smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1cc(C(=O)NCc2cccs2)cc(OC)c1OC | {
"ESOL (logS)": -7.493157200000001,
"LogP": 2.703900000000001,
"Molecular Weight": 307.3710000000001,
"QED": 0.8912667545835995
} | C15H17NO4S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([... |
Cc1n[nH]c(C)c1C(C)CC(=O)N1CCc2cc(F)ccc2C1 | {
"ESOL (logS)": -5.861238600000002,
"LogP": 3.2441400000000025,
"Molecular Weight": 315.392,
"QED": 0.9450176627245909
} | C18H22FN3O | ['[16*]c1c(C)n[nH]c1C', '[1*]C(=O)CC([8*])C', '[5*]N1CCc2cc(F)ccc2C1'] | [['[1*]C(=O)CC([8*])C', '[5*]N1CCc2cc(F)ccc2C1', ['1', '5']], ['[1*]C(=O)CC([8*])C', '[16*]c1c(C)n[nH]c1C', ['8', '16']]] |
C[C@@H](N1CCc2cc(Br)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F | {
"ESOL (logS)": -8.328388000000004,
"LogP": 3.7149000000000028,
"Molecular Weight": 469.35500000000013,
"QED": 0.6193637281820856
} | C19H19BrF2N4OS | ['[4*][C@H](C)[C@]([8*])(O)C[8*]', '[5*]N1CCc2cc(Br)sc2C1', '[9*]n1cncn1', '[16*]c1ccc(F)cc1F'] | [['[4*][C@H](C)[C@]([8*])(O)C[8*]', '[5*]N1CCc2cc(Br)sc2C1', ['4', '5']], ['[4*][C@H](C)[C@]([8*])(O)C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*][C@H](C)[C@]([8*])(O)C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
CCc1onc(C)c1NC(=O)N1CCc2ccccc2C1 | {
"ESOL (logS)": -4.800592000000002,
"LogP": 3.135620000000002,
"Molecular Weight": 285.34700000000004,
"QED": 0.9218410208527141
} | C16H19N3O2 | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCc2ccccc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ['8', '14']]] |
Cc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(Cl)cc(Cl)c1 | {
"ESOL (logS)": -5.809233600000002,
"LogP": 4.333220000000002,
"Molecular Weight": 358.2750000000001,
"QED": 0.7151379714688567
} | C13H9Cl2N3OS2 | ['[16*]c1c(C)sc2nc(N)[nH]c(=O)c12', '[11*]S[11*]', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[11*]S[11*]', '[16*]c1c(C)sc2nc(N)[nH]c(=O)c12', ['11', '16']], ['[11*]S[11*]', '[16*]c1cc(Cl)cc(Cl)c1', ['11', '16']]] |
CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cccc(OC)c4)nc31)[C@H](O)[C@@H]2O | {
"ESOL (logS)": -4.9148705999999995,
"LogP": 0.30519999999999886,
"Molecular Weight": 448.4830000000002,
"QED": 0.41904287361767784
} | C23H24N6O4 | ['[5*]NC', '[1*]C([6*])=O', '[15*][C@H]1[C@H](O)[C@H](O)[C@]2([15*])C[C@H]12', '[9*]n1cnc2c([14*])nc(C#Cc3cccc([16*])c3)nc21', '[5*]NC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]OC', '[9*]n1cnc2c([14*])nc(C#Cc3cccc([16*])c3)nc21', ['3', '16']], ['[5*]NC', '[9*]n1cnc2c([14*])nc(C#Cc3cccc([16*])c3)nc21', ['5', '14']], ['[1*]C([6*])=O', '[15*][C@H]1[C@H](O)[C@H](O)[C@]2([15*])C[C@H]12', ['6', '15']], ['[9*]n1cnc2c([14*])nc(C#Cc3cccc([16*])c3)nc21', ... |
Cc1cc(C)c([O-])c(CN2CCN(C(C)C)CCN(C(C)C)CC2)c1.[Na+] | {
"ESOL (logS)": -4.5860670000000034,
"LogP": -0.3825599999999949,
"Molecular Weight": 369.5290000000001,
"QED": 0.6775933835804492
} | C21H36N3NaO | ['[16*]c1cc(C)cc(C)c1[O-]', '[4*]C[8*]', '[5*]N1CCN([5*])CCN([5*])CC1', '[4*]C(C)C', '[4*]C(C)C', '[Na+]'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CCN([5*])CC1', ['4', '5']], ['[4*]C(C)C', '[5*]N1CCN([5*])CCN([5*])CC1', ['4', '5']], ['[4*]C(C)C', '[5*]N1CCN([5*])CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(C)cc(C)c1[O-]', ['8', '16']]] |
O=C(O)CCCCCCCCNC(=O)c1ccccc1O | {
"ESOL (logS)": -10.513349600000002,
"LogP": 2.937300000000002,
"Molecular Weight": 293.363,
"QED": 0.5788129702457688
} | C16H23NO4 | ['[4*]CCCCCCCCC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1O', ['6', '16']]] |
O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3c(c2)CCC(=O)N3)c(Cl)[nH]1 | {
"ESOL (logS)": -12.191887400000004,
"LogP": 5.357300000000004,
"Molecular Weight": 599.4820000000003,
"QED": 0.2061245672186205
} | C30H24Cl2N8O2 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1cc(Cl)ccc1[16*]', '[9*]n1cnnn1', '[5*]N[5*]', '[4*][C@H]([8*])C[8*]', '[16*]c1ccccc1', '[14*]c1nc([14*])c(Cl)[nH]1', '[16*]c1ccc2c(c1)CCC(=O)N2'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1cc(Cl)ccc1[16*]', ['7', '7']], ['[4*][C@H]([8*])C[8*]', '[14*]c1nc([14*])c(Cl)[nH]1', ['8', '14']], ['[4*][C@H]([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cnnn1', '[7*]=Cc1cc(Cl)ccc1[1... |
C=CCN1[C@@H](Cc2ccccc2)COc2cc(N3CCSCC3)ccc2S1(=O)=O | {
"ESOL (logS)": -8.034415000000003,
"LogP": 3.420200000000002,
"Molecular Weight": 430.5950000000002,
"QED": 0.6805965618044029
} | C22H26N2O3S2 | ['[4*]CC=C', '[5*]N1[C@@H]([13*])COc2cc([16*])ccc2S1(=O)=O', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCSCC1'] | [['[4*]CC=C', '[5*]N1[C@@H]([13*])COc2cc([16*])ccc2S1(=O)=O', ['4', '5']], ['[5*]N1CCSCC1', '[5*]N1[C@@H]([13*])COc2cc([16*])ccc2S1(=O)=O', ['5', '16']], ['[8*]C[8*]', '[5*]N1[C@@H]([13*])COc2cc([16*])ccc2S1(=O)=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C#Cc1cccc(Nc2ncnc3cc(OC)c(OC4CCN(C(=O)C=C)CC4)cc23)c1 | {
"ESOL (logS)": -8.943683400000003,
"LogP": 3.919100000000003,
"Molecular Weight": 428.4920000000003,
"QED": 0.47377985890600344
