smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
COC1CC=C2CC[NH+]3CCC4=C(CC(=O)OC4)C23C1
| 7.28
|
CC(NC(=O)C([NH3+])CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)[O-])C(C)O
| 7.28
|
CC[NH2+]C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
| 7.28
|
CNc1nc2cc3c(=O)[nH]c(=[NH2+])[nH]c3cc2[nH]1
| 7.28
|
CCC(C)C(NC(=O)C(Cc1c[nH]cn1)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)C[NH3+])C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCSC)C(=O)NC(C(=O)[O-])C(C)C
| 7.28
|
c1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)nc1
| 7.29
|
CC(C)c1c(C(=O)NC(CO)c2ccccc2)nc(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)[O-]
| 7.29
|
CCCCN1CC=C(O)c2c1cc(-c1ccccc1)nc2N
| 7.29
|
N#Cc1ccccc1Nc1ccnc(Nc2ccc(C(=O)[O-])cc2)n1
| 7.29
|
C=C(C)C=CC1C(C)CCCC1(C)C
| 7.29
|
CC(=O)NC1C[NH2+]C(CO)C(O)C1O
| 7.29
|
NS(=O)(=O)c1nnc(NC(=O)Cc2cccs2)s1
| 7.29
|
CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CCOC(=[NH2+])N1
| 7.29
|
Cc1nn(CC(F)(F)CO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
| 7.29
|
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
| 7.3
|
Nc1ncnc2c1ncn2C1OC(COS(=O)(=O)NC(=O)C2CCC[NH2+]2)C(O)C1O
| 7.3
|
CCC(NC(=O)C(O)C(C)NC(=O)C(CC(=O)N(C)C)NC(=O)C(NC(=O)C(NC(=O)CCCCC[NH3+])C(C)(C)C)C(C)(C)C)c1ccccc1
| 7.3
|
CCC(NC(=O)C(O)C(C)NC(=O)C(CC(=O)N(C)C)NC(=O)C(NC(=O)C(NC(=O)CCCCC[NH3+])C(C)(C)C)C(C)(C)C)c1ccccc1
| 7.3
|
O=CC(CSCc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)N1CCOCC1
| 7.3
|
Cc1cc(Br)c(O)c(-c2cc3cc(C(N)=[NH2+])ccc3[nH]2)c1
| 7.3
|
Cc1cc(Br)c(O)c(-c2cc3cc(C(N)=[NH2+])ccc3[nH]2)c1
| 7.3
|
NC(=[NH2+])NCCCC(NC(=O)C(CO)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C1CCC[NH2+]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)[O-])C(=O)[O-]
| 7.3
|
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-]
| 7.3
|
OC1CSSCC1O
| 7.3
|
C[N+]1(C)CCCC1C(=O)[O-]
| 7.3
|
CC(C)CC([NH2+]C(CCc1ccccc1)C(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]
| 7.3
|
CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(CC(=O)NC)N(Cc4ccc(O)c(OC)c4)C(=O)O3)C21
| 7.3
|
COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1
| 7.3
|
Nc1c(Cl)cc(S(N)(=O)=O)cc1Cl
| 7.3
|
CCC(CO)Nc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1
| 7.3
|
CCC(C)C(NC(=O)C1CCCN1C(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]
| 7.3
|
CSCCC(NC(=O)C(NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(C)NC(C)=O)C(C)C)C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)[O-]
| 7.3
|
CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)[O-])c2)ccc2cc(C(=O)c3ccccc3)ccc12
| 7.3
|
CC(C)[NH2+]CCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21
| 7.3
|
C[NH2+]C(C)C(=O)NC1CCCC2SC(C)(C)C(C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O
| 7.3
|
N#Cc1c(-c2ccccc2)cc(-c2cc(Br)ccc2O)nc1O
| 7.3
|
CCCC(NC(=O)C1CC2CCCCC2N1C(=O)C(NC(=O)C(NC(=O)c1cc([N+](=O)[O-])c[nH]1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1C=C1
| 7.3
|
COc1cccc(S(=O)(=O)N(Cc2cccs2)CC(O)C(Cc2ccccc2)NC(=O)c2ccc(O)c(O)c2)c1
| 7.3
|
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
| 7.3
|
CCNC1=NC2C(OC(CO)C(O)C2O)S1
| 7.3
|
[NH3+]C(CSC(c1ccccc1)(c1ccccc1)c1ccc(Cl)cc1)C(=O)[O-]
| 7.3
|
O=C1CCCCCCCCNC(=O)c2c(O)cc(O)c(Cl)c2C1
| 7.3
|
CC1CCc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C(N)=O)C1
| 7.3
|
COc1ccc2c3c1OC1CC(O)C=CC31CC[NH+](CCCCCCN1C(=O)c3ccccc3S1(=O)=O)C2
| 7.3
|
Cc1ccc(CC([NH3+])CNc2nnc(-c3ccc4[nH]nc(C)c4c3)s2)cc1
| 7.3
|
NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
| 7.3
|
O=C([O-])c1ccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cc1
| 7.3
|
CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
| 7.3
|
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1cccc(F)c1
| 7.3
|
NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1
| 7.3
|
