smiles stringlengths 6 366 | -logKd/Ki float64 0.4 9.3 |
|---|---|
NC(=O)c1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12 | 6 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C([NH3+])CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)[O-] | 6 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 6 |
O=C(OC1CCS(=O)(=O)c2ccc(Br)cc21)C1CC2(C[NH2+]1)C(=O)Nc1ccccc12 | 6 |
C[N+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1 | 6 |
CCCCCCCCCCCC(=O)[O-] | 6 |
CC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)N1CCCC1C(=O)NC(CCCNC(N)=[NH2+])C(=O)NCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-])C(C)O | 6 |
c1nc(N2CCC3(CCCC[NH2+]3)CC2)c2[nH]cnc2n1 | 6 |
CC(C)c1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1 | 6 |
CCC(C)C(NC(=O)C(C)[NH3+])C(=O)NC(C)C(=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)NC(CCC(=O)[O-])C(N)=O | 6 |
[NH3+]CCCOc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccccc1 | 6 |
CC(C)CC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C([NH3+])CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NCC(=O)[O-])C(C)O | 6 |
CCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc2c(c(=O)[nH]1)CCC2 | 6 |
CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccccc32)cc1Cl | 6 |
COc1cc2cc(c1)NC(=O)C(C)=CCCC(OC(N)=O)C(OC(N)=O)C(C)=CC(C)C(OC)C(OC)COC2 | 6 |
CN1C(=O)C(Cc2ccccc2)OC(c2ccc(Br)cc2)C1c1ccc(Br)cc1 | 6 |
Cc1cc(Br)c2c(c1)C(=O)C(=O)N2 | 6 |
CC(C)C1NC(=O)C(Cc2c[nH]cn2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C(C)O)NC(=O)C(Cc2c[nH]cn2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)CSCC(C(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(N)=O)NC(=O)C(C(C)O)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCCNC(=O)C(F)(F)F)NC1=O | 6 |
O=C(CCc1nc2ccccc2c(=O)[nH]1)NC(CO)Cc1ccccc1 | 6 |
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c23)cc1N | 6 |
O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12 | 6 |
O=C(Nc1ccc(-c2nnn[nH]2)cc1Cc1ccccc1)c1cccc(CC2CCCCC2)n1 | 6 |
c1cncc(CNc2ccc3ncnc(Nc4ccc(N5CCOCC5)cc4)c3n2)c1 | 6 |
[NH2+]=C1NC2(CO1)c1cc(-c3cncc(Cl)c3)ccc1OC1COCCC12 | 6 |
Cc1ccc2c(=O)c3cccc(CC(=O)[O-])c3oc2c1C | 6 |
CC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1[NH2+]C1C(O)C(O)C(OC2OC(CO)C(OC3OC(C)C([NH2+]C4C(O)C(O)C(O)C5(CO)OC45)C(O)C3O)C(O)C2O)C2(CO)OC12 | 6 |
CC(=O)OC1CCC2(C)C3CC(O)C4(C)C(C(C=O)CC(=O)C=C(C)C)C(O)CC4(CO)C3=CCC2C1(C)C(=O)OC1OC(CO)C(O)C(O)C1O | 6.01 |
[NH3+]CCCCC([NH3+])C(=O)NC(C[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-] | 6.01 |
NC(=[NH2+])c1cccc(C(=O)NC(C(=O)N2CCC(C(=O)c3ccccc3)CC2)c2ccccc2)c1 | 6.01 |
CC(=O)c1ccc(O)cc1 | 6.01 |
CCn1c(=O)c2c(C)n[nH]c2c2ccccc21 | 6.01 |
OCC1C[NH2+]C(O)C(O)C1O | 6.01 |
O=C(NO)c1ccc(C(=O)N2CCn3c(-c4ccccc4)cnc3C2)s1 | 6.01 |
O=C1C(O)C(O)CC(O)(C(=O)[O-])C1Cc1c(F)c(F)c(F)c(F)c1F | 6.01 |
CCC(C)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)[NH3+])C(C)O)C(C)CC)C(=O)[O-] | 6.01 |
CC(C)C(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)c1ncc[nH]1 | 6.02 |
COc1ccc(C(C)[NH2+]OC(N)=O)cc1OC1CCCC1 | 6.02 |
O=C(CCCCCCC(=O)Nc1ccccc1)NO | 6.02 |
CCCCCCCCN=C1SCC2C(O)C(O)C(O)C(O)N12 | 6.02 |
CC(C)(C)C([NH3+])C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | 6.02 |
[NH3+]C(Cc1ccc(F)cc1)C(=O)[O-] | 6.02 |
[NH2+]=c1[nH]c(=O)c2c(CCc3ccccc3)c[nH]c2[nH]1 | 6.02 |
O=S1(=O)CC(Cc2ccc(O)c(Br)c2)C(O)C([NH2+]Cc2cccc(C3CC3)c2)C1 | 6.02 |
COC(C(=O)NCC1CCCN(C(=O)C2CC2)C1)C(O)C(O)C(O)C=CC(C)(C)C | 6.02 |
CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 | 6.02 |
COC(C(O)COC=O)C1OC(C(=O)[O-])CC(NC(N)=[NH2+])C1NC(C)=O | 6.02 |
CC(=O)Nc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(C[NH+]4CC[NH+](C)CC4)c(C(F)(F)F)c3)c2)ncn1 | 6.02 |
OCC1C[NH2+]C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O | 6.02 |
COC1CCC(OC)C(NC(=O)C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 | 6.02 |