} | C25H24N4O3 | ['[16*]c1cccc(C#C)c1', '[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[3*]OC', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C=C'] | [['[1*]C(=O)C=C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1c... |
CC(C)(O)C1CC2=C(O1)c1ccccc1C(=O)C2=O | {
"ESOL (logS)": -2.936719600000001,
"LogP": 1.7229,
"Molecular Weight": 258.273,
"QED": 0.7789866132123562
} | C15H14O4 | ['[8*]C(C)(C)O', '[13*]C1CC2=C(O1)c1ccccc1C(=O)C2=O'] | [['[8*]C(C)(C)O', '[13*]C1CC2=C(O1)c1ccccc1C(=O)C2=O', ['8', '13']]] |
Cc1cc2nc(COc3ccccc3)n(CCO)c2cc1C | {
"ESOL (logS)": -7.078891200000001,
"LogP": 3.2244400000000013,
"Molecular Weight": 296.37000000000006,
"QED": 0.7860958922222547
} | C18H20N2O2 | ['[9*]n1c([14*])nc2cc(C)c(C)cc21', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1', '[8*]CCO'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[8*]CCO', '[9*]n1c([14*])nc2cc(C)c(C)cc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2cc(C)c(C)cc21', ['8', '14']]] |
Cc1nc(CNC(=O)C2CCC(c3ccccc3)CC2)n[nH]1 | {
"ESOL (logS)": -6.023109600000001,
"LogP": 2.7033200000000006,
"Molecular Weight": 298.39,
"QED": 0.9114038289493299
} | C17H22N4O | ['[14*]c1n[nH]c(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1n[nH]c(C)n1', ['8', '14']], ['[15*]C1CCC([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
O=C(Cc1cccnc1)Cc1ccc(F)c(Br)c1 | {
"ESOL (logS)": -6.681155000000001,
"LogP": 3.337500000000002,
"Molecular Weight": 308.15,
"QED": 0.8669199381563863
} | C14H11BrFNO | ['[8*]CC(=O)C[8*]', '[16*]c1cccnc1', '[16*]c1ccc(F)c(Br)c1'] | [['[8*]CC(=O)C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[8*]CC(=O)C[8*]', '[16*]c1ccc(F)c(Br)c1', ['8', '16']]] |
CCCCN(CCO)CCC(=O)c1cccnc1 | {
"ESOL (logS)": -8.823864400000001,
"LogP": 1.7488000000000001,
"Molecular Weight": 250.34199999999998,
"QED": 0.6783767482043058
} | C14H22N2O2 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]CCC([6*])=O', '[16*]c1cccnc1'] | [['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC([6*])=O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
Cc1cccc(C)c1NC(=O)Cc1nc2ccc(N)cc2o1 | {
"ESOL (logS)": -5.5161856,
"LogP": 3.2080400000000004,
"Molecular Weight": 295.34200000000004,
"QED": 0.7269440002445837
} | C17H17N3O2 | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1nc2ccc(N)cc2o1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1nc2ccc(N)cc2o1', ['8', '14']]] |
NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1 | {
"ESOL (logS)": -6.4181094000000005,
"LogP": 2.6754000000000007,
"Molecular Weight": 386.22700000000003,
"QED": 0.7503394132722041
} | C13H12BrN3O4S | ['[3*]OS(N)(=O)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OS(N)(=O)=O', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']]] |
CCc1cc2c(N(C)Cc3cnn(C)c3)ncnc2s1 | {
"ESOL (logS)": -5.8386984,
"LogP": 2.6236000000000006,
"Molecular Weight": 287.392,
"QED": 0.7398278696974535
} | C14H17N5S | ['[8*]CC', '[14*]c1cc2c([14*])ncnc2s1', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1cc2c([14*])ncnc2s1', ['5', '14']], ['[8*]CC', '[14*]c1cc2c([14*])ncnc2s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
Cc1nc(N2CCN(Cc3ccc(C(=O)N(C)C)[nH]3)CC2)sc1C | {
"ESOL (logS)": -5.889010800000001,
"LogP": 2.11204,
"Molecular Weight": 347.4880000000001,
"QED": 0.9203420795434964
} | C17H25N5OS | ['[14*]c1nc(C)c(C)s1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1ccc([14*])[nH]1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc(C)c(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])[nH]1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])[nH]1', ['8', '14']]] |
CCCCCC(=O)N1CC2(C)CN(C(=O)CCCCC)CC(C)(C1)C2=O | {
"ESOL (logS)": -9.972339000000002,
"LogP": 3.4131000000000027,
"Molecular Weight": 364.5300000000002,
"QED": 0.6202403214042224
} | C21H36N2O3 | ['[1*]C(=O)CCCCC', '[5*]N1CC2(C)CN([5*])CC(C)(C1)C2=O', '[1*]C(=O)CCCCC'] | [['[1*]C(=O)CCCCC', '[5*]N1CC2(C)CN([5*])CC(C)(C1)C2=O', ['1', '5']], ['[1*]C(=O)CCCCC', '[5*]N1CC2(C)CN([5*])CC(C)(C1)C2=O', ['1', '5']]] |
CNc1nc2c(=O)[nH]c(N)nc2n1C1OC(CO)C(O)C1O | {
"ESOL (logS)": -1.2738232000000003,
"LogP": -2.644999999999999,
"Molecular Weight": 312.286,
"QED": 0.35391905423249337
} | C11H16N6O5 | ['[5*]NC', '[9*]n1c([14*])nc2c(=O)[nH]c(N)nc21', '[13*]C1OC([13*])C(O)C1O', '[8*]CO'] | [['[5*]NC', '[9*]n1c([14*])nc2c(=O)[nH]c(N)nc21', ['5', '14']], ['[8*]CO', '[13*]C1OC([13*])C(O)C1O', ['8', '13']], ['[9*]n1c([14*])nc2c(=O)[nH]c(N)nc21', '[13*]C1OC([13*])C(O)C1O', ['9', '13']]] |
COc1ccc(/C=N/NC(C)=O)c(O)c1 | {
"ESOL (logS)": -3.5035494,
"LogP": 0.8708,
"Molecular Weight": 208.21699999999998,
"QED": 0.5716012185339997
} | C10H12N2O3 | ['[3*]OC', '[16*]c1ccc(/C=N/NC(C)=O)c(O)c1'] | [['[3*]OC', '[16*]c1ccc(/C=N/NC(C)=O)c(O)c1', ['3', '16']]] |
Fc1cccc(F)c1C#Cc1ccc2nc(Cl)ccc2c1 | {
"ESOL (logS)": -4.508889400000002,
"LogP": 4.566200000000002,
"Molecular Weight": 299.70700000000005,
"QED": 0.4376839479584237
} | C17H8ClF2N | ['Fc1cccc(F)c1C#Cc1ccc2nc(Cl)ccc2c1'] | [] |
Cc1csc(C2CCN(C(=O)c3ccc(C#N)cc3)CC2)n1 | {
"ESOL (logS)": -5.092832000000001,
"LogP": 3.3430000000000017,
