smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21
| 5.62
|
NC(=[NH2+])Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
| 5.62
|
CSCCC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C[NH3+])C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)O
| 5.62
|
CCCCCCCCCCOC(=O)S
| 5.62
|
COc1cc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)ccc1C(=O)[O-]
| 5.62
|
CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O
| 5.62
|
CC1=CC([NH3+])c2ccccc2N1CCCCCCCCCCN1c2ccccc2C(N)=CC1C
| 5.62
|
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[N+](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C)C(=O)O)C(C)O)C(C)O
| 5.62
|
[NH3+]CCCC(=O)[O-]
| 5.62
|
Nc1ncnc2c1nc(NCc1ccc3ccccc3n1)n2C1OC(CO)C(O)C1O
| 5.62
|
Cc1cc(OCC(=O)[O-])cc(C)c1Cc1ccc(O)c(C(C)C)c1
| 5.62
|
CCC(C)C(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C([NH3+])C(C)C)C(=O)NCC(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)N1CCCC1C(=O)NC(CC(=O)[O-])C(N)=O)C(C)C
| 5.62
|
O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cccc(C(F)(F)F)c1
| 5.62
|
Nc1ccc2c(NC3CC3)nc(-c3ccccc3)nc2c1
| 5.62
|
O=C([O-])C(Cl)Cc1ccccc1
| 5.62
|
CC([NH3+])C(=O)NC(C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)[O-])C(C)C)C(C)C
| 5.62
|
OCC1[NH2+]CC(O)C(O)C1O
| 5.62
|
CSCCC(NC(=O)C(C)[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)[O-])C(C)C
| 5.62
|
Cn1c2c(c(-c3cccc(Cl)c3)cc1=O)C=C(C([NH3+])(c1ccc(Cl)cc1)C1CNC=[N+]1C)CC2
| 5.62
|
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1
| 5.62
|
CCCC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)CN1CC=CCCC(=O)NC(CC(N)=O)C(=O)NC(C(C)CC)C1=O)C(C)C)C(C)CC)C(=O)NC(CCSC)C(=O)NC(C(=O)[O-])C(C)C
| 5.62
|
CC([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
| 5.62
|
Cc1ccc(OCC(O)C[NH2+]C2Cc3ccccc3C2)cc1C
| 5.62
|
NC(=O)CCC1NC(=O)C2CCCN2C(=O)C(Cc2c[nH]cn2)NC(=O)CCCCSCC(C(=O)NC(CCCC[NH3+])C(N)=O)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)CNC1=O
| 5.63
|
NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1
| 5.63
|
CCCCCCCCCCCCCCCC(=O)[O-]
| 5.63
|
O=C([O-])c1ccccc1NCc1ccco1
| 5.63
|
[NH3+]C(CS)C(=O)[O-]
| 5.64
|
Clc1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1
| 5.64
|
[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-]
| 5.64
|
O=C1NC(=S)NC12OC(CO)C(O)C(O)C2O
| 5.64
|
CC1(C)SC(C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+]C1C(=O)[O-]
| 5.64
|
O=C(CC(=O)c1c[nH]c2ccc(Cl)cc12)c1nn[nH]n1
| 5.64
|
NC(=[NH2+])c1ccc(C2C3C(=O)N(Cc4ccc5c(c4)OCO5)C(C4CC4)C3C3CCC[NH+]32)cc1
| 5.64
|
CN1CC2C(C1=O)C(c1ccc(C(N)=[NH2+])cc1)[NH+]1CCCC21
| 5.64
|
O=C([O-])CC(=O)NC(CS)Cc1ccccc1
| 5.64
|
O=S(=O)(c1cccc2cnccc12)N1CCC[NH2+]CC1
| 5.64
|
CN(C)C(=O)c1cc(-c2[nH]ncc2-c2ccccc2)c[nH]1
| 5.64
|
Cc1ccc(C(=O)NC(=O)NC2OC(CO)C(O)C(O)C2O)cc1
| 5.64
|
C[N+](C)(C)CCO
| 5.64
|
Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
| 5.64
|
COc1cc(-c2cnc(N)c(-c3ccc(C(=O)[O-])cc3)n2)cc(OC)c1OC
| 5.64
|
CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4
| 5.64
|
COC(=O)N=c1ccn2c(c1)C=C(CO)C2[NH2+]C(C(=O)[O-])C(C)(C)[SH+](=O)[O-]
| 5.64
|
CSCCC(NC(C)=O)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)[O-])C(C)C
| 5.64
|
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[N+]3CCOCC3)cc2)cc1
| 5.64
|
O=C(c1ccc(CS)cc1)N1CCC(Cc2ccccc2)CC1
| 5.64
|
O=C(CCC1=CC(O)(C(=O)[O-])CC(O)C1O)Nc1ccccc1
| 5.64
|
CC(C)(C)c1cc(NC(=O)Nc2ccc3ccccc3c2)n(CC(=O)N2CCS(=O)(=O)CC2)n1
| 5.64
|
CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1
| 5.64
|
Cc1c(C(=O)NCc2cccc3ccccc23)oc2cccc(OC3CC[NH2+]CC3)c12
| 5.64
|
O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21
| 5.64
|
COC(C(=O)[O-])c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
| 5.64
|
CC(NC(=O)C(NC(=O)C([NH3+])CCC(N)=O)C(C)O)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[N+](C)C)C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)O
