smiles
stringlengths 6
366
| -logKd/Ki
float64 0.4
9.3
|
|---|---|
Nc1nc(N)nc(-c2cc3ccccc3cc2Br)n1
| 6.49
|
CCCCCCC
| 6.49
|
O=C1CCN(CCCS(=O)(=O)N2CCCC2C(O)(c2ccccc2)c2ccccc2)C(=O)N1
| 6.49
|
[NH3+]C(Cc1ns[nH]c1=O)C(=O)[O-]
| 6.49
|
Cc1ccc2cc(CC3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)ccc2n1
| 6.49
|
CSc1nc(Cl)c(C=O)c(Nc2ccc(S(N)(=O)=O)cc2)n1
| 6.49
|
CC(c1cccc2ccccc12)[N+]1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1
| 6.49
|
CC(=O)NC1C(O)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)[O-]
| 6.49
|
Cc1nc(N)nc(-n2c(Nc3ccn[nH]3)nc3ccccc32)n1
| 6.49
|
CC(C(=O)c1ccc(O)cc1)[N+]1CCC(Cc2ccccc2)CC1
| 6.49
|
c1ccc(Nc2cccc3ccccc23)cc1
| 6.49
|
CN1CC(=N)NC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1=O
| 6.49
|
O=C([O-])CCC(Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1
| 6.49
|
CNC(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCOCC3)cc2OC)n1
| 6.49
|
CCC(CC)OC1OC(C(=O)[O-])=CC(O)C1NC(C)=O
| 6.49
|
CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]
| 6.49
|
Cc1cc(OCCCc2c(C(=O)[O-])sc3ccccc23)cc(C)c1Cl
| 6.49
|
O=C(NCCC[NH2+]Cc1cc(Cl)sc1Cl)Nc1ccsc1
| 6.49
|
CCC1(O)CC2C[NH+](CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C5(CC6(CC)C=CC[NH+]7CCC43C76)OC(=O)N(CCCl)C5=O)C2)C1
| 6.5
|
O=S(=O)(c1ccc2c(c1)C[NH2+]C(CF)C2)N1CCSCC1
| 6.5
|
O=C(NC1Cc2ccccc2C1O)c1cc2cc(Cl)sc2[nH]1
| 6.5
|
NS(=O)(=O)c1ccccc1F
| 6.5
|
NC(=[NH2+])NCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)CCCCCNC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(N)=O
| 6.5
|
Nc1nc(-c2ccc3c(N)[nH]nc3c2)cc(N2CCOCC2)n1
| 6.5
|
CN1C(=O)NC(Cc2c[nH]c3c(Cl)cccc23)C1=O
| 6.5
|
O=c1cc(-c2ccc(Br)cc2)oc2ccccc12
| 6.5
|
OC1(c2ccc(Cl)cc2)c2ccccc2C2=[N+]1CCN2
| 6.5
|
O=C(NCCC[NH2+]Cc1cc(Cl)cc(I)c1O)Nc1ccsc1
| 6.5
|
O=C(NC(CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])NC1(C(=O)[O-])CC1
| 6.5
|
C=CC[NH+](C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
| 6.51
|
CC(=O)NC(CS)C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CS)C(N)=O
| 6.51
|
CC(=O)NC1C(O)C(OC2OC(C)C(O)C(O)C2O)C(CO)OC1n1cc(CO)nn1
| 6.51
|
CCC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CO)NC(=O)C([NH3+])CCSC)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)O
| 6.51
|
O=C(CC(NC(=O)OCc1ccccc1)c1ccccc1)Nc1nnc(S)s1
| 6.51
|
COc1cc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)c2)ccc1O
| 6.51
|
CC1(C)CNc2cc(O)c(C(=O)N3Cc4ccccc4C3)cc21
| 6.51
|
O=C(OC1CC2CCC(C1)[N+]2CC(O)c1ccccc1)c1ccccc1
| 6.51
|
CC1CC(C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)[O-])C1
| 6.51
|
CC(C)C([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)[O-]
| 6.51
|
Nc1nc(OC(c2ccc(-c3cccc(F)c3)cc2)C(F)(F)F)cc(-c2ccc(CC([NH3+])C(=O)[O-])cc2)n1
| 6.51
|
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ccnc4ccc(N)cc34)c2)cc1
| 6.51
|
OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
| 6.51
|
CCCC(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(CO)NC(=O)C(CCCC[N+](C)(C)C)NC(=O)C(CCC)NC(=O)C(C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(C)[NH3+])C(C)O)C(C)O)C(=O)NC(C)C(=O)[O-]
| 6.51
|
Cc1nnc(C[NH2+]CC[NH+]2C(O)c3cccc4c(N(C)C)ccc(c34)C2O)s1
| 6.51
|
c1ccc(-n2nnc(-c3ccccc3OCc3ccco3)n2)cc1
| 6.51
|
O=S(=O)(CCl)NCB(O)O
| 6.51
|
O=c1cc(-c2cccc(O)c2)oc2ccccc12
| 6.51
|
COc1ccc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)[nH]n2)cc1OC
| 6.51
|
O=C([O-])C(S)Cc1ccccc1
| 6.52
|
CC(=O)NC1CCCN2[OH+][Fe+7]345([O+]=C(CCCCOC1=O)N(CCCC1NC(=O)C(CCCN([OH+]3)C(CC(C)CCO)=[O+]4)NC1=O)[OH+]5)[O+]=C2CC(C)CCO
| 6.52
|
CCCCCCCCC=CCCCCCCCC(=O)[O-]
| 6.52
|
CCCCCCCCCCC=O
| 6.52
|
CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCC[NH3+])NC(=O)C(C)NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(CCC(=O)[O-])C(=O)[O-]
| 6.52
|
CSCCC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])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(N)=O
| 6.52
|
C[n+]1cnc2c(C3OC(CO)C(O)C3O)n[nH]c2c1N
| 6.52
|
CC(C)CC(NC(=O)C(NC(=O)NC(Cc1ccccc1)C(=O)[O-])C1CCNC(=[NH2+])N1)C(=O)NC(CO)Cc1ccccc1
| 6.52
|
[NH3+]C(Cn1cc(Br)c(=O)[nH]c1=O)C(=O)[O-]
| 6.52
|
COc1nccnc1CC(C)C
| 6.52
|
Nc1nc2nn(-c3cccc(C(=O)NCc4ccccc4Sc4ccccc4CO)c3)nc2c(=O)[nH]1
| 6.52
|
CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
| 6.52
|
Nc1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2n1
| 6.52
|
CCC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CC(N)=O)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-])C(C)O
| 6.52
|
Cc1cc(S(=O)(=O)c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl
| 6.52
|
O=C([O-])COc1c(C(=O)[O-])sc(-c2ccc(O)cc2)c1Br
| 6.52
|
O=C(C=Cc1ccc(Cl)cc1Cl)NO
| 6.52
|
CCOC(=O)CCc1ccc(S(N)(=O)=O)cc1
| 6.52
|
O=C([O-])COc1c(-c2nn[nH]n2)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br
| 6.52
|
CCCCCCCCCC(=O)CC(=O)NC1CCNC1=O
| 6.52
|
O=C([O-])CC(OC(=O)C=Cc1ccc(O)cc1)C(OC(=O)C=Cc1ccc(O)cc1)C(=O)[O-]
| 6.52
|
Brc1c(Br)c(Br)c2[nH]cnc2c1Br
| 6.52
|
O=C1CCC(C(=O)[O-])N1
| 6.52
|
[NH3+]C(CO)C(=O)[O-]
| 6.52
|
CCCCCCCCC[NH+]1CC(O)C(O)C(O)C1CO
| 6.52
|
O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3ncc(Cc4ccccc4)[nH]3)cc2)S(=O)(=O)N1
| 6.52
|
CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(C)C)C(=O)NC(C(=O)[O-])C(C)O
| 6.52
|
CCC(C)C(NC(=O)C(C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(CCCC[NH3+])NC(=O)C(CC(N)=O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C([NH3+])C(C)C)C(C)CC)C(C)CC)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(C=O)C(C)C.[NH3+]C(CO)C(=O)[O-]
| 6.52
|
Cc1cc(C)c(C=C2C(=O)Nc3ccc(N)cc32)[nH]1
| 6.52
|
NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C[NH2+]C2CCCC2)cc1
| 6.52
|
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)O)C(C)CC
| 6.52
|
CC(C=CC(=O)NO)=CC(C)C(=O)c1ccc(N(C)C)cc1
| 6.52
|
[NH3+]C1C(O)C(O)C(O)C1O
| 6.52
|
C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl
| 6.52
|
CCCOC1(C(=O)[O-])CC(OC2(C(=O)[O-])CC(O)C(O)C(C(O)CO)O2)C(O)C(C(O)CO)O1
| 6.52
|
NC(=[NH2+])c1ccc(CNC(=O)C2CCCN2C(=O)C[NH2+]C2CCCC2)cc1
| 6.52
|
CC([NH3+])C(=O)NC(CCC(=O)NC(CCCC([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-]
| 6.52
|
O=C([O-])CC(=O)C(=O)[O-]
| 6.52
|
CCOCCN(CC(O)C[N+]1CCCC2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C
| 6.52
|
CC(O)C(NC(=O)C([NH3+])CCC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]
| 6.52
|
O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3-c3ccccc3)n2)cc1
| 6.52
|
N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CC[NH+](Cc1ccc(-c3nn[nH]n3)cc1)C2
| 6.52
|
NS(=O)(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1
| 6.52
|
O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1O
| 6.52
|
C[NH+]1C(C)(C)CC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1(C)C
| 6.52
|
NC(=[NH2+])NC1Cc2ccccc2C1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1
| 6.52
|
C[NH+](C)C1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1
| 6.52
|
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]
| 6.52
|
CCC(NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)NC(Cc1cccc2ccccc12)C(N)=O
| 6.52
|
CC(C)(C)c1ccc(C(=O)Nc2nnc3n2CCS3)cc1
| 6.52
|
COC(=O)C(Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)[O-])c2cc(-c3cccc(Cl)c3)ccc2n1
| 6.52
|
N#Cc1ccc(OCCC[NH+]2CCC(C(O)(c3ccccn3)C3CCCC3)CC2)cc1
| 6.52
|
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