"Molecular Weight": 311.4100000000001,
"QED": 0.8543950662177416
} | C17H17N3OS | ['[14*]c1nc(C)cs1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']], ['[14*]c1nc(C)cs1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
N#Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1 | {
"ESOL (logS)": -5.4942350000000015,
"LogP": 2.451180000000001,
"Molecular Weight": 347.4180000000002,
"QED": 0.8557704051856079
} | C21H21N3O2 | ['[16*]c1ccc(C#N)cc1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc2c(c1)CCO2'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)CCO2', ['8', '16']]] |
COc1ccc(C(=O)N(C)Cc2ccc(F)cc2)c(OC)c1 | {
"ESOL (logS)": -7.185177600000001,
"LogP": 3.1151000000000018,
"Molecular Weight": 303.333,
"QED": 0.8516599981008233
} | C17H18FNO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCNc1nc(SCCOc2ccc(Br)cc2)nc(N(C)C)n1 | {
"ESOL (logS)": -9.782536,
"LogP": 3.3030000000000017,
"Molecular Weight": 398.33000000000004,
"QED": 0.5407872432636784
} | C15H20BrN5OS | ['[4*]CC', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[11*]S[11*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Br)cc1', '[5*]N(C)C'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N(C)C', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nc([14... |
CC(C)NC(=O)C(NC(=O)c1ccn2ccsc12)C(C)C | {
"ESOL (logS)": -6.486271800000001,
"LogP": 2.2798,
"Molecular Weight": 307.4190000000001,
"QED": 0.889947764587905
} | C15H21N3O2S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccn2ccsc12'] | [['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccn2ccsc12', ['6', '16']]] |
CCn1c(CN2CCOCC2)nc2ccccc2c1=O | {
"ESOL (logS)": -4.211301199999999,
"LogP": 1.2485999999999997,
"Molecular Weight": 273.336,
"QED": 0.8441672929138341
} | C15H19N3O2 | ['[8*]CC', '[9*]n1c([14*])nc2ccccc2c1=O', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[8*]CC', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '14']]] |
CCCc1nc(NCc2ccccn2)c(C#N)c2c1CCCC2 | {
"ESOL (logS)": -7.498519000000003,
"LogP": 3.791680000000003,
"Molecular Weight": 306.4130000000002,
"QED": 0.9125821911375404
} | C19H22N4 | ['[8*]CCC', '[14*]c1nc([14*])c2c(c1C#N)CCCC2', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2c(c1C#N)CCCC2', ['5', '14']], ['[8*]CCC', '[14*]c1nc([14*])c2c(c1C#N)CCCC2', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CCC1=C(OC)C(CC)(CC)c2oc(-c3csc4cc(N)ccc34)c(I)c(=O)c2C1=O | {
"ESOL (logS)": -10.436393000000004,
"LogP": 6.272900000000005,
"Molecular Weight": 549.4300000000001,
"QED": 0.2996766408829464
} | C24H24INO4S | ['[14*]c1oc2c(c(=O)c1I)C(=O)C(CC)=C(OC)C2(CC)CC', '[16*]c1csc2cc(N)ccc12'] | [['[14*]c1oc2c(c(=O)c1I)C(=O)C(CC)=C(OC)C2(CC)CC', '[16*]c1csc2cc(N)ccc12', ['14', '16']]] |
CCSc1nnc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)s1 | {
"ESOL (logS)": -9.421369200000003,
"LogP": 4.086240000000003,
"Molecular Weight": 390.4900000000001,
"QED": 0.4798986690706564
} | C17H18N4O3S2 | ['[4*]CC', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['... |
CN(Cc1ccc(Cl)cc1)C(=O)C1CCCc2[nH]ncc21 | {
"ESOL (logS)": -5.7247246,
"LogP": 3.1416000000000013,
"Molecular Weight": 303.79299999999995,
"QED": 0.9467207792636707
} | C16H18ClN3O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[1*]C(=O)C1CCCc2[nH]ncc21'] | [['[1*]C(=O)C1CCCc2[nH]ncc21', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1cccc2c1N(C)C1(CCCC(=O)N1)C2(C)C | {
"ESOL (logS)": -2.9567196,
"LogP": 2.718820000000001,
"Molecular Weight": 258.36499999999995,
"QED": 0.775749849863201
} | C16H22N2O | ['Cc1cccc2c1N(C)C1(CCCC(=O)N1)C2(C)C'] | [] |
Cc1nnc2n1CC(NC(=O)c1cnn(-c3ccccc3)n1)CC2 | {
"ESOL (logS)": -4.1114046,
"LogP": 0.9120199999999996,
"Molecular Weight": 323.3600000000001,
"QED": 0.773577171920493
} | C16H17N7O | ['[15*]C1CCc2nnc(C)n2C1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCc2nnc(C)n2C1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1ncc([14*])n1', ['6', '14']], ['[9*]n1ncc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
CC1(NC(=O)C2CC(=O)Nc3ccccc32)Cc2ccccc2C1 | {
"ESOL (logS)": -4.797673400000001,
"LogP": 2.7861000000000002,
"Molecular Weight": 320.39200000000005,
"QED": 0.8937596313869666
} | C20H20N2O2 | ['[15*]C1(C)Cc2ccccc2C1', '[5*]N[5*]', '[1*]C(=O)C1CC(=O)Nc2ccccc21'] | [['[1*]C(=O)C1CC(=O)Nc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C)Cc2ccccc2C1', '[5*]N[5*]', ['4', '5']]] |
COC(=O)c1cccc(NC(=O)CCc2ccncc2)c1C | {
"ESOL (logS)": -6.79091,
"LogP": 2.7479200000000006,
"Molecular Weight": 298.342,
"QED": 0.8618050321353888
} | C17H18N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', ['6', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CC(C)n1c2c([n+](C)c1/C=C/c1ccccc1)C(=O)c1ccccc1C2=O | {
"ESOL (logS)": -6.496843600000002,
"LogP": 3.8393000000000033,
"Molecular Weight": 357.4330000000001,
"QED": 0.5229788829076473
} | C23H21N2O2+ | ['[8*]C(C)C', '[7*]=Cc1n([9*])c2c([n+]1C)C(=O)c1ccccc1C2=O', '[7*]=Cc1ccccc1'] | [['[7*]=Cc1n([9*])c2c([n+]1C)C(=O)c1ccccc1C2=O', '[7*]=Cc1ccccc1', ['7', '7']], ['[8*]C(C)C', '[7*]=Cc1n([9*])c2c([n+]1C)C(=O)c1ccccc1C2=O', ['8', '9']]] |