| 5.64
|
N#CC(=Cc1ccncc1)C(=O)NCc1ccccc1
| 5.64
|
O=C([O-])C1CCCCC1C(=O)N1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O
| 5.64
|
OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
| 5.64
|
[NH3+]C(CSCC[B-](O)(O)O)C(=O)[O-]
| 5.65
|
O=CC(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CCc1ccccc1
| 5.65
|
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)[O-]
| 5.65
|
C[NH2+]CCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])C(C)O)C(C)O)C(=O)NC(CO)C(=O)[O-]
| 5.65
|
CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
| 5.66
|
O=C([O-])C(Cc1ccccc1)N(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(Cl)cc1Cl
| 5.66
|
O=C([O-])C(Cc1ccccc1)N(Cc1ccc(-c2cc3ccccc3o2)s1)C(=O)c1ccc(Cl)cc1Cl
| 5.66
|
CC(=O)NC(=Cc1ccc(CC(=O)[O-])c(CO)c1)C(=O)NC1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O
| 5.66
|
Cc1nc(C)c(-c2ccnc(NC=NO)n2)s1
| 5.66
|
Cc1cccc(CCC[NH+](O)CO)n1
| 5.66
|
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)OC)C(C)CC
| 5.66
|
O=c1[nH]ccc2c(S(=O)(=O)N3CCC[NH2+]CC3)cccc12
| 5.66
|
Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
| 5.66
|
CCC(C)C(NC(=O)C(C)NC(=O)C(C)[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NCC(=O)O
| 5.66
|
CC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CCO
| 5.66
|
CC(C)CC1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(=O)[O-])NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(CCC(=O)[O-])NC(=O)C(NC(=O)C(C)NC(=O)CNC(=O)C([NH3+])CCCC[NH3+])CSSCC(C(=O)NC(C)C(=O)NC(C)C(=O)O)NC1=O
| 5.66
|
CCC([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O)C(C)O
| 5.66
|
CC(=N)NCCCC(NC(=O)c1ccccc1C(=O)[O-])C(N)=O
| 5.66
|
CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C([NH3+])CCC(N)=O)C(=O)[O-]
| 5.66
|
CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C([NH3+])CC(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)[O-]
| 5.66
|
CC(C)(ON=C(C(=O)NCB(O)O)c1csc(N)n1)C(=O)[O-]
| 5.66
|
COC(=O)c1sccc1NC(=O)Cc1cccs1
| 5.66
|
CC(C)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CCC(=O)[O-])C(C)C)C(C)C)C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]
| 5.66
|
CCCCCCCCCCCCOc1cccc(O)c1C(=O)[O-]
| 5.66
|
CC([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)[O-])C(C)O
| 5.66
|
[NH3+]C(CCCC([NH3+])C(=O)[O-])C(=O)[O-]
| 5.66
|
CC1OCC(O)C(O)C1O
| 5.66
|
OCCOCCOCCOCCOCCOCCOCCOCCO
| 5.66
|
O=C(CCC1CCCCC1)Nc1cc(NS(=O)(=O)c2cccs2)cc(-c2csc(=O)[nH]2)c1
| 5.66
|
CCC(NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1
| 5.66
|
COC(=O)C(Cc1ccccc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1
| 5.66
|
CC(C)CC(NC(=O)CNC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(C)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-]
| 5.66
|
Oc1c(Cl)cc(Cl)cc1-c1[nH]c(Br)c(Br)c1Br
| 5.66
|
CC(NC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]cn1)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]
| 5.66
|
CC(NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]cn1)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]
| 5.66
|
CC(NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1c[nH]cn1)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]
| 5.66
|
CC(NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1cnc[nH]1)C(C)C)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]
| 5.66
|
CS(=O)(=O)Nc1cccc2cccnc12
| 5.67
|
CC1(C)OC2COC3(CNS(N)(=O)=O)OC(C)(C)OC3C2O1
| 5.67
|
O=S(=O)(c1ccccc1)N(Cc1ccccc1)C1C[NH2+]CC1N(Cc1ccccc1)S(=O)(=O)c1ccccc1
| 5.67
|
CCCN(C)C(=O)C1OC(C(=O)[O-])=CC(NC(N)=[NH2+])C1NC(C)=O
| 5.67
|
CCC(C)C(NC(=O)C(CCSC)NC(C)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-]
| 5.67
|
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
| 5.67
|
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