[O-]
| 6.32
|
COc1cccc(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)NCc3ccccc3)cn2)c1C
| 6.32
|
O=C(c1ccc(O)cc1O)c1ccc(O)cc1O
| 6.32
|
CCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCC2
| 6.32
|
CCC(C)C(NC(=O)C([NH3+])CO)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(=O)[O-])C(C)CC
| 6.33
|
CC(C)=CCC[NH+](C)C1CC=C(C)CC1
| 6.33
|
O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(NCc3ccccc3)c2)c1Br
| 6.33
|
C[NH2+]CC[N+]1CCC(c2ccc3[nH]c(-c4ccccc4OC)c(F)c3c2)CC1
| 6.33
|
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