smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)N1CCC(C(=O)Nc2ccccc2C(=O)NCC(C)C)CC1 | {
"ESOL (logS)": -6.781468600000001,
"LogP": 2.2694,
"Molecular Weight": 345.44300000000015,
"QED": 0.8591518393142826
} | C19H27N3O3 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[1... |
CC1CCCN(S(=O)(=O)N2CCOC(C)(C)C2)C1 | {
"ESOL (logS)": -3.5122494000000004,
"LogP": 1.0739,
"Molecular Weight": 276.40200000000004,
"QED": 0.7579632593914563
} | C12H24N2O3S | ['CC1CCCN(S(=O)(=O)N2CCOC(C)(C)C2)C1'] | [] |
Clc1ccc(-c2cc(-c3ccc(Cl)o3)cc(-c3cccs3)n2)cc1 | {
"ESOL (logS)": -8.607768200000002,
"LogP": 7.043900000000003,
"Molecular Weight": 372.276,
"QED": 0.3852958439281975
} | C19H11Cl2NOS | ['[16*]c1ccc(Cl)cc1', '[14*]c1cc([16*])cc([14*])n1', '[14*]c1ccc(Cl)o1', '[14*]c1cccs1'] | [['[14*]c1cc([16*])cc([14*])n1', '[14*]c1cccs1', ['14', '14']], ['[14*]c1cc([16*])cc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']], ['[14*]c1ccc(Cl)o1', '[14*]c1cc([16*])cc([14*])n1', ['14', '16']]] |
O=C(NCC(F)(F)F)C1CCCN1c1nccc(C(F)(F)F)n1 | {
"ESOL (logS)": -5.2018075999999995,
"LogP": 2.1426999999999996,
"Molecular Weight": 342.243,
"QED": 0.8554642930407285
} | C12H12F6N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F', '[5*]N1CCCC1[13*]', '[14*]c1ccnc([14*])n1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1[13*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[8*]C(F)(F)F', '[14*]c1ccnc([14*])n1', ['8', '14']]] |
CCCNC(=O)NCc1ccnc(OCC(F)(F)F)c1 | {
"ESOL (logS)": -7.161989599999999,
"LogP": 2.2318999999999996,
"Molecular Weight": 291.27299999999997,
"QED": 0.8445359613110214
} | C12H16F3N3O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
COC(=O)c1ccc(CSc2ccc(NC(=O)C(C)C)nn2)o1 | {
"ESOL (logS)": -7.559477000000001,
"LogP": 2.743000000000001,
"Molecular Weight": 335.38500000000005,
"QED": 0.6404085851292611
} | C15H17N3O4S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ccc([14*])nn1', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ccc([14*... |
COc1cc(F)cc(-c2ccc(-n3c(=O)ccc4cc(S(=O)(=O)Nc5ncccn5)ccc43)c(OC)c2)c1 | {
"ESOL (logS)": -10.502852600000002,
"LogP": 4.4048000000000025,
"Molecular Weight": 532.5530000000002,
"QED": 0.33054372219898165
} | C27H21FN4O5S | ['[3*]OC', '[16*]c1cc([16*])cc(F)c1', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', '[5*]N[5*]', '[14*]c1ncccn1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])cc(F)c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']], ['[16*]c... |
CN(C)CCNC(=O)c1cc(NC(=O)CN2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1 | {
"ESOL (logS)": -11.801122800000002,
"LogP": 4.347600000000003,
"Molecular Weight": 509.05400000000026,
"QED": 0.3980208789044794
} | C27H33ClN6O2 | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c... |
CC(NC(=O)N(C)C1CCCCC1)c1ccncc1 | {
"ESOL (logS)": -5.446008800000001,
"LogP": 3.1167000000000016,
"Molecular Weight": 261.36899999999997,
"QED": 0.9082811039905069
} | C15H23N3O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[15*]C1CCCCC1', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[4*]C([8*])C', '[16*]c1ccncc1', ['8', '16']]] |
O=C(Nc1cc(N2CCOC2=O)ccc1F)C1CCc2ccccc21 | {
"ESOL (logS)": -6.080198800000002,
"LogP": 3.4508000000000028,
"Molecular Weight": 340.3540000000001,
"QED": 0.9309203500058323
} | C19H17FN2O3 | ['[1*]C(=O)C1CCc2ccccc21', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[10*]N1CCOC1=O'] | [['[1*]C(=O)C1CCc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[10*]N1CCOC1=O', '[16*]c1ccc(F)c([16*])c1', ['10', '16']]] |
O=C(CC1C(=O)NCCN1C(=O)Nc1ccccc1)Nc1cc(Cl)ccc1Cl | {
"ESOL (logS)": -7.1292958,
"LogP": 3.3545000000000007,
"Molecular Weight": 421.2840000000001,
"QED": 0.7074189750419755
} | C19H18Cl2N4O3 | ['[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCNC(=O)C1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl', ['5', '16']], ['[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['8', '13']]] |
Cn1c(=O)n(CC(=O)Nc2ccc3c(c2)CCO3)c2ccccc21 | {
"ESOL (logS)": -4.8743504,
"LogP": 1.913599999999999,
"Molecular Weight": 323.35200000000003,
"QED": 0.8006466289565204
} | C18H17N3O3 | ['[9*]n1c(=O)n(C)c2ccccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCO2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCO2', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)n(C)c2ccccc21', ['8', '9']]] |
CCN[C@H](CN[C@H](CN[C@H](CN[C@H](CN)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1 | {
"ESOL (logS)": -19.693843400000006,
"LogP": 3.5910000000000055,
"Molecular Weight": 641.8570000000002,
"QED": 0.07044221950929759
} | C38H51N5O4 | ['[4*]CC', '[5*]N[5*]', '[4*]C[C@@H]([4*])C[8*]', '[5*]N[5*]', '[4*]C[C@@H]([4*])C[8*]', '[5*]N[5*]', '[4*]C[C@@H]([4*])C[8*]', '[5*]N[5*]', '[4*][C@@H](C[8*])CN', '[16*]c1ccc(O)cc1', '[16*]c1ccc(O)cc1', '[16*]c1ccc(O)cc1', '[16*]c1ccc(O)cc1'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*... |
CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)N[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O.N.N | {
"ESOL (logS)": -18.158931000000006,
"LogP": 3.7434000000000043,
"Molecular Weight": 920.0950000000005,
"QED": 0.09485472104806908