CC1(C)CC(=O)C(Br)=C(O)C1 | {
"ESOL (logS)": -2.6004836,
"LogP": 2.54,
"Molecular Weight": 219.07799999999997,
"QED": 0.6791723588666833
} | C8H11BrO2 | ['CC1(C)CC(=O)C(Br)=C(O)C1'] | [] |
Cc1cccc(Cn2nc(C)c(NC(=O)[C@]3(C)Sc4ccccc4NC3=O)c2C)c1 | {
"ESOL (logS)": -7.653239400000003,
"LogP": 4.298260000000003,
"Molecular Weight": 420.5380000000002,
"QED": 0.6173061504611514
} | C23H24N4O2S | ['[16*]c1cccc(C)c1', '[8*]C[8*]', '[9*]n1nc(C)c([16*])c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@]1(C)Sc2ccccc2NC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc(C)c([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[13*][C@]1(C)Sc2ccccc2NC1=O', ['6', '13']], ['[8*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
CS(=O)(=O)N1CC(CN)C1 | {
"ESOL (logS)": -1.3412210000000004,
"LogP": -1.163499999999999,
"Molecular Weight": 164.23,
"QED": 0.5594797042935099
} | C5H12N2O2S | ['[12*]S(C)(=O)=O', '[5*]N1CC([15*])C1', '[8*]CN'] | [['[5*]N1CC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[8*]CN', '[5*]N1CC([15*])C1', ['8', '15']]] |
O=C(Cn1cnc2ccccc2c1=O)NCC1COc2ccccc2O1 | {
"ESOL (logS)": -5.3686454,
"LogP": 1.3526999999999996,
"Molecular Weight": 351.3620000000001,
"QED": 0.7672867161498674
} | C19H17N3O4 | ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1COc2ccccc2O1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']], ['[4*]C[8*]', '[13*]C1COc2ccccc2O1', ['8', '13']]] |
Cc1ccc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3C(=O)N(C)C)cc2)o1 | {
"ESOL (logS)": -10.759210200000004,
"LogP": 4.845220000000005,
"Molecular Weight": 486.5680000000002,
"QED": 0.3520837181939797
} | C29H30N2O5 | ['[14*]c1ccc(C)o1', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)C(=O)C([15*])C1[13*]', '[6*]C(=O)CC(C)C', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[6*]C(=O)CC(C)C', '[10*]N1C(=O)C(=O)C([15*])C1[13*]', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[10*]N1C(=O)C(=O)C([15*])C1[13*]', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[10*]N1C(=O)C(=O)C([15*])C1[13*]', '[16*]c1ccccc1[16*]', ['13', '16']], [... |
CSc1nccnc1COC1CCN(C(=O)OC(C)(C)C)CC1 | {
"ESOL (logS)": -6.470856200000002,
"LogP": 3.114600000000002,
"Molecular Weight": 339.4610000000001,
"QED": 0.7854603288962593
} | C16H25N3O3S | ['[11*]SC', '[14*]c1nccnc1[14*]', '[4*]C[8*]', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[4*]C[8*]', '[14*]c1nccnc1[14*]', ['8', '14']], ['[11*]SC', '[14*]c1nccnc1[14*]', ['1... |
CN1CCC[C@H]1/C=C1\CCC/C(=C\[C@H]2CCCN2C)C1=O | {
"ESOL (logS)": -4.6620750000000015,
"LogP": 2.7806000000000015,
"Molecular Weight": 288.435,
"QED": 0.7300651769639882
} | C18H28N2O | ['[7*]=C[C@@H]1CCCN1C', '[7*]=C1CCCC(=[7*])C1=O', '[7*]=C[C@H]1CCCN1C'] | [['[7*]=C[C@@H]1CCCN1C', '[7*]=C1CCCC(=[7*])C1=O', ['7', '7']], ['[7*]=C1CCCC(=[7*])C1=O', '[7*]=C[C@H]1CCCN1C', ['7', '7']]] |
Cc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2F)c1 | {
"ESOL (logS)": -9.136617400000002,
"LogP": 4.173340000000002,
"Molecular Weight": 412.4860000000001,
"QED": 0.6379871161476344
} | C22H21FN2O3S | ['[16*]c1cc(C)ccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)c1cc2sccc2n1CC(=O)Nc1ccc(OC)c(OC)c1OC | {
"ESOL (logS)": -8.920509800000001,
"LogP": 3.153900000000002,
"Molecular Weight": 404.4440000000002,
"QED": 0.6088622593263131
} | C19H20N2O6S | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1c([14*])cc2sccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1[16*]', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1[16*]', ... |
CCCCOc1nc(C)nc(NCc2ccccc2F)c1N | {
"ESOL (logS)": -8.522399400000001,
"LogP": 3.297320000000001,
"Molecular Weight": 304.369,
"QED": 0.7678377124158575
} | C16H21FN4O | ['[4*]CCCC', '[3*]O[3*]', '[14*]c1nc(C)nc([14*])c1N', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc(C)nc([14*])c1N', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)nc([14*])c1N', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CNS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1 | {
"ESOL (logS)": -3.8208275999999994,
"LogP": 1.7526,
"Molecular Weight": 257.2079999999999,
"QED": 0.8203557630358249
} | C8H7F4NO2S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', '[8*]C(F)(F)F'] | [['[5*]NC', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', ['5', '12']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', ['8', '16']]] |
O=C(c1cnns1)N1CCN(Cc2ccccn2)CC1 | {
"ESOL (logS)": -4.0194498,
"LogP": 0.8911,
"Molecular Weight": 289.3640000000001,
"QED": 0.8395611832177543
} | C13H15N5OS | ['[1*]C([6*])=O', '[14*]c1cnns1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnns1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
NNC(CCC[C@H](NC(=O)CCC(=O)O)C(=O)O)C(=O)O | {
"ESOL (logS)": -8.140441400000002,
"LogP": -1.4925999999999977,
"Molecular Weight": 305.287,
"QED": 0.1956206564243603
} | C11H19N3O7 | ['[4*][C@@H](CCCC(NN)C(=O)O)C(=O)O', '[5*]N[5*]', '[1*]C(=O)CCC(=O)O'] | [['[1*]C(=O)CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CCCC(NN)C(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5']]] |
Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NCc1ccncc1 | {
"ESOL (logS)": -8.839068400000002,
"LogP": 2.798520000000001,
"Molecular Weight": 395.48400000000015,
"QED": 0.6438877124306568
} | C21H21N3O3S | ['[12*]S(=O)(=O)c1ccc(C)c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16... |
NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccnc(N)c1 | {
"ESOL (logS)": -5.542589200000001,
"LogP": 2.6214000000000004,
"Molecular Weight": 369.8560000000001,
"QED": 0.6600774359224815
} | C19H20ClN5O | ['[1*]C(=O)CCN', '[5*]N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccnc(N)c1'] | [['[1*]C(=O)CCN', '[5*]N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccnc(N)c1', ['1', '5']]] |
O=C1CCC(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)CN1 | {
"ESOL (logS)": -5.610305200000001,
"LogP": 1.8412999999999995,
"Molecular Weight": 319.4010000000001,
"QED": 0.8026414147128137
} | C18H25NO4 | ['[15*]C1CCC(=O)NC1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1CCC(=O)NC1', ['6', '15']], ['[4*]CC([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2', ['6', '15']]] |
CCC(CCO)NC(=O)Nc1cc(Cl)ccc1N1CCOCC1 | {
"ESOL (logS)": -7.486634800000002,
"LogP": 2.459100000000001,
"Molecular Weight": 341.8390000000002,
"QED": 0.7427779591847179
} | C16H24ClN3O3 | ['[4*]C(CC)CCO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(CC)CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']]] |
COCc1ccc(C(=O)N(Cc2ccncc2)Cc2cccnc2)o1 | {
"ESOL (logS)": -8.7086678,
"LogP": 3.058600000000002,
"Molecular Weight": 337.379,
"QED": 0.6626514523542889
} | C19H19N3O3 | ['[3*]OC', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8... |
COC(=O)c1cc(CC(C)C)c2c(c1)[nH]c1ccccc12 | {
"ESOL (logS)": -6.319307000000002,
"LogP": 4.306200000000003,
"Molecular Weight": 281.355,
"QED": 0.7269436853351531
} | C18H19NO2 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cc([16*])c2c(c1)[nH]c1ccccc12', '[8*]CC(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c2c(c1)[nH]c1ccccc12', ['6', '16']], ['[8*]CC(C)C', '[16*]c1cc([16*])c2c(c1)[nH]c1ccccc12', ['8', '16']]] |
[N-]=[N+]=Nc1ccc(Br)cc1 | {
"ESOL (logS)": -3.8780096000000004,
"LogP": 3.390900000000001,
"Molecular Weight": 198.02299999999997,
"QED": 0.37687375161549497
} | C6H4BrN3 | ['[N-]=[N+]=Nc1ccc(Br)cc1'] | [] |
CS(=O)(=O)N1CCCCC1C(=O)NCc1ccc(OC2CCN(CC(c3ccccc3)c3ccccc3)CC2)cc1 | {
"ESOL (logS)": -13.432891000000005,
"LogP": 4.792200000000005,
"Molecular Weight": 575.7750000000002,
"QED": 0.37614838463093875
} | C33H41N3O4S | ['[12*]S(C)(=O)=O', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[4*]CC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1CCCCC1[13*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[... |
Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c([N+](=O)[O-])n1 | {
"ESOL (logS)": -8.754640400000001,
"LogP": 2.4903200000000005,
"Molecular Weight": 434.47400000000033,
"QED": 0.5228921578985045
} | C19H22N4O6S | ['[16*]c1ccc(C)nc1[N+](=O)[O-]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)nc1[N+](=O)[O-]', ['3', '16']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']]] |
c1ccc(C(c2ccccc2)N2CCN(Cc3coc(-c4ccco4)n3)CC2)cc1 | {
"ESOL (logS)": -9.477196800000003,
"LogP": 4.8418000000000045,
"Molecular Weight": 399.4940000000001,
"QED": 0.46414364484490045
} | C25H25N3O2 | ['[16*]c1ccccc1', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1coc([14*])n1', '[14*]c1ccco1'] | [['[4*]C([8*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1coc([14*])n1', '[14*]c1ccco1', ['14', '14']]] |
COCC[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Cc1cc[n+]([O-])cc1 | {
"ESOL (logS)": -10.172633000000003,
"LogP": 4.1109000000000036,
"Molecular Weight": 585.9300000000003,
"QED": 0.32168716685791143
} | C28H30BrClN4O3 | ['[3*]OC', '[4*]CC[8*]', '[5*]N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1[13*]', '[1*]C(=O)C[8*]', '[16*]c1cc[n+]([O-])cc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1[13*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[5*]N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1[13*]', ['8', '13']], ['[1*]C(=O)C[8*]', '[16*]c1cc[n+]([O-])cc1', ['8', '16']]] |
CCOc1cccc2c1OCC(C(=O)N1CCC[C@H](c3[nH]cc[nH+]3)C1)=C2 | {
"ESOL (logS)": -6.251450999999999,
"LogP": 2.4095000000000004,
"Molecular Weight": 354.42999999999995,
"QED": 0.9166855723743134
} | C20H24N3O3+ | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=Cc2cccc([16*])c2OC1', '[5*]N1CCC[C@H]([15*])C1', '[14*]c1[nH]cc[nH+]1'] | [['[1*]C(=O)C1=Cc2cccc([16*])c2OC1', '[5*]N1CCC[C@H]([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C1=Cc2cccc([16*])c2OC1', ['3', '16']], ['[14*]c1[nH]cc[nH+]1', '[5*]N1CCC[C@H]([15*])C1', ['14', '15']]] |
C[N+](C)(C)CCCCCC[N+](C)(C)CC#CCOC1=NOCC1 | {
"ESOL (logS)": -9.6324974,
"LogP": 2.0832,
"Molecular Weight": 325.49700000000007,
"QED": 0.36913182051152477