Cc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
| 7.3
|
C[N+]1=C(CC=Cc2cc[n+](CCCS(=O)(=O)[O-])c3ccccc23)C(C)(C)c2ccccc21
| 7.3
|
CCC(C)C(CC(=O)NCC(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)Cc1ccc(O)cc1)Cc1ccccc1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)CC(CCC(=O)[O-])NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(NC(=O)CC(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])C(C)CC)C(C)CC
| 7.3
|
[NH3+]CCNS(=O)(=O)c1ccc(-c2c[nH]c3ncccc23)s1
| 7.3
|
COc1cc(NC(=O)c2cccc3cccnc23)c(OC)cc1Cl
| 7.3
|
CCn1c(NC(=O)Nc2ccccc2OC)nc2ccccc21
| 7.3
|
O=C(NO)C1C(c2ccccc2)C1c1ccc(-c2ncc(F)cn2)cc1
| 7.3
|
CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2C(NC(=O)OC(C)C)CC1C
| 7.3
|
CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)[O-]
| 7.3
|
O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)c1ccc(O)c([N+](=O)[O-])c1
| 7.3
|
CC=CNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CCC(C)C)c2s1
| 7.3
|
CC(=O)c1ccc(N2CCN(C(=O)C[NH+]3CCC(C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1
| 7.3
|
Cn1cc(-c2cccc(N3CCc4cc(C(C)(C)C#N)cc(F)c4C3=O)c2CO)cc(Nc2ccc(N3CC[NH+](C)CC3)cn2)c1=O
| 7.3
|
CC(=O)N1CCCC1C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)[O-]
| 7.3
|
CCCCC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)[NH3+])B(O)O
| 7.3
|
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2
| 7.31
|
O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)cc1
| 7.31
|
COC(=O)C1CCCN1C(=O)C(Cc1ccccc1)N(C)C(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(CCC(N)=O)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
| 7.31
|
CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12
| 7.31
|
COc1ccc2cc(-c3nc(C(C)(C)C)[nH]c3-c3ccnc(N)c3)ccc2c1
| 7.31
|
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(CC(O)C(F)(F)F)c3)C2O)c1
| 7.31
|
N#Cc1ccc(C(=O)Nc2ccc(F)c(C3(CF)NC(=[NH2+])OCC3(F)F)c2)nc1
| 7.31
|
N#Cc1c(Oc2ccc(F)c(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
| 7.31
|
CC(C)(C)n1nc(-c2ccc3ccccc3n2)c(C(N)=O)c1N
| 7.31
|
CC1(C)OC(=O)N(c2ccc(-c3cnc(N)c(-c4ncccn4)c3)cc2)C1c1ccccc1
| 7.31
|
Cc1nc2ccccc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)[O-]
| 7.31
|
CS(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
| 7.32
|
[NH3+]C1CCC(Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1
| 7.32
|
CC(C)C(NC(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1)C(=O)[O-]
| 7.32
|
CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21
| 7.32
|
CCCCCC(S)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)[O-]
| 7.32
|
O=C(NC1CCC[NH2+]CC1NC(=O)c1ccncc1)c1ccc(C(=O)c2cc(N3CCCCC3)ccc2O)cc1
| 7.32
|
O=S(=O)(NCC[NH2+]CC=Cc1ccc(Br)cc1)c1cccc2cnccc12
| 7.32
|
COC(=O)Cc1cn2c(n1)C(O)C(O)C(O)C2CO
| 7.32
|
Cc1ccn(-c2ccc3c(c2)NCC3(C)C)c(=O)c1-c1ccc2nc(N)ncc2c1
| 7.32
|
CCCc1c(OCCCN(C)C(=O)Nc2ccc(C(=O)[O-])cc2)ccc2c(C(F)(F)F)noc12
| 7.32
|
NC(=NO)NCCC([NH3+])C(=O)[O-]
| 7.32
|
CCCCCC(CC(=O)NO)C(=O)NC(C(=O)N1CCCC1CO)C(C)C
| 7.32
|
CC1(C)OB(c2ccc(NS(N)(=O)=O)cc2)OC1(C)C
| 7.32
|
NC(=O)Cc1cccc(-n2nc(-c3cccs3)cc2NC(=O)Nc2cccc(Cl)c2Cl)c1
| 7.32
|
CCC1CC2C(=O)CCC2C(C(=O)NC2(C(=O)[O-])CC2CC)C1
| 7.32
|
CC[N+](CC)CCOc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2c(Cl)cccc2Cl)C3)cc1
| 7.32
|
CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1
| 7.32
|
CC(Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
| 7.32
|
O=C(Nc1ccc(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)cc1)Nc1cccc(C(F)(F)F)c1
| 7.32
|
CN1C(=[NH2+])NC2(CC(C)(C)Cc3ccc(-c4cncnc4)cc32)C1=O
| 7.32
|
CN1C(=[NH2+])NC2(C1=O)c1cc(-c3cccnc3F)ccc1OC1CCCOC12
| 7.32
|
CCCCCCCCCCCCCCCCCC(=O)[O-]
| 7.33
|
NC(=[NH2+])c1ccc(CNC(=O)C2(NC(=O)C(CC3CCCCC3)[NH2+]CC(=O)[O-])CCCC2)cn1
| 7.33
|
CC(C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)C1=O
| 7.33
|
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