} | C38H57N5O15S3 | ['[8*]CCCC', '[15*]C1([15*])CS(=O)(=O)c2ccc([16*])cc2[C@@H](c2cccc([16*])c2)[C@H]1O', '[8*]CC', '[5*]N(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1O', '[4*]C[8*]', '[3*]OS(=O)(=O)O', '[3*]OS(=O)(=O)O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', 'N', 'N'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OS(=O)(=O)O', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OS(=O)(=O)O', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1O', ['3', '15']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15... |
[N-]=[N+]=Nc1cc(CN2CCC(C=O)CC2)nc2ccccc12 | {
"ESOL (logS)": -6.627270200000001,
"LogP": 3.587500000000002,
"Molecular Weight": 295.346,
"QED": 0.3738512056003601
} | C16H17N5O | ['[14*]c1cc(N=[N+]=[N-])c2ccccc2n1', '[4*]C[8*]', '[5*]N1CCC(C=O)CC1'] | [['[4*]C[8*]', '[5*]N1CCC(C=O)CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(N=[N+]=[N-])c2ccccc2n1', ['8', '14']]] |
Cc1nnc(Nc2ccc3c(c2)ncn3C2CC2)c2ccccc12 | {
"ESOL (logS)": -6.370200600000001,
"LogP": 4.366420000000002,
"Molecular Weight": 315.38,
"QED": 0.6098474467792828
} | C19H17N5 | ['[14*]c1nnc(C)c2ccccc12', '[5*]N[5*]', '[9*]n1cnc2cc([16*])ccc21', '[15*]C1CC1'] | [['[5*]N[5*]', '[14*]c1nnc(C)c2ccccc12', ['5', '14']], ['[5*]N[5*]', '[9*]n1cnc2cc([16*])ccc21', ['5', '16']], ['[9*]n1cnc2cc([16*])ccc21', '[15*]C1CC1', ['9', '15']]] |
O=c1ccc2c(n1CC1CC1)CCN(Cc1ccccn1)CC2 | {
"ESOL (logS)": -5.8744436,
"LogP": 2.2541,
"Molecular Weight": 309.41300000000007,
"QED": 0.8692919267416154
} | C19H23N3O | ['[5*]N1CCc2ccc(=O)n([9*])c2CC1', '[8*]C[8*]', '[15*]C1CC1', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N1CCc2ccc(=O)n([9*])c2CC1', ['4', '5']], ['[8*]C[8*]', '[5*]N1CCc2ccc(=O)n([9*])c2CC1', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
FC(F)(F)c1ccccc1-c1cn(CC2=C(Cl)c3ccc(-c4cccs4)nc3CC2)nn1 | {
"ESOL (logS)": -9.612853600000005,
"LogP": 6.683700000000004,
"Molecular Weight": 472.9230000000002,
"QED": 0.33235634527230146
} | C23H16ClF3N4S | ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', '[9*]n1cc([14*])nn1', '[8*]CC1=C(Cl)c2ccc([14*])nc2CC1', '[14*]c1cccs1'] | [['[8*]CC1=C(Cl)c2ccc([14*])nc2CC1', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]CC1=C(Cl)c2ccc([14*])nc2CC1', '[14*]c1cccs1', ['14', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
COc1cccc(NC(=O)NC(CO)c2ccccc2)c1 | {
"ESOL (logS)": -6.525941200000001,
"LogP": 2.550300000000001,
"Molecular Weight": 286.331,
"QED": 0.7907710115822107
} | C16H18N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])CO', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C([8*])CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C([8*])CO', '[16*]c1ccccc1', ['8', '16']]] |
CCCS(=O)(=O)c1ccc(C(=O)CC(C)C)cc1 | {
"ESOL (logS)": -7.698376600000001,
"LogP": 3.0991000000000017,
"Molecular Weight": 268.378,
"QED": 0.7448682557992637
} | C14H20O3S | ['[16*]c1ccc(S(=O)(=O)CCC)cc1', '[6*]C(=O)CC(C)C'] | [['[6*]C(=O)CC(C)C', '[16*]c1ccc(S(=O)(=O)CCC)cc1', ['6', '16']]] |
O=C(Cc1ccc(NC(=O)c2cnc3ccccc3n2)cc1)NC1CC1 | {
"ESOL (logS)": -6.994634000000001,
"LogP": 2.7032000000000007,
"Molecular Weight": 346.3900000000001,
"QED": 0.7438830521176887
} | C20H18N4O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', ['6', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1COc2ccccc2O1 | {
"ESOL (logS)": -5.7817328,
"LogP": 1.4859999999999995,
"Molecular Weight": 404.4440000000001,
"QED": 0.8297988191713523
} | C19H20N2O6S | ['[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCOCC1', '[13*]C1COc2ccccc2O1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1COc2ccccc2O1', ['6', '13']]] |
O=C(Cc1cn2ccsc2n1)NCc1ccccc1F | {
"ESOL (logS)": -5.771971000000001,
"LogP": 2.3938000000000006,
"Molecular Weight": 289.335,
"QED": 0.8013811489456785
} | C14H12FN3OS | ['[1*]C(=O)C[8*]', '[14*]c1cn2ccsc2n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cn2ccsc2n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
C=C(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | {
"ESOL (logS)": -9.498921600000006,
"LogP": 6.205700000000008,
"Molecular Weight": 513.7630000000004,
"QED": 0.3903881836457019
} | C32H51NO4 | ['[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CCC3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CCC3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']]] |
CCn1nc(C)c(CN2CCOC3CCCCC32)c1C | {
"ESOL (logS)": -5.1937956000000005,
"LogP": 2.663240000000001,
"Molecular Weight": 277.412,
"QED": 0.8506810734592486
} | C16H27N3O | ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', '[4*]C[8*]', '[5*]N1CCOC2CCCCC21'] | [['[4*]C[8*]', '[5*]N1CCOC2CCCCC21', ['4', '5']], ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']]] |
O=C(COc1ccc2ccc(=O)oc2c1)N/N=C1\C(=O)N(Cc2ccc(Br)cc2)c2ccc(Br)cc21 | {
"ESOL (logS)": -10.609108200000001,
"LogP": 4.7641000000000036,
"Molecular Weight": 611.2460000000001,
"QED": 0.25047143002218386
} | C26H17Br2N3O5 | ['[4*]CC(=O)N/N=C1\\C(=O)N(C[8*])c2ccc(Br)cc21', '[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1', '[16*]c1ccc(Br)cc1'] | [['[3*]O[3*]', '[4*]CC(=O)N/N=C1\\C(=O)N(C[8*])c2ccc(Br)cc21', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1', ['3', '16']], ['[4*]CC(=O)N/N=C1\\C(=O)N(C[8*])c2ccc(Br)cc21', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
