smiles stringlengths 6 366 | -logKd/Ki float64 0.4 9.3 |
|---|---|
CC(C)[NH+]1CCCC1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1 | 7.66 |
NC(=O)Cn1cnc2c(Br)c(Br)c(Br)c(Br)c21 | 7.66 |
O=C(NCC(COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1)Oc1cccc(C(F)(F)F)c1 | 7.66 |
O=C(NCC(COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1)Oc1cccc(C(F)(F)F)c1 | 7.66 |
CC1(C)CNC(=[N+]2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)S1 | 7.66 |
CC(C)CC(NC(=O)C(C)NC(=O)C(Cc1ccc(Cl)c(Cl)c1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(=O)[O-])NC(=O)C(C)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)[O-])NC(=O)CCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)[O-])c1)C(C)O)C(N)=O | 7.66 |
[NH3+]C(Cc1c[nH]cn1)C(=O)[O-] | 7.66 |
[NH3+]C(Cc1c[nH]cn1)C(=O)[O-] | 7.66 |
O=C(Nc1cccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1)Nc1nccs1 | 7.66 |
Cc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)nc(NC(C)CO)n1 | 7.66 |
CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CO)Cc1ccccc1)C(C)C | 7.66 |
CC1CCC(O)C1NC(=O)C(Cc1ccccc1)CC(O)C[NH+]1CCN(C(=O)C=Cc2cccnc2)CC1C(=O)NC(C)(C)C | 7.67 |
CSCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C([NH3+])C(C)C)C(C)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)[O-] | 7.67 |
CC(C)CC(NC(=O)CNC(=O)C(C)NC(=O)C(C)NC(=O)CNC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C([NH3+])C(C)C)C(=O)NC(C)C=O | 7.68 |
CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C | 7.68 |
CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2=O | 7.68 |
C[N+](C)(C)CCCCCCCCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21 | 7.68 |
CCc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)[O-])c1C)Cc1[nH]c(c(C)c1CCC(=O)[O-])Cc1[nH]c(c(C)c1CC)C2 | 7.68 |
NC(=[NH2+])c1cc2cc(-c3cccc(OC4CCCC4)c3O)[nH]c2cc1Cl | 7.68 |
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 | 7.68 |
C=CCN(C(=O)c1cc(Cl)cc(OCCCONC(N)=[NH2+])c1)C1CCCC1 | 7.68 |
CCCCS(=O)(=O)NC(CO)C(=O)NC(C)C(=O)NCc1ccc(C(N)=[NH2+])cc1 | 7.68 |
CCOC(=O)c1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1C | 7.68 |
Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1 | 7.68 |
C[NH+]1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 | 7.68 |
COC(=O)c1c(O)cccc1OCCCCCNC(=O)C(Cc1ccc(C2CC(=O)NS2(=O)=O)c(Cl)c1)NS(=O)(=O)c1ccccc1 | 7.68 |
[NH3+]C1CC([NH+]2CCn3c(nnc3C(F)(F)F)C2)CCC1c1cc(F)c(F)cc1F | 7.68 |
CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(C[NH+]2CCOCC2)cc1 | 7.68 |
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(C[NH+]2CCOCC2)cc1 | 7.68 |
c1ccc(-c2ncc(-c3ccn[nH]3)s2)cc1 | 7.68 |
CC(C)n1nc(C#Cc2cccc(O)c2)c2c(N)ncnc21 | 7.68 |
[NH3+]C(CS)C(=O)[O-] | 7.68 |
COC(=O)c1ccc2c(c1)NC(=O)C2=C(Nc1ccc(N(C)C(=O)C[NH+]2CC[NH+](C)CC2)cc1)c1ccccc1 | 7.68 |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1 | 7.68 |
CCOc1ccc(-c2nc3cc(-c4nc5ccc(N6CC[NH+](C)CC6)cc5[nH]4)ccc3[nH]2)cc1 | 7.68 |
Cc1ccccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1O | 7.68 |
CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C | 7.68 |
CC(C)C1CCC(O)C(O)C(O)C1 | 7.68 |
CNC(=O)c1nc(-c2cccc(-c3nnn[nH]3)c2)cnc1N | 7.68 |
CC(=O)NC1C(NC(N)=[NH2+])CC(C(=O)[O-])OC1C(O)C(O)CO | 7.68 |
COc1ccc(NC(=O)C(C)Nc2nc3c(cnn3-c3ccccc3C)c(=O)[nH]2)cc1 | 7.68 |
Cc1cc(=O)[nH]c2cc(-c3ccc(C(=O)[O-])cc3Cl)ccc12 | 7.68 |
CC(C(=O)NCc1ccc(C(N)=[NH2+])nc1)N(C)C(=O)C(CC1CCCCC1)[NH2+]CC(=O)[O-] | 7.69 |
[NH2+]=C1NC2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COCC2CS1 | 7.69 |
CC(C)C(NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(=O)N1CCCC1C(=O)NC(C(C)C)C(O)C(F)(F)C(F)(F)F | 7.7 |
CCCCC(NC(=O)C(C)NC(=O)C(CCC(=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(N)=O | 7.7 |
CC(C)CC(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C([NH3+])CCCNC(N)=[NH2+])C(C)C)C(=O)[O-] | 7.7 |