N#Cc1ccc(OCCC[NH+]2CCC(C(O)(c3ccccc3)C3CCCC3)CC2)cc1 | 6.02 |
C[NH+](C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1 | 6.02 |
CCC(C)C(NC(=O)C([NH2+]CC(O)C([NH3+])CC(C)C)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)OC | 6.02 |
CCCCC(NC(=O)C(Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)C(O)C(F)(F)C(=O)NC | 6.03 |
OCCCCCCCCCCCCBr | 6.03 |
OCCCCCCCCCCCCBr | 6.03 |
CN(C)c1cccc2c(S(N)(=O)=O)cccc12 | 6.03 |
CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 | 6.03 |
CC(=O)N(C)C(CO)C(=O)NC(C)C(=O)NCC(=O)N(C)C1C(=O)NC(C)C(=O)NC(C(=O)[O-])Cc2ccc(O)c(c2)-c2cc1ccc2O | 6.03 |
CSCCC([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] | 6.03 |
Nc1nc(Nc2ccccc2)sc1C(O)c1ccccc1 | 6.03 |
OCC1C[NH2+]CC(O)C1OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O | 6.03 |
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)[O-])C(C)O)C(C)O | 6.03 |
COc1ccc(NC(S)=NCCCn2ccnc2)cc1OC | 6.03 |
COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC | 6.03 |
Cc1cc2c([nH]1)NC(=O)N(C1OC(CO)C(O)C1O)C2 | 6.03 |
CC(C)CC(NC(=O)C(C)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)[O-])C(=O)[O-] | 6.04 |
COC(=O)c1c(O)cccc1OCC=Cc1cccc(-c2onc(C(=O)[O-])c2CO)c1 | 6.04 |
CC(NC(=O)C[NH3+])C(=O)NC(CO)C(=O)NC(CC(=O)[O-])C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O | 6.04 |
c1ccc(-c2cc(-c3cc[nH]n3)on2)cc1 | 6.04 |
c1ccc2[nH]c(-c3cc[nH]n3)nc2c1 | 6.04 |
O=C([O-])c1ccnc(C(=O)[O-])c1 | 6.04 |
Cc1ccc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1 | 6.04 |
CC=COC1(C(=O)[O-])CC(O)C(O)C(C(O)COC2(C(=O)[O-])CC(O)C(O)C(C(O)CO)O2)O1 | 6.04 |
O=C([O-])c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1Cc1ccc(Cl)cc1 | 6.04 |
CCOc1ccc(C(=O)Nc2ccc(F)c(C3(C)NC(=[NH2+])OCC3(F)F)c2)nc1 | 6.04 |
CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | 6.04 |
C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21 | 6.04 |
Cc1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C)c1O | 6.04 |
CCC(C)C(NC(=O)C(O)Cc1ccc(O)cc1)C(=O)N1C(C(=O)NCCCCNC(N)=[NH2+])CC2CCC(OS(=O)(=O)O)CC21 | 6.05 |
O=[N+]([O-])c1ccc(O)c(O)c1 | 6.05 |
CON=C(C(=O)NC(C=O)C1[NH2+]C(C(=O)[O-])C(C)(C)S1)c1csc(N)n1 | 6.05 |
Cc1nc(C)c(-c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)s1 | 6.05 |
O=C(Nc1ccccc1Oc1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1cccc([N+](=O)[O-])c1 | 6.05 |
CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12 | 6.05 |
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)NC(C(=O)[O-])C(C)O)C(C)O)C(C)O | 6.05 |
CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH+](C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(NC(=O)C([NH3+])CO)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC[NH3+])C(=O)NC(C(=O)[O-])C(C)O | 6.05 |
CC(=O)NCCc1ccc(S(N)(=O)=O)cc1 | 6.05 |
CN(C(=O)CCN1Cc2cc(C(=O)c3ccccc3)ccc2N=C1N)C1CCCCC1 | 6.05 |
N#CSc1cnn2c(NCc3ccncc3)cc(-c3cccc(Cl)c3Cl)nc12 | 6.05 |
CC(C)CC(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C1CCCN1C(=O)C1CCC[NH2+]1)C(C)O)C(=O)O | 6.05 |
CCOc1ccc(-c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23)cc1 | 6.05 |
CC(=O)NC1C(OC(N)=O)OC(CO)C(O)C1O | 6.05 |
O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 6.05 |
Nc1ncnc2c1c(I)cn2C1OC(CO)C(O)C1O | 6.05 |
CC(C)CN(CC[NH2+]CCN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)S(=O)(=O)c1ccc(N)cc1 | 6.05 |
CCC(C)C(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])CC(=O)[O-])C(C)CC)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C(=O)NC(CCCNC(N)=[NH2+])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)NCC(=O)O)C(C)CC)C(C)O | 6.05 |
COc1cc(O)c2c(c1)OC(c1ccc(O)cc1)CC2=O | 6.05 |
C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(-c4cccc(O)c4)c3n2)CC1 | 6.05 |
O=[N+]([O-])c1ccc(SCCCCCCO)c2nonc12 | 6.05 |
C[NH+](C)CCCCC([NH3+])C(=O)[O-] | 6.05 |
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