CC(OC(=O)C(C)Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 | {
"ESOL (logS)": -10.168729400000004,
"LogP": 3.198900000000002,
"Molecular Weight": 460.5520000000003,
"QED": 0.6072385477805651
} | C23H28N2O6S | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCCC1'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12... |
CC(C)(CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)CNc1cc(=O)c2ccccc2[nH]1 | {
"ESOL (logS)": -10.406705800000001,
"LogP": 4.814600000000002,
"Molecular Weight": 443.4690000000001,
"QED": 0.4588363809989935
} | C24H24F3N3O2 | ['[4*]CC(C)(C)C[4*]', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', '[8*]C(F)(F)F', '[5*]N[5*]', '[14*]c1cc(=O)c2ccccc2[nH]1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)(C)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)(C)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(=O)c2ccccc2[nH]1', ['5', '14']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[8*]C(F)(F)F', '[7*]=Cc1ccc([16*])cc1', ['8', '16']]] |
Nc1cn2nc(-c3ccc4c(c3)OCCO4)sc2n1 | {
"ESOL (logS)": -2.8937469999999994,
"LogP": 1.8112,
"Molecular Weight": 274.30499999999995,
"QED": 0.7321837653448925
} | C12H10N4O2S | ['[14*]c1nn2cc(N)nc2s1', '[16*]c1ccc2c(c1)OCCO2'] | [['[14*]c1nn2cc(N)nc2s1', '[16*]c1ccc2c(c1)OCCO2', ['14', '16']]] |
CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -13.353587000000005,
"LogP": 7.094700000000007,
"Molecular Weight": 567.7300000000001,
"QED": 0.22400457593392195
} | C35H41N3O4 | ['[8*]C(C)C', '[15*][C@]1(C)CCC[C@]2(C)c3ccc([16*])cc3CC[C@@H]12', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*][C@]1(C)CCC[C@]2(C)c3ccc([16*])cc3CC[C@@H]12', ['6', '15']], ['[8*]C(C)C', '[15*... |
N#Cc1ccc(C(N)c2nc3c(s2)CCC3)cc1 | {
"ESOL (logS)": -4.1806406,
"LogP": 2.5515800000000013,
"Molecular Weight": 255.34599999999995,
"QED": 0.8966163254492996
} | C14H13N3S | ['[16*]c1ccc(C#N)cc1', '[8*]C([8*])N', '[14*]c1nc2c(s1)CCC2'] | [['[8*]C([8*])N', '[14*]c1nc2c(s1)CCC2', ['8', '14']], ['[8*]C([8*])N', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
c1cc2nnnn2nc1NCC1CCCC1 | {
"ESOL (logS)": -3.657718799999999,
"LogP": 1.1213999999999997,
"Molecular Weight": 218.26399999999995,
"QED": 0.8357350091515559
} | C10H14N6 | ['[14*]c1ccc2nnnn2n1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2nnnn2n1', ['5', '14']], ['[4*]C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
CCC(c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2ccc(OC)cc2nc1O | {
"ESOL (logS)": -13.418103400000005,
"LogP": 4.7728000000000055,
"Molecular Weight": 498.5870000000003,
"QED": 0.2777775606109584
} | C28H30N6O3 | ['[4*]C([8*])CC', '[9*]n1nnnc1[14*]', '[8*]C[8*]', '[14*]c1ccco1', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccc2cc([16*])c(O)nc2c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2cc([16*])c(O)nc2c1', ['3', '16']], ['[4*]C([8*])CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C([8*])CC', '[9*]n1nnnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[14*... |
O=c1oc(C2(O)CCCCC2)cc2ccc(/C=C/c3ccc(F)cc3)cc12 | {
"ESOL (logS)": -7.365525200000002,
"LogP": 5.254200000000004,
"Molecular Weight": 364.41600000000005,
"QED": 0.6455485899277329
} | C23H21FO3 | ['[7*]=Cc1ccc2cc([14*])oc(=O)c2c1', '[15*]C1(O)CCCCC1', '[7*]=Cc1ccc(F)cc1'] | [['[7*]=Cc1ccc2cc([14*])oc(=O)c2c1', '[7*]=Cc1ccc(F)cc1', ['7', '7']], ['[7*]=Cc1ccc2cc([14*])oc(=O)c2c1', '[15*]C1(O)CCCCC1', ['14', '15']]] |
Cc1noc(C)c1CSCC(=O)Nc1nc2c(F)cc(F)cc2s1 | {
"ESOL (logS)": -7.920672800000002,
"LogP": 4.051240000000002,
"Molecular Weight": 369.41800000000006,
"QED": 0.7347640875761662
} | C15H13F2N3O2S2 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nc2c(F)cc(F)cc2s1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc2c(F)cc(F)cc2s1', ['5', '14']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
Cc1cccc(C)c1NC(=O)c1nnn(-c2ccccc2F)c1C | {
"ESOL (logS)": -5.998920600000001,
"LogP": 3.583960000000002,
"Molecular Weight": 324.3590000000001,
"QED": 0.8008260713005038
} | C18H17FN4O | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nnc([14*])c1C', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1C', ['6', '14']], ['[9*]n1nnc([14*])c1C', '[16*]c1ccccc1F', ['9', '16']]] |
CCNc1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-] | {
"ESOL (logS)": -5.6429938,
"LogP": 1.2768999999999997,
"Molecular Weight": 273.314,
"QED": 0.6440075017135771
} | C10H15N3O4S | ['[4*]CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N(C)C'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O)[O-])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']]] |
NC(=O)C1CCN(C(=O)c2cc(-c3ccc(F)cc3)[nH]n2)CC1 | {
"ESOL (logS)": -4.6698622,
"LogP": 1.5532999999999997,
"Molecular Weight": 316.33600000000007,
"QED": 0.8996677666539484
} | C16H17FN4O2 | ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
O=C(Cc1c(F)cccc1F)Nc1cccc(-n2cnnc2)c1 | {
"ESOL (logS)": -6.13645,
"LogP": 2.7267,
"Molecular Weight": 314.295,
"QED": 0.8053049255796653
