smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCCOC(=O)c1ccc(NC(=O)c2c(Cl)ccc(Cl)c2OC)cc1 | {
"ESOL (logS)": -10.429930000000002,
"LogP": 5.211200000000004,
"Molecular Weight": 396.2700000000001,
"QED": 0.5154735577699326
} | C19H19Cl2NO4 | ['[4*]CCCC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(Cl)ccc(Cl)c1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]OC', '[16*]c1c(Cl)ccc(Cl)c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1c(C... |
Cc1c(C(=O)N2CCC3(CC2)CC3c2nnc(-c3ccccc3)o2)cnn1-c1nc2c(c(=O)[nH]1)CCC2 | {
"ESOL (logS)": -7.314816400000002,
"LogP": 3.212620000000001,
"Molecular Weight": 497.55900000000025,
"QED": 0.459233566986626
} | C27H27N7O3 | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N1CCC2(CC1)CC2[15*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1', '[14*]c1nc2c(c(=O)[nH]1)CCC2'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)CC2[15*]', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[14*]c1nc2c(c(=O)[nH]1)CCC2', ['9', '14']], ['[14*]c1nnc([14*])o1', '[5*]N1CCC2(CC1)CC2[15*]', ['14', '15']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(CSc1ccc(F)cc1)N(Cc1ccco1)CC1CCCO1 | {
"ESOL (logS)": -9.2651654,
"LogP": 3.718600000000002,
"Molecular Weight": 349.4270000000002,
"QED": 0.7147287268330749
} | C18H20FNO3S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(F)cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccc(F)cc1', ['11... |
CCn1c(SCC(=O)NC2CC2)nnc1-c1ccncc1 | {
"ESOL (logS)": -6.7893652,
"LogP": 1.7306999999999997,
"Molecular Weight": 303.391,
"QED": 0.8228251913249333
} | C14H17N5OS | ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1', '[16*]c1ccncc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccncc1', ['14', '16']]] |
O=C(c1ccc(Cl)nc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 | {
"ESOL (logS)": -5.333370600000002,
"LogP": 1.6528999999999998,
"Molecular Weight": 423.8780000000003,
"QED": 0.6973073627396084
} | C18H18ClN3O5S | ['[1*]C([6*])=O', '[16*]c1ccc(Cl)nc1', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)nc1', ['6', '16']]] |
CN(Cc1ccc(O)cc1)S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -5.649666,
"LogP": 2.2129000000000003,
"Molecular Weight": 277.34499999999997,
"QED": 0.931858010823534
} | C14H15NO3S | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(O)cc1', '[12*]S(=O)(=O)c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
C(=Cc1nc(-c2cccs2)no1)c1cccnc1 | {
"ESOL (logS)": -5.431877400000001,
"LogP": 3.363500000000002,
"Molecular Weight": 255.302,
"QED": 0.7196916441603225
} | C13H9N3OS | ['[7*]=Cc1cccnc1', '[7*]=Cc1nc([14*])no1', '[14*]c1cccs1'] | [['[14*]c1cccs1', '[7*]=Cc1nc([14*])no1', ['7', '7']], ['[7*]=Cc1nc([14*])no1', '[14*]c1cccs1', ['14', '14']]] |
CCCCCCCCNC(=N)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.Cl | {
"ESOL (logS)": -7.2610543,
"LogP": 0.05226999999999982,
"Molecular Weight": 353.891,
"QED": 0.20834547830195338
} | C15H32ClN3O4 | ['[4*]CCCCCCCC', '[5*]NC(=N)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1[13*]', '[8*]CO', 'Cl'] | [['[4*]CCCCCCCC', '[5*]NC(=N)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1[13*]', ['4', '5']], ['[8*]CO', '[5*]NC(=N)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1[13*]', ['8', '13']]] |
O=C(Cc1ccc(-n2cnnn2)cc1)N=c1[nH]nc2ccccn12 | {