} | C18H35N3O2+2 | ['[5*][N+](C)(C)C', '[4*]CCCCCC[4*]', '[5*][N+]([5*])(C)C', '[4*]CC#CC[4*]', '[3*]OC1=NOCC1'] | [['[3*]OC1=NOCC1', '[4*]CC#CC[4*]', ['3', '4']], ['[4*]CCCCCC[4*]', '[5*][N+](C)(C)C', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CC#CC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']]] |
O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1 | {
"ESOL (logS)": -4.8263262,
"LogP": 1.9786999999999995,
"Molecular Weight": 298.34600000000006,
"QED": 0.9095967334994198
} | C16H18N4O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1', '[5*]N[5*]', '[16*]c1ccc2cnccc2c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2cnccc2c1', ['5', '16']]] |
CC(=O)N1c2ccccc2-n2cnc(-c3noc(C4CC4)n3)c2C1(C)C | {
"ESOL (logS)": -5.2330618000000015,
"LogP": 3.4013000000000018,
"Molecular Weight": 349.3940000000002,
"QED": 0.7084992451481676
} | C19H19N5O2 | ['[1*]C(C)=O', '[5*]N1c2ccccc2-n2cnc([14*])c2C1(C)C', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[1*]C(C)=O', '[5*]N1c2ccccc2-n2cnc([14*])c2C1(C)C', ['1', '5']], ['[5*]N1c2ccccc2-n2cnc([14*])c2C1(C)C', '[14*]c1noc([14*])n1', ['14', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
COC(=O)c1cccc(C(=O)Nc2ccc(N(C)C(C)=O)cc2)c1 | {
"ESOL (logS)": -6.199548400000001,
"LogP": 2.7082000000000006,
"Molecular Weight": 326.3520000000001,
"QED": 0.8766253444919925
} | C18H18N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N([5*])C', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1c... |
O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 | {
"ESOL (logS)": -8.899209800000001,
"LogP": 1.3742999999999999,
"Molecular Weight": 462.48400000000026,
"QED": 0.44460100224935367
} | C20H22N4O7S | ['[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCOCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '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', '[16*]c1ccc([N+](=O)[O-])cc1', ['6', '16... |
CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(N)=O | {
"ESOL (logS)": -40.19697170000005,
"LogP": -9.434689999999934,
"Molecular Weight": 1684.9720000000013,
"QED": 0.011636351716825212
} | C68H117N25O21S2 | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]... | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=... |
CC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1ccc(N)cc1 | {
"ESOL (logS)": -7.415535800000001,
"LogP": 0.49560000000000065,
"Molecular Weight": 442.4690000000001,
"QED": 0.4689957752905964
} | C18H23FN4O6S | ['[1*]C(=O)C(C)(C)C', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])C[8*]', '[9*]n1cc(F)c(=O)[nH]c1=O', '[12*]S(=O)(=O)c1ccc(N)cc1'] | [['[1*]C(=O)C(C)(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C[8*]', ['4', '5']], ['[5*]N([5*])C[8*]', '[12*]S(=O)(=O)c1ccc(N)cc1', ['5', '12']], ['[5*]N([5*])C[8*]', '[9*]n1cc(F)c(=O)[nH]c1=O', ['8', '9']]] |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)C)C(C)C)C1(C(=O)O)CCCC1)C(=O)O | {
"ESOL (logS)": -20.694011800000006,
"LogP": 2.143400000000008,
"Molecular Weight": 798.979,
"QED": 0.09564334486737788
} | C41H62N6O10 | ['[4*][C@@H](CC(C)C)C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C(=O)C[C@H]([4*])C([1*])=O', '[5*]N1CCCC1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1', '[15*]C1([15*])CCCC1', '[6*]C(=O)O'] | [['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@H]([4*])C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@H]([4*])C([1*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]... |
CNC(=O)CC1CCN(C(=O)C(c2ccc(F)cc2)N(C)C)CC1 | {
"ESOL (logS)": -6.491575600000001,
"LogP": 1.8030999999999995,
"Molecular Weight": 335.4230000000001,
"QED": 0.8927162982355492
} | C18H26FN3O2 | ['[5*]NC', '[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C([4*])[8*]', '[16*]c1ccc(F)cc1', '[5*]N(C)C'] | [['[1*]C(=O)C[8*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1cc(Cl)cc2c(-c3cnc(N)nc3)noc12 | {
"ESOL (logS)": -3.5823974000000005,
"LogP": 2.8288200000000003,
"Molecular Weight": 260.684,
"QED": 0.7278348345317731
} | C12H9ClN4O | ['[14*]c1noc2c(C)cc(Cl)cc12', '[16*]c1cnc(N)nc1'] | [['[14*]c1noc2c(C)cc(Cl)cc12', '[16*]c1cnc(N)nc1', ['14', '16']]] |
Cc1c(C(=O)Nc2cccc(-n3cnnn3)c2)oc2ccccc12 | {
"ESOL (logS)": -5.448417400000001,
"LogP": 2.9692200000000017,
"Molecular Weight": 319.324,
"QED": 0.6271877861945636
} | C17H13N5O2 | ['[14*]c1oc2ccccc2c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1oc2ccccc2c1C', ['6', '14']], ['[9*]n1cnnn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
COc1ccc2[nH]c(C(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)C)cc2c1 | {
"ESOL (logS)": -7.857338600000001,
"LogP": 2.6058000000000012,
"Molecular Weight": 365.43300000000016,
"QED": 0.7051150466304793
} | C21H23N3O3 | ['[3*]OC', '[14*]c1cc2cc([16*])ccc2[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N(C)C', ['1', '5']], ['[3*]OC', '[14*]c1cc2cc([16*])ccc2[nH]1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', ['6', '14']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c... |
CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)c1ccccc1 | {
"ESOL (logS)": -11.349513400000003,
"LogP": 4.834900000000005,
"Molecular Weight": 333.47200000000004,
"QED": 0.6582015230027909