} | C16H12F2N4O | ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1cnnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']], ['[9*]n1cnnc1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CC(C)[C@@H](C(=O)N1CCCC1)N1C(=O)c2ccccc2C1=O | {
"ESOL (logS)": -4.9398676,
"LogP": 1.9296,
"Molecular Weight": 300.35800000000006,
"QED": 0.8014952238908654
} | C17H20N2O3 | ['[1*]C(=O)[C@@H]([8*])C(C)C', '[5*]N1CCCC1', '[10*]N1C(=O)c2ccccc2C1=O'] | [['[1*]C(=O)[C@@H]([8*])C(C)C', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)[C@@H]([8*])C(C)C', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']]] |
CC(C)c1nccn1C1CCCN(C(=O)CCCc2ccccn2)C1 | {
"ESOL (logS)": -8.3872972,
"LogP": 3.587900000000003,
"Molecular Weight": 340.471,
"QED": 0.8073461613421904
} | C20H28N4O | ['[8*]C(C)C', '[9*]n1ccnc1[14*]', '[5*]N1CCCC([15*])C1', '[1*]C(=O)CCC[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[8*]C(C)C', '[9*]n1ccnc1[14*]', ['8', '14']], ['[1*]C(=O)CCC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[9*]n1ccnc1[14*]', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
CCCCCCCCCC1(Cc2ccc(OC)cc2)C(=O)NC(=O)NC1=O | {
"ESOL (logS)": -12.256186200000002,
"LogP": 3.7308000000000012,
"Molecular Weight": 374.4810000000001,
"QED": 0.4564918288783075
} | C21H30N2O4 | ['[8*]CCCCCCCCC', '[15*]C1([15*])C(=O)NC(=O)NC1=O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CCCCCCCCC', '[15*]C1([15*])C(=O)NC(=O)NC1=O', ['8', '15']], ['[8*]C[8*]', '[15*]C1([15*])C(=O)NC(=O)NC1=O', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Nn1c(Cc2ccc(F)c(F)c2)nnc1SCC(=O)[O-] | {
"ESOL (logS)": -4.680375400000001,
"LogP": -0.29710000000000014,
"Molecular Weight": 299.28200000000004,
"QED": 0.6013682902994115
} | C11H9F2N4O2S- | ['[14*]c1nnc([14*])n1N', '[8*]C[8*]', '[16*]c1ccc(F)c(F)c1', '[11*]S[11*]', '[4*]CC(=O)[O-]'] | [['[4*]CC(=O)[O-]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[14*]c1nnc([14*])n1N', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']]] |
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O.O | {
"ESOL (logS)": -7.7149312000000005,
"LogP": 1.7401999999999993,
"Molecular Weight": 483.6460000000003,
"QED": 0.38692926463301563
} | C26H45NO7 | ['[1*]C(=O)CC[C@H]([8*])C', '[5*]N[5*]', '[4*]CC(=O)O', '[15*][C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C', 'O'] | [['[1*]C(=O)CC[C@H]([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[C@H]([8*])C', '[15*][C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C', ['8', '15']]] |
COc1cccc2c1C1=C(CCC(C)(C)O1)C(=O)C2=O | {
"ESOL (logS)": -3.743501,
"LogP": 2.760700000000001,
"Molecular Weight": 272.29999999999995,
"QED": 0.7375819049916408
} | C16H16O4 | ['[3*]OC', '[16*]c1cccc2c1C1=C(CCC(C)(C)O1)C(=O)C2=O'] | [['[3*]OC', '[16*]c1cccc2c1C1=C(CCC(C)(C)O1)C(=O)C2=O', ['3', '16']]] |
CCc1ccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)cc1 | {
"ESOL (logS)": -5.6318307999999995,
"LogP": 1.8590999999999998,
"Molecular Weight": 310.41900000000004,
"QED": 0.9228314836373444
} | C15H22N2O3S | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cc(C(=O)/C=C/c2ccncc2)cc(OC)c1OC | {
"ESOL (logS)": -7.698026200000001,
"LogP": 3.0035000000000016,
"Molecular Weight": 299.3260000000001,
"QED": 0.605979243629348
} | C17H17NO4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccncc1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccncc1', ['7', '7']]] |
CCS(=O)(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1 | {
"ESOL (logS)": -6.0131698,
"LogP": 2.4644000000000004,
"Molecular Weight": 310.41900000000004,
"QED": 0.928721691723202
} | C15H22N2O3S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 | {
"ESOL (logS)": -9.408758000000002,
"LogP": 3.450300000000002,
"Molecular Weight": 410.4950000000001,
"QED": 0.6473411489512246
} | C22H22N2O4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]... |
Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OC(CNC(=O)c3ccccc3)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].[Na+] | {
"ESOL (logS)": -2.0127629999999934,
"LogP": -12.37190000000001,
"Molecular Weight": 616.3000000000001,
"QED": 0.14276559524964966
} | C18H21N4Na3O12P2 | ['[9*]n1ccc(N)nc1=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[4*]C[8*]', '[3*]OP(=O)([O-])O[3*]', '[4*]CC([4*])P(=O)([O-])[O-]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[Na+]', '[Na+]', '[Na+]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)([O-])O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)([O-])O[3*]', '[4*]CC([4*])P(=O)([O-])[O-]', ['3', '4']], ['[4*]CC([4*])P(=O)([O-])[O-]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]... |
CC(C(=O)NCCC(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21 | {
"ESOL (logS)": -7.908226000000002,
"LogP": 3.192000000000001,
"Molecular Weight": 433.4300000000001,
"QED": 0.711304060365841
} | C22H22F3N3O3 | ['[1*]C(=O)C(C)C([1*])=O', '[5*]N[5*]', '[4*]CCC(F)(F)F', '[5*]NC1C(=O)N(C)c2ccccc2-c2ccccc21'] | [['[1*]C(=O)C(C)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)C([1*])=O', '[5*]NC1C(=O)N(C)c2ccccc2-c2ccccc21', ['1', '5']], ['[4*]CCC(F)(F)F', '[5*]N[5*]', ['4', '5']]] |
Nc1ccccc1NS(=O)(=O)c1cccc(Br)c1 | {
"ESOL (logS)": -5.5428816,
"LogP": 2.8321000000000005,
"Molecular Weight": 327.203,