CC(=O)NC(CC1CCCCC1)C(O)CC(C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O)C(C)C | 7.7 |
CC(O)C(C=O)C1N=C(C(=O)[O-])C(SC2C[NH2+]C(C(=O)N(C)C)C2)C1C | 7.7 |
CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)[O-])NC(=O)C1CCCN1C(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)NC(CO)C(N)=O | 7.7 |
OC1C[NH+]2CCCC(O)C2C1O | 7.7 |
CC(C)(ON=C(C(=O)NCB(O)O)c1csc(N)n1)C(=O)[O-] | 7.7 |
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(N)=O | 7.7 |
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 | 7.7 |
Cc1onc(C(=O)[O-])c1CC([NH3+])C(=O)[O-] | 7.7 |
O=C1N(Cc2ccc(CO)cc2)C(Cc2ccccc2)C(O)C(O)C(Cc2ccccc2)N1Cc1ccc(CO)cc1 | 7.7 |
[NH3+]C(Cn1oc(=O)[nH]c1=O)C(=O)[O-] | 7.7 |
[NH3+]C(Cn1oc(=O)[nH]c1=O)C(=O)[O-] | 7.7 |
O=C([O-])C(CO)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 7.7 |
CC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)N(C)C(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)[O-])C(C)C | 7.7 |
CCCCCC(CC(=O)NO)C(=O)NC(C(=O)N1CCCC1C(=O)[O-])C(C)C | 7.7 |
CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21 | 7.7 |
Nc1nc2ccccc2c(=O)[nH]1 | 7.7 |
COc1ccc(-c2c(S(C)(=O)=O)ccc(C(=O)C3C=NN(C(C)(C)C)C3=O)c2C)cc1 | 7.7 |
NC1=CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl | 7.7 |
NC(=[NH2+])c1ccc(CNC(=O)C(CO)NC(=O)C(CO)NS(=O)(=O)Cc2ccccc2)cc1 | 7.7 |
O=C1C(c2ccc(O)cc2)=C(Br)c2ccc(O)cc21 | 7.7 |
CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O | 7.7 |
CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(O)c(O)c3)[nH]c(=O)c12 | 7.7 |
CC(C)c1cnc(Nc2ccc(S(N)(=O)=O)cc2)s1 | 7.7 |
CC(C)CNC(=O)c1ccc(Oc2nc(Oc3cccc(C(N)=[NH2+])c3)c(F)c(N(C(C)C)C(C)C)c2F)c(C(=O)[O-])c1 | 7.7 |
NC(=[NH2+])NCc1ccccc1CCCCCCCCCC(=O)NC(CCCC[NH3+])C(=O)NO | 7.7 |
CC1CCC([NH2+]Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(C(=O)[O-])cc2)CC1 | 7.7 |
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)[O-])NC(=O)CNC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(C)[NH3+])C(C)O)C(=O)[O-] | 7.7 |
CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)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(C)CC)C(C)O)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)[O-] | 7.7 |
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2 | 7.7 |
CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12C[NH+](Cc1cc(C(=O)[O-])cs1)CC2c1ccc(C#N)cc1 | 7.7 |
O=C(Cc1ccc(O)cc1)Nc1ncc(-c2ccc(O)cc2)nc1Cc1ccccc1 | 7.7 |
COc1ccccc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)cc12 | 7.7 |
Clc1ccc(C2(c3ccc(-c4ncnc5nc[nH]c45)cc3)CC[NH2+]CC2)cc1 | 7.7 |
O=C(NO)C(Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2ccccc2c1 | 7.7 |
O=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1cccc(Br)c1 | 7.7 |
O=c1[nH]nc2cc(CO)c3ccc(-c4ccc[nH]4)cc3n12 | 7.7 |
O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 | 7.7 |
Cc1cccc(C)c1Nc1ncc(-c2ccccc2)[n+]2c[nH]cc12 | 7.7 |
CC(C)(C)CN(C(=O)CCC(=O)N1CCCC(C(=O)[O-])C1)c1ccc(Cl)cc1C(O)c1ccccc1Cl | 7.7 |
[NH3+]C(CCC(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)[O-] | 7.7 |
CSCC1OC(n2cnc3c2N=CNCC3O)C(O)C1O | 7.7 |
CC(C)(C)c1nc2c3c(c4cc(F)ccc4c2[nH]1)C(=O)N=CC3 | 7.7 |
CC(C)CC([NH3+])C(=O)[O-] | 7.7 |
CCOC(Cc1ccc(OCc2csc(-c3ccc(Cl)cc3)n2)cc1C)C(=O)[O-] | 7.7 |
Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(N)=O | 7.7 |
CC(C=CC1C(C)CCCC1(C)C)CC=CC(C)CCO | 7.7 |
Oc1cc(Cl)c(Cl)cc1O | 7.7 |
CN1C(=[NH2+])NC(c2ccc(OC(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)C1=O | 7.7 |
O=C([O-])c1cccc(-c2cnc(C(O)CCCCCCc3ccccc3)o2)n1 | 7.7 |
CN1C(=[NH2+])NC(c2ccncc2)(c2cccc(-c3cc(F)ccc3F)c2)C1=O | 7.7 |
O=C(NC1CCC(c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1 | 7.7 |
[NH3+]CCCCC(NC(=O)C(Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1 | 7.7 |
Cc1cc(C(=O)[O-])ccc1NC(=O)C(C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21 | 7.7 |
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