"ESOL (logS)": -3.7120621999999996,
"LogP": 0.30809999999999965,
"Molecular Weight": 320.31600000000003,
"QED": 0.5844769750555062
} | C15H12N8O | ['[8*]CC(=O)N=c1[nH]nc2ccccn12', '[16*]c1ccc([16*])cc1', '[9*]n1cnnn1'] | [['[8*]CC(=O)N=c1[nH]nc2ccccn12', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
NCC1OB(O)c2cc(OCCO)cc(Cl)c21 | {
"ESOL (logS)": -3.5084063999999997,
"LogP": -0.5713999999999999,
"Molecular Weight": 257.48199999999997,
"QED": 0.6290946106153809
} | C10H13BClNO4 | ['[16*]c1cc(Cl)c2c(c1)B(O)OC2CN', '[3*]O[3*]', '[4*]CCO'] | [['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Cl)c2c(c1)B(O)OC2CN', ['3', '16']]] |
CCN1C(=O)C(C)(C(=O)N2CCC(C)CC2)Sc2ccccc21 | {
"ESOL (logS)": -5.175619800000001,
"LogP": 3.1624000000000017,
"Molecular Weight": 332.469,
"QED": 0.7812317880640581
} | C18H24N2O2S | ['[13*]C1(C)Sc2ccccc2N(CC)C1=O', '[1*]C([6*])=O', '[5*]N1CCC(C)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[13*]C1(C)Sc2ccccc2N(CC)C1=O', ['6', '13']]] |
CCCCc1nnc(NC(=O)c2cnccn2)s1 | {
"ESOL (logS)": -5.922111200000001,
"LogP": 1.9229999999999998,
"Molecular Weight": 263.326,
"QED": 0.8909689876493126
} | C11H13N5OS | ['[8*]CCCC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[8*]CCCC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
O=C1OCCN1CCN1Cc2ccccc2C(c2ccccc2)C1 | {
"ESOL (logS)": -6.545298600000001,
"LogP": 3.0863000000000014,
"Molecular Weight": 322.4080000000001,
"QED": 0.8670566320298763
} | C20H22N2O2 | ['[10*]N1CCOC1=O', '[4*]CC[8*]', '[5*]N1Cc2ccccc2C(c2ccccc2)C1'] | [['[4*]CC[8*]', '[5*]N1Cc2ccccc2C(c2ccccc2)C1', ['4', '5']], ['[4*]CC[8*]', '[10*]N1CCOC1=O', ['8', '10']]] |
COc1ccc(Nc2ccnc3cc(-c4ccc(S(=O)(=O)N5CCCN(C)CC5)cc4)ccc23)cc1Cl | {
"ESOL (logS)": -10.697095000000004,
"LogP": 5.633600000000006,
"Molecular Weight": 537.0850000000004,
"QED": 0.343893776244701
} | C28H29ClN4O3S | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[16*]c1ccc2c([16*])ccnc2c1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCN(C)CC1'] | [['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[5*]N1CCCN(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])ccnc2c1', ['5', '16']], ['[16*]c1ccc2c([16*])ccnc2c1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['16', '16']]] |
N=c1c(Cc2ccccc2Cl)c[nH]c(=O)n1-c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -6.733628500000001,
"LogP": 4.196070000000002,
"Molecular Weight": 380.66200000000003,
"QED": 0.7027472394282858
} | C17H12Cl3N3O | ['[9*]n1c(=O)[nH]cc([16*])c1=N', '[8*]C[8*]', '[16*]c1ccccc1Cl', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[8*]C[8*]', '[9*]n1c(=O)[nH]cc([16*])c1=N', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[9*]n1c(=O)[nH]cc([16*])c1=N', '[16*]c1ccc(Cl)c(Cl)c1', ['9', '16']]] |
Cc1cc(O)ccc1NCc1cc2cccc(C)c2[nH]c1=O | {
"ESOL (logS)": -5.670458,
"LogP": 3.4626400000000013,
"Molecular Weight": 294.354,
"QED": 0.6480916789261167
} | C18H18N2O2 | ['[16*]c1ccc(O)cc1C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc2cccc(C)c2[nH]c1=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)cc1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc2cccc(C)c2[nH]c1=O', ['8', '16']]] |
CC(c1cccs1)N(C)C(=O)CN1CCCCC1=O | {
"ESOL (logS)": -5.776836599999999,
"LogP": 2.2800000000000002,
"Molecular Weight": 280.393