"QED": 0.8516809648136962
} | C12H11BrN2O2S | ['[16*]c1ccccc1N', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(Br)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(Br)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1N', ['5', '16']]] |
CCOC(=O)c1c(C)oc2ncnc(N3CCC(C)CC3)c12 | {
"ESOL (logS)": -5.3997030000000015,
"LogP": 2.9442200000000014,
"Molecular Weight": 303.3620000000001,
"QED": 0.812049741498279
} | C16H21N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ncnc2oc(C)c([16*])c12', '[5*]N1CCC(C)CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCC(C)CC1', '[14*]c1ncnc2oc(C)c([16*])c12', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncnc2oc(C)c([16*])c12', ['6', '16']]] |
NC(=O)NCCCCC(=O)Oc1ccc(F)cc1 | {
"ESOL (logS)": -6.515329199999999,
"LogP": 1.5696999999999997,
"Molecular Weight": 254.261,
"QED": 0.45902813487089567
} | C12H15FN2O3 | ['[1*]C(N)=O', '[5*]N[5*]', '[1*]C(=O)CCCC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CCCC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[1*]C(=O)CCCC[4*]', '[5*]N[5*]', ['4', '5']]] |
Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1 | {
"ESOL (logS)": -6.7482918000000005,
"LogP": 2.8108000000000004,
"Molecular Weight": 306.369,
"QED": 0.7565774326676172
} | C18H18N4O | ['[16*]c1cnc(N)nc1N', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[16*]c1cnc(N)nc1N', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nnc(SCc2ccc(C#CCO)cc2F)o1 | {
"ESOL (logS)": -4.7460382,
"LogP": 2.15322,
"Molecular Weight": 278.30800000000005,
"QED": 0.688372344120702
} | C13H11FN2O2S | ['[14*]c1nnc(C)o1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(C#CCO)cc1F'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(C#CCO)cc1F', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc(C)o1', ['11', '14']]] |
CC(=O)N1CCC(=NNc2ncc(C(F)(F)F)cc2Cl)CC1 | {
"ESOL (logS)": -5.058639800000002,
"LogP": 3.1640000000000015,
"Molecular Weight": 334.72900000000004,
"QED": 0.8451621790498881
} | C13H14ClF3N4O | ['[1*]C(C)=O', '[5*]N1CCC(=NNc2ncc([16*])cc2Cl)CC1', '[8*]C(F)(F)F'] | [['[1*]C(C)=O', '[5*]N1CCC(=NNc2ncc([16*])cc2Cl)CC1', ['1', '5']], ['[8*]C(F)(F)F', '[5*]N1CCC(=NNc2ncc([16*])cc2Cl)CC1', ['8', '16']]] |
Cc1cc(O)nc(S/C=C/c2ccccc2)n1 | {
"ESOL (logS)": -5.294558400000001,
"LogP": 3.2536200000000015,
"Molecular Weight": 244.31900000000005,
"QED": 0.6646768543034539
} | C13H12N2OS | ['[14*]c1nc(C)cc(O)n1', '[11*]S/C=C/c1ccccc1'] | [['[11*]S/C=C/c1ccccc1', '[14*]c1nc(C)cc(O)n1', ['11', '14']]] |
CCc1ccc(-n2cnc3c(sc4nccc(N(C)CC)c43)c2=O)cc1 | {
"ESOL (logS)": -7.192495800000003,
"LogP": 4.013900000000003,
"Molecular Weight": 364.47400000000016,
"QED": 0.5488751511718827
} | C20H20N4OS | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[9*]n1cnc2c(sc3nccc([16*])c32)c1=O', '[5*]N([5*])C', '[4*]CC'] | [['[4*]CC', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[9*]n1cnc2c(sc3nccc([16*])c32)c1=O', ['5', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cnc2c(sc3nccc([16*])c32)c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COc1ccc(NC(=S)N2CCCC(c3nc4cc(C)ccc4[nH]3)C2)cc1 | {
"ESOL (logS)": -6.896687000000003,
"LogP": 4.456320000000003,
"Molecular Weight": 380.51700000000005,
"QED": 0.6573833612388161
} | C21H24N4OS | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]NC(=S)N1CCCC([15*])C1', '[14*]c1nc2cc(C)ccc2[nH]1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]NC(=S)N1CCCC([15*])C1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1nc2cc(C)ccc2[nH]1', '[5*]NC(=S)N1CCCC([15*])C1', ['14', '15']]] |
COc1cccc(C(=O)N(C)Cc2ccsc2)c1F | {
"ESOL (logS)": -6.329723200000001,
"LogP": 3.168000000000002,
"Molecular Weight": 279.33599999999996,
"QED": 0.860030064528201
} | C14H14FNO2S | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CCn1c([C@H]2CC(=O)Nc3c2cnn3Cc2cccnc2)nc2ccccc21 | {
"ESOL (logS)": -6.644241400000001,
"LogP": 3.1701000000000015,
"Molecular Weight": 372.4320000000001,
"QED": 0.5968383764939758
} | C21H20N6O | ['[8*]CC', '[9*]n1ncc2c1NC(=O)C[C@@H]2c1nc2ccccc2n1[9*]', '[8*]C[8*]', '[16*]c1cccnc1'] | [['[8*]CC', '[9*]n1ncc2c1NC(=O)C[C@@H]2c1nc2ccccc2n1[9*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1ncc2c1NC(=O)C[C@@H]2c1nc2ccccc2n1[9*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CCOC1CC(NC(=O)NCc2nnc3n2CCC3)C1OC | {
"ESOL (logS)": -5.8061110000000005,
"LogP": 0.21590000000000065,
"Molecular Weight": 309.37000000000006,
"QED": 0.7841328905148441
} | C14H23N5O3 | ['[4*]CC', '[3*]O[3*]', '[15*]C1CC([15*])C1[15*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CCC2', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[15*]C1CC([15*])C1[15*]', ['3', '15']], ['[3*]OC', '[15*]C1CC([15*])C1[15*]', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC([15*])C1[15*]', ['5', ... |
CC(C)(C)NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C2CCC2)nc1 | {
"ESOL (logS)": -9.896358000000003,
"LogP": 4.978180000000004,
"Molecular Weight": 474.5330000000002,
"QED": 0.5435924231084015