} | C20H31NO3 | ['[4*][C@@H](CCCC)C([6*])=O', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C(C)C)C(C)C', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C(C)C)C(C)C', ['3', '4']], ['[4*][C@@H](CCCC)C([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](CCCC)C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
C/C1=C\[C@@H]2[C@H](CC[C@]3(CO3)[C@H](OC(=O)c3ccc(C(F)(F)F)cc3)[C@H]3[C@@H](OC(=O)c4ccc(C(F)(F)F)cc4)[C@@H](C)C[C@]3(O)C1=O)C2(C)C | {
"ESOL (logS)": -11.122924000000001,
"LogP": 7.212700000000007,
"Molecular Weight": 694.665,
"QED": 0.20508530947278525
} | C36H36F6O7 | ['[15*][C@@H]1[C@@H]2[C@@H]([15*])[C@]3(CC[C@H]4[C@@H](/C=C(\\C)C(=O)[C@@]2(O)C[C@@H]1C)C4(C)C)CO3', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1[C@@H]2[C@@H]([15*])[C@]3(CC[C@H]4[C@@H](/C=C(\\C)C(=O)[C@@]2(O)C[C@@H]1C)C4(C)C)CO3', ['3', '15']], ['[3*]O[3*]', '[15*][C@@H]1[C@@H]2[C@@H]([15*])[C@]3(CC[C@H]4[C@@H](/C=C(\\C)C(=O)[C@@]2(O)C[C@@H]1C)C4... |
O=C(O)c1ccc(-n2cc(/C=N/Nc3ccc(Br)cc3)c(-c3ccccc3)n2)cc1 | {
"ESOL (logS)": -10.109157800000002,
"LogP": 5.446000000000004,
"Molecular Weight": 461.31900000000013,
"QED": 0.2959073517851463
} | C23H17BrN4O2 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[9*]n1cc(/C=N/Nc2ccc(Br)cc2)c([14*])n1', '[16*]c1ccccc1'] | [['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1cc(/C=N/Nc2ccc(Br)cc2)c([14*])n1', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1cc(/C=N/Nc2ccc(Br)cc2)c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CCOc1cc(C)ccc1NC(=O)NC1CCCn2nc(CC)nc21 | {
"ESOL (logS)": -7.2259308,
"LogP": 3.204220000000001,
"Molecular Weight": 343.4310000000001,
"QED": 0.8733757377890413
} | C18H25N5O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC1CCCn2nc([14*])nc21', '[8*]CC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1CCCn2nc([14*])nc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', ['8', '14']]] |
CCC(=O)N1CCc2cc(CNS(=O)(=O)c3ccccc3F)ccc21 | {
"ESOL (logS)": -7.163120200000002,
"LogP": 2.603300000000001,
"Molecular Weight": 362.42600000000004,
"QED": 0.8890798167396392
} | C18H19FN2O3S | ['[1*]C(=O)CC', '[5*]N1CCc2cc([16*])ccc21', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1F'] | [['[1*]C(=O)CC', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1F', ['5', '12']], ['[4*]C[8*]', '[5*]N1CCc2cc([16*])ccc21', ['8', '16']]] |
CC(C)c1cc2c(cc1O)[C@@]1(C=O)CCCC(C)(C)[C@@H]1CC2=O | {
"ESOL (logS)": -5.755385000000002,
"LogP": 4.365000000000004,
"Molecular Weight": 314.425,
"QED": 0.8249290865317953
} | C20H26O3 | ['[8*]C(C)C', '[16*]c1cc2c(cc1O)[C@@]1(C=O)CCCC(C)(C)[C@@H]1CC2=O'] | [['[8*]C(C)C', '[16*]c1cc2c(cc1O)[C@@]1(C=O)CCCC(C)(C)[C@@H]1CC2=O', ['8', '16']]] |
O=C(Nc1cccc(Cl)c1)c1cnc(C2CCCO2)s1 | {
"ESOL (logS)": -6.101687000000001,
"LogP": 3.9003000000000014,
"Molecular Weight": 308.79,
"QED": 0.9352579550574973
} | C14H13ClN2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1', '[14*]c1cnc([14*])s1', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[13*]C1CCCO1', '[14*]c1cnc([14*])s1', ['13', '14']]] |
Nc1cc(CCCNC(=O)c2ccc(-n3ccnc3)nc2)nn1-c1ccccc1 | {
"ESOL (logS)": -8.3387854,
"LogP": 2.397800000000001,
"Molecular Weight": 387.4470000000001,
"QED": 0.47403551923693676
} | C21H21N7O | ['[9*]n1nc([14*])cc1N', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[9*]n1ccnc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1nc([14*])cc1N', ['8', '14']], ['[9*]n1ccnc1', '[14*]c1ccc([16*])cn1', ['9', '14']], ['[9*]n1nc([14*])cc1N', '[16*]c1ccccc1', ['9', '16']]] |
CC(=O)NCC(=O)N1CCC(c2sccc2C)C(O)C1 | {
"ESOL (logS)": -4.049365,
"LogP": 0.8694199999999999,
"Molecular Weight": 296.39200000000005,
"QED": 0.8693475770334956
} | C14H20N2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])C(O)C1', '[14*]c1sccc1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])C(O)C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[14*]c1sccc1C', '[5*]N1CCC([15*])C(O)C1', ['14', '15']]] |
Cc1nc([S-])sc1CC(=O)N[C@@H](C)CCC(C)C | {
"ESOL (logS)": -7.5094932000000005,
"LogP": 2.840720000000001,
"Molecular Weight": 285.458,
"QED": 0.8172737635596669
} | C13H21N2OS2- | ['[14*]c1sc([S-])nc1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*][C@@H](C)CCC(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C)CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1sc([S-])nc1C', ['8', '14']]] |
Cc1occc1C(=O)Nc1cnn(CCN2CCOCC2)c1 | {
"ESOL (logS)": -5.827452600000001,
"LogP": 1.3690199999999997,
"Molecular Weight": 304.3500000000001,
"QED": 0.9029669618103913
} | C15H20N4O3 | ['[16*]c1ccoc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cc([16*])cn1', ['8', '9']]] |
Cn1cc(-c2cc(S(C)(=O)=O)ccc2NC2CCCCC2)c2cc[nH]c2c1=O | {
"ESOL (logS)": -7.1344702000000035,
"LogP": 3.681700000000002,
"Molecular Weight": 399.51600000000025,
"QED": 0.7008970888912661
} | C21H25N3O3S | ['[16*]c1cn(C)c(=O)c2[nH]ccc12', '[16*]c1ccc(S(C)(=O)=O)cc1[16*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[16*]c1cn(C)c(=O)c2[nH]ccc12', '[16*]c1ccc(S(C)(=O)=O)cc1[16*]', ['16', '16']]] |