} | C23H24F2N4O3S | ['[4*]C(C)(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([14*])nc1', '[9*]n1c([14*])c(C#N)c2ccc([16*])cc21', '[3*]OC(F)F', '[15*]C1CCC1'] | [['[3*]OC(F)F', '[9*]n1c([14*])c(C#N)c2ccc([16*])cc21', ['3', '16']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '12']], ['[9*]n1c([14*])c(C#N)c2ccc([16*])cc21', '[15*]C1CCC1', ['9', '15']], ['[12*]S(=O)(=O)c1ccc([14*])nc1', '[9*]n1c([14*])c(C#N)c2ccc([16*])cc21', ['... |
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccc4c(c3)OCO4)c(OC)c1)N[C@@]2(CC(C)C)C(=O)OC.O=C(O)C(F)(F)F | {
"ESOL (logS)": -10.641001600000005,
"LogP": 3.9475000000000025,
"Molecular Weight": 622.5930000000005,
"QED": 0.34464345522427003
} | C30H33F3N2O9 | ['[8*]CC', '[10*]N1C(=O)[C@H]2[C@@H]([13*])NC([13*])([13*])[C@H]2C1=O', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc2c(c1)OCO2', '[3*]OC', '[8*]CC(C)C', '[1*]C([6*])=O', '[3*]OC', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[10*]N1C(=O)[C@H]2[C@@H]([13*])NC([13*])([13*])[C@H]2C1=O', ['6', '13']], ['[8*]CC', '[10*]N1C(=O)[C@H]2[C@@H]([13*])NC([13*])([13*])[C@H]2C1=O', ['8', '10']], ['[8*]CC(C)C', '[10*]N1C(=O)[C@H]2[C@@H]([1... |
COc1cc2c(ccc3c4c(=O)oc5cc(O)c(OC)cc5c4n(CCN(C)C)c23)cc1O | {
"ESOL (logS)": -8.208328000000005,
"LogP": 4.044100000000004,
"Molecular Weight": 448.47500000000025,
"QED": 0.3917033462190362
} | C25H24N2O6 | ['[3*]OC', '[9*]n1c2c3cc([16*])c(O)cc3ccc2c2c(=O)oc3cc(O)c([16*])cc3c21', '[3*]OC', '[4*]CC[8*]', '[5*]N(C)C'] | [['[3*]OC', '[9*]n1c2c3cc([16*])c(O)cc3ccc2c2c(=O)oc3cc(O)c([16*])cc3c21', ['3', '16']], ['[3*]OC', '[9*]n1c2c3cc([16*])c(O)cc3ccc2c2c(=O)oc3cc(O)c([16*])cc3c21', ['3', '16']], ['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[8*]', '[9*]n1c2c3cc([16*])c(O)cc3ccc2c2c(=O)oc3cc(O)c([16*])cc3c21', ['8', '9']]] |
CC(C(=O)Nc1cc(Cl)ccc1Cl)n1cc(CO)nn1 | {
"ESOL (logS)": -5.726439000000001,
"LogP": 2.2769,
"Molecular Weight": 315.1600000000001,
"QED": 0.9069028270329681
} | C12H12Cl2N4O2 | ['[1*]C(=O)C([8*])C', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl', '[9*]n1cc([14*])nn1', '[8*]CO'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl', ['5', '16']], ['[1*]C(=O)C([8*])C', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]CO', '[9*]n1cc([14*])nn1', ['8', '14']]] |
CCc1ccc(-c2cncc(C(=O)NC3CC3)c2)cc1 | {
"ESOL (logS)": -6.271348800000001,
"LogP": 3.2032000000000016,
"Molecular Weight": 266.344,
"QED": 0.9229694338834482
} | C17H18N2O | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[16*]c1cncc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cncc([16*])c1', ['16', '16']]] |
O=C(COc1coc(CO)cc1=O)NC1CCCC1 | {
"ESOL (logS)": -5.094053199999999,
"LogP": 0.5696999999999994,
"Molecular Weight": 267.281,
"QED": 0.8138258355656173
} | C13H17NO5 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1cc(=O)c([16*])co1', '[8*]CO', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c([16*])co1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[8*]CO', '[14*]c1cc(=O)c([16*])co1', ['8', '14']]] |
CC(CCC1CCCC1)NS(=O)(=O)c1cnn(C)c1 | {
"ESOL (logS)": -7.015659599999999,
"LogP": 2.0573,
"Molecular Weight": 285.413,
"QED": 0.8698206236294285
} | C13H23N3O2S | ['[4*]C(C)CC[8*]', '[15*]C1CCCC1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cnn(C)c1'] | [['[4*]C(C)CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnn(C)c1', ['5', '12']], ['[4*]C(C)CC[8*]', '[15*]C1CCCC1', ['8', '15']]] |
Cc1nonc1CC(=O)N1CCCC1c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -4.955466599999999,
"LogP": 2.16052,
"Molecular Weight": 311.34499999999997,
"QED": 0.8005182601462416
} | C16H17N5O2 | ['[14*]c1nonc1C', '[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1nonc1C', ['8', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1nc2ccccc2[nH]1', ['13', '14']]] |
O=C(NCc1ccccc1)NCc1ccc(Cn2ccnc2)cc1 | {
"ESOL (logS)": -7.782859200000001,
"LogP": 2.9308000000000014,
"Molecular Weight": 320.396,
"QED": 0.7334776340754069
} | C19H20N4O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]'... |
Cc1ccccc1-c1cn(C2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)nn1 | {
"ESOL (logS)": -9.5084326,
"LogP": 3.3481200000000015,
"Molecular Weight": 479.53500000000014,
"QED": 0.4377303079125969
} | C25H27F2N7O | ['[16*]c1ccccc1C', '[9*]n1cc([14*])nn1', '[5*]N1CCC([15*])CC1', '[4*]CC([8*])(O)C[8*]', '[9*]n1cncn1', '[16*]c1ccc(F)cc1F'] | [['[4*]CC([8*])(O)C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC([8*])(O)C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]CC([8*])(O)C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']], ['[9*]n1cc([14*])nn1', '[5*]N1CCC([15*])CC1', ['9', '15']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1C', ['14', '16']]] |
O=C(Nc1ccncc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 | {
"ESOL (logS)": -6.766273200000002,
"LogP": 3.085300000000002,
"Molecular Weight": 379.44100000000014,
"QED": 0.7554847738437588
} | C20H17N3O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCc2ccccc21', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
O=C1c2cccnc2CN1CCCCc1ccccn1 | {
"ESOL (logS)": -6.5462974,
"LogP": 2.4553000000000003,
"Molecular Weight": 267.33199999999994,
"QED": 0.7817008225993176
} | C16H17N3O | ['[10*]N1Cc2ncccc2C1=O', '[8*]CCCC[8*]', '[14*]c1ccccn1'] | [['[8*]CCCC[8*]', '[10*]N1Cc2ncccc2C1=O', ['8', '10']], ['[8*]CCCC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
COc1ncccc1CNC(=O)N1CC2CCC1C2 | {
"ESOL (logS)": -4.540198,
"LogP": 1.7841,
"Molecular Weight": 261.325,
"QED": 0.9020860262220272
} | C14H19N3O2 | ['[3*]OC', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC2CCC1C2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC2CCC1C2', ['1', '5']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']]] |
CCc1nnc(NC(=O)c2csc(-c3ccc(C)cc3)n2)s1 | {
"ESOL (logS)": -6.771089200000001,
"LogP": 3.784720000000002,
"Molecular Weight": 330.438,
"QED": 0.7901693214927231
} | C15H14N4OS2 | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
COCC1CCN(C(=O)CCc2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)CC1 | {
"ESOL (logS)": -9.807887400000002,
"LogP": 4.010600000000003,
"Molecular Weight": 417.93700000000024,
"QED": 0.6803305074230924
} | C22H28ClN3O3 | ['[3*]OC', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)CC[8*]', '[14*]c1nnc([14*])o1', '[15*]C1([15*])CCC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)CC[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[14*]c1nnc([14*])o1', '[15*]C1([15*])CCC1', ['14', '15']], ['[15*]C1([15*])CCC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]... |
CC(NC(=O)CCC(=O)NCc1cccs1)c1ccccc1 | {
"ESOL (logS)": -8.5556382,
"LogP": 3.0219000000000014,
"Molecular Weight": 316.426,
"QED": 0.8247150039343604
} | C17H20N2O2S | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
CSc1cccc(NC(=O)Nc2c(C)nn(Cc3cccc(C)c3)c2C)c1 | {
"ESOL (logS)": -8.793418200000003,
"LogP": 5.222560000000004,
"Molecular Weight": 380.5170000000001,
"QED": 0.5965081279327339
} | C21H24N4OS | ['[11*]SC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1nc(C)c([16*])c1C', '[8*]C[8*]', '[16*]c1cccc(C)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[9*]n1nc(C)c([16*])c1C', ['5', '16']], ['[8*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[11*]SC', '[16*]c1cccc... |
Cc1ccc(F)cc1NC(=O)c1cccc(-n2cnnn2)c1 | {
"ESOL (logS)": -4.995352199999999,
"LogP": 2.362119999999999,
"Molecular Weight": 297.293,
"QED": 0.8051889055286525
} | C15H12FN5O | ['[16*]c1cc(F)ccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1cnnn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CCSc1ccc([C@@H](C)NCc2sc(C)nc2C)cc1 | {
"ESOL (logS)": -8.825626200000002,
"LogP": 4.722740000000004,
"Molecular Weight": 306.5,
"QED": 0.7814859551135389
} | C16H22N2S2 | ['[4*]CC', '[11*]S[11*]', '[16*]c1ccc([16*])cc1', '[4*][C@@H]([8*])C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1sc(C)nc1C'] | [['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1sc(C)nc1C', ['8', '14']], ['[4*][C@@H]([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)cc1 | {
"ESOL (logS)": -10.310586,
"LogP": 4.288720000000002,
"Molecular Weight": 351.4020000000001,
"QED": 0.6553270189534791
} | C21H21NO4 | ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]CCC(=O)O'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[8*]CCC(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1', ['14', '16']]] |
Cn1c(C(C)(C)C)nc2cc(NC(=O)C3CC3)ccc21 | {
"ESOL (logS)": -4.766615800000001,
"LogP": 3.2193000000000014,
"Molecular Weight": 271.364,
"QED": 0.9112679406409203
} | C16H21N3O | ['[14*]c1nc2cc([16*])ccc2n1C', '[8*]C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2n1C', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[8*]C(C)(C)C', '[14*]c1nc2cc([16*])ccc2n1C', ['8', '14']]] |
CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)c(F)c1)C2 | {
"ESOL (logS)": -10.190522000000001,
"LogP": 4.563800000000002,
"Molecular Weight": 423.4400000000002,
"QED": 0.6027983829221809
} | C24H22FNO5 | ['[4*]CC', '[3*]O[3*]', '[10*]N1Cc2c(c([16*])c3ccccc3c2[16*])C1=O', '[3*]O[3*]', '[4*]CC', '[16*]c1ccc([16*])c(F)c1', '[8*]CC(=O)O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[10*]N1Cc2c(c([16*])c3ccccc3c2[16*])C1=O', ['3', '16']], ['[3*]O[3*]', '[10*]N1Cc2c(c([16*])c3ccccc3c2[16*])C1=O', ['3', '16']], ['[8*]CC(=O)O', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[10*]N1Cc2c(c([16*])c3ccccc3c2[16*])C1=O',... |
C[n+]1cccc2cc(NC(=O)c3ccc(C(=O)Nc4ccc5c(ccc[n+]5C)c4)cc3)ccc21 | {
"ESOL (logS)": -7.929219200000003,
"LogP": 4.146600000000003,
"Molecular Weight": 448.5260000000001,
"QED": 0.4059127241657722
} | C28H24N4O2+2 | ['[16*]c1ccc2c(ccc[n+]2C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(ccc[n+]2C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(ccc[n+]2C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(ccc[n+]2C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)N1CCCCCCC1 | {
"ESOL (logS)": -6.672324200000004,
"LogP": 4.085120000000003,
"Molecular Weight": 371.4030000000003,
"QED": 0.8408629311603742
} | C18H24F3N3O2 | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCCCCC1', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']]] |
O=C(OCc1csc(-c2cccs2)n1)c1ccc2nncn2c1 | {
"ESOL (logS)": -6.455830000000001,
"LogP": 3.271300000000002,
"Molecular Weight": 342.40500000000003,
"QED": 0.5324452026716165
} | C15H10N4O2S2 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[14*]c1cccs1', '[16*]c1ccc2nncn2c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc2nncn2c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2)o1 | {