COc1cc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(N2CCOCC2)cc1OC | {
"ESOL (logS)": -9.668717200000003,
"LogP": 3.691200000000002,
"Molecular Weight": 470.5260000000003,
"QED": 0.48240709375351803
} | C24H30N4O6 | ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N1CCCCC1', '[5*]N1CCOCC1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c([16*])cc1[16*]', ['5', '16']], ['[5*]N1CCCCC1', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[5*]N1CCOCC1', '[1... |
Cc1cc(NC(=O)c2c(O)cc(Oc3ccccc3)oc2=O)on1 | {
"ESOL (logS)": -5.9337806,
"LogP": 2.686420000000001,
"Molecular Weight": 328.2800000000001,
"QED": 0.7562154683337625
} | C16H12N2O6 | ['[14*]c1cc(C)no1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(O)c([16*])c(=O)o1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc(O)c([16*])c(=O)o1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(C)no1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(O)c([16*])c(=O)o1', ['6', '16']]] |
C=CC[NH2+]Cc1cc(Br)c(OC)c(OCC)c1 | {
"ESOL (logS)": -8.0161188,
"LogP": 2.1057999999999995,
"Molecular Weight": 301.20400000000006,
"QED": 0.6181993181775823
} | C13H19BrNO2+ | ['[4*]CC=C', '[5*][NH2+][5*]', '[4*]C[8*]', '[16*]c1cc([16*])c([16*])c(Br)c1', '[3*]OC', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(Br)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Br)c1', ['3', '16']], ['[4*]CC=C', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc([16*])c([16*])c(Br)c1', ['8', '16']]] |
Cn1c(C(C#N)C(=O)COc2ccccc2)nc2ccccc21 | {
"ESOL (logS)": -6.885094800000001,
"LogP": 2.8285800000000014,
"Molecular Weight": 305.33700000000005,
"QED": 0.7266289847906237
} | C18H15N3O2 | ['[14*]c1nc2ccccc2n1C', '[4*]CC(=O)C([8*])C#N', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC(=O)C([8*])C#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC(=O)C([8*])C#N', '[14*]c1nc2ccccc2n1C', ['8', '14']]] |
CCCCCCNC(=N)NC(=N)NCCCCCCCCCCNC(=N)NC(=N)NCCCCCC.Cl | {
"ESOL (logS)": -20.965399400000003,
"LogP": 4.966280000000004,
"Molecular Weight": 545.2650000000004,
"QED": 0.05556401523379555
} | C26H57ClN10 | ['[4*]CCCCCC', '[5*]NC(=N)NC(=N)N[5*]', '[4*]CCCCCCCCCC[4*]', '[5*]NC(=N)NC(=N)N[5*]', '[4*]CCCCCC', 'Cl'] | [['[4*]CCCCCC', '[5*]NC(=N)NC(=N)N[5*]', ['4', '5']], ['[4*]CCCCCCCCCC[4*]', '[5*]NC(=N)NC(=N)N[5*]', ['4', '5']], ['[4*]CCCCCCCCCC[4*]', '[5*]NC(=N)NC(=N)N[5*]', ['4', '5']], ['[4*]CCCCCC', '[5*]NC(=N)NC(=N)N[5*]', ['4', '5']]] |
Cc1cc(C)c2c(c1)C(NC(=O)CSc1nnc[nH]1)CCO2 | {
"ESOL (logS)": -5.6688856,
"LogP": 2.15364,
"Molecular Weight": 318.40200000000004,
"QED": 0.8444935620479439
} | C15H18N4O2S | ['[5*]NC1CCOc2c(C)cc(C)cc21', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc[nH]1'] | [['[1*]C(=O)C[4*]', '[5*]NC1CCOc2c(C)cc(C)cc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc[nH]1', ['11', '14']]] |
O=C(NCCNc1ncccn1)c1cc2c(s1)CCCCC2 | {
"ESOL (logS)": -6.708673000000001,
"LogP": 2.6489000000000003,
"Molecular Weight": 316.43000000000023,
"QED": 0.6572186539375047
} | C16H20N4OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1ncccn1', '[14*]c1cc2c(s1)CCCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc2c(s1)CCCCC2', ['6', '14']]] |
CCCNC(=O)Cc1cn2cc(Br)ccc2n1 | {
"ESOL (logS)": -5.7365066,
"LogP": 2.1654999999999998,
"Molecular Weight": 296.168,
"QED": 0.9395683567518575
} | C12H14BrN3O | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1cn2cc(Br)ccc2n1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cn2cc(Br)ccc2n1', ['8', '14']]] |
CCn1nnnc1SCC(=O)Nc1nnc(C(C)C)s1 | {
"ESOL (logS)": -6.444335399999999,
"LogP": 1.3986999999999996,
"Molecular Weight": 313.41200000000003,
"QED": 0.8046602690876131
} | C10H15N7OS2 | ['[8*]CC', '[9*]n1nnnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC', '[9*]n1nnnc1[14*]', ['8', '9']], ['[8*]C(C)C', '[14*]c1nnc([14*])s1', ['8', '14']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
COc1ccc(Nc2nc(=O)c(C(C)(C)C)n[nH]2)cc1OC | {
"ESOL (logS)": -5.5595859999999995,
"LogP": 2.2231999999999994,
"Molecular Weight": 304.3500000000001,
"QED": 0.9000386729417648
} | C15H20N4O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[14*]c1nc(=O)c([14*])n[nH]1', '[8*]C(C)(C)C', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc(=O)c([14*])n[nH]1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[8*]C(C)(C)C', '[14*]c1nc(=O)c([14*])n[nH]1', ['8', '14']]] |
Cc1ccc(-n2cc(C(=O)NC3CCCCC3)nn2)cc1 | {
"ESOL (logS)": -5.1551292,
"LogP": 2.6382200000000005,
"Molecular Weight": 284.36299999999994,
"QED": 0.9422297671995983
} | C16H20N4O | ['[16*]c1ccc(C)cc1', '[9*]n1cc([14*])nn1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc(C)cc1', ['9', '16']]] |
CC(C)CNC(=O)c1ccc(NC(=O)C2CCCO2)cc1 | {
"ESOL (logS)": -6.3898876,
"LogP": 2.1898999999999997,
"Molecular Weight": 290.36299999999994,
"QED": 0.8732124131349005
} | C16H22N2O3 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[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*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
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