"ESOL (logS)": -6.960696800000002,
"LogP": 4.170500000000003,
"Molecular Weight": 409.2390000000001,
"QED": 0.5219110976752597
} | C20H13BrN2O3 | ['[7*]=C1C(=O)NN([10*])C1=O', '[16*]c1ccc(Br)cc1', '[7*]=Cc1ccc([14*])o1', '[16*]c1ccccc1'] | [['[7*]=C1C(=O)NN([10*])C1=O', '[7*]=Cc1ccc([14*])o1', ['7', '7']], ['[7*]=C1C(=O)NN([10*])C1=O', '[16*]c1ccc(Br)cc1', ['10', '16']], ['[7*]=Cc1ccc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
Oc1ccc2cc3c(cc2c1)C(c1cncc(F)c1)NCC3 | {
"ESOL (logS)": -4.163037800000002,
"LogP": 3.314600000000002,
"Molecular Weight": 294.32900000000006,
"QED": 0.7234845157378619
} | C18H15FN2O | ['Oc1ccc2cc3c(cc2c1)C(c1cncc(F)c1)NCC3'] | [] |
CC(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)CC1CCCO1 | {
"ESOL (logS)": -5.974519600000001,
"LogP": 2.36402,
"Molecular Weight": 314.3850000000001,
"QED": 0.9421351768718516
} | C18H22N2O3 | ['[1*]C(C)=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cc2cc(C)ccc2[nH]c1=O', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[16*]c1cc2cc(C)ccc2[nH]c1=O', ['8', '16']]] |
N#C/C(=C\c1ccccc1)c1ccccn1 | {
"ESOL (logS)": -4.448579000000001,
"LogP": 3.145780000000002,
"Molecular Weight": 206.248,
"QED": 0.7075631405822921
} | C14H10N2 | ['[7*]=C(C#N)c1ccccn1', '[7*]=Cc1ccccc1'] | [['[7*]=C(C#N)c1ccccn1', '[7*]=Cc1ccccc1', ['7', '7']]] |
COc1cccc2cc(C(=O)N3CCOCC3)c(=O)oc12 | {
"ESOL (logS)": -3.5861993999999995,
"LogP": 1.274,
"Molecular Weight": 289.287,
"QED": 0.7788275283700072
} | C15H15NO5 | ['[3*]OC', '[16*]c1cc2cccc([16*])c2oc1=O', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]OC', '[16*]c1cc2cccc([16*])c2oc1=O', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc2cccc([16*])c2oc1=O', ['6', '16']]] |
Cc1cccc2c(Oc3ccc(/C=C/C(=O)/C=C/c4ccc(Cl)cc4Cl)cc3)ncnc12 | {
"ESOL (logS)": -11.496160200000002,
"LogP": 7.333020000000004,
"Molecular Weight": 461.3480000000001,
"QED": 0.28219583377253643
} | C26H18Cl2N2O2 | ['[14*]c1ncnc2c(C)cccc12', '[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=CC(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1Cl'] | [['[3*]O[3*]', '[14*]c1ncnc2c(C)cccc12', ['3', '14']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=CC(=O)C=[7*]', ['7', '7']], ['[7*]=CC(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1Cl', ['7', '7']]] |
C/N=C/c1sc2ccccc2c1O | {
"ESOL (logS)": -3.1748090000000007,
"LogP": 2.655600000000001,
"Molecular Weight": 191.255,
"QED": 0.6904318174330086
} | C10H9NOS | ['C/N=C/c1sc2ccccc2c1O'] | [] |
CCc1nnsc1C(=O)NCC1CN(CC(C)C)CCO1 | {
"ESOL (logS)": -6.5029948,
"LogP": 1.1870999999999998,
"Molecular Weight": 312.4390000000001,
"QED": 0.8543823046401492
} | C14H24N4O2S | ['[8*]CC', '[14*]c1nnsc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[4*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nnsc1[14*]', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[8*]CC', '[14*]c1nnsc1[14*]', ['8', '14']]] |
O=C(NCC(O)CO)c1ccc(N(CCCl)CCCl)c([N+](=O)[O-])c1[N+](=O)[O-] | {
"ESOL (logS)": -10.438495000000003,
"LogP": 0.8699999999999999,
"Molecular Weight": 425.22500000000025,
"QED": 0.2675691614464219
} | C14H18Cl2N4O7 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(O)CO', '[16*]c1ccc([16*])c([N+](=O)[O-])c1[N+](=O)[O-]', '[5*]N([5*])[5*]', '[4*]CCCl', '[4*]CCCl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(O)CO', '[5*]N[5*]', ['4', '5']], ['[4*]CCCl', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCl', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1[N+](=O)[O-]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1[N+](=... |
COc1cc(N)cc(C(=O)N(C)C(C)(C)C)c1OC | {
"ESOL (logS)": -4.7399092000000005,
"LogP": 2.1565000000000003,
"Molecular Weight": 266.341,
"QED": 0.8513985348186844
} | C14H22N2O3 | ['[3*]OC', '[16*]c1cc(N)cc([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C(C)(C)C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1cc(N)cc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc(N)cc([16*])c1[16*]', ['3', '16']], ['[4*]C(C)(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(N)cc([16*])c1[16*]', ['6', '16']]] |
O=C(NCc1cc(-c2cccs2)on1)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.731103000000001,
"LogP": 3.6113000000000017,
"Molecular Weight": 320.32000000000005,
"QED": 0.7987440523188626
} | C15H10F2N2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[14*]c1cccs1', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[14*]c1cccs1', ['14', '14']]] |
CNC(=O)[C@H](Cc1ccccc1)n1nnc(-c2ccccc2)c1C#Cc1ccccc1 | {
"ESOL (logS)": -8.171292800000003,
"LogP": 3.8747000000000034,
"Molecular Weight": 406.48900000000015,
"QED": 0.5119688148762103
} | C26H22N4O | ['[5*]NC', '[1*]C(=O)[C@@H]([8*])C[8*]', '[16*]c1ccccc1', '[9*]n1nnc([14*])c1C#Cc1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([8*])C[8*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)[C@@H]([8*])C[8*]', '[9*]n1nnc([14*])c1C#Cc1ccccc1', ['8', '9']], ['[1*]C(=O)[C@@H]([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nnc([14*])c1C#Cc1ccccc1', '[16*]c1ccccc1', ['14', '16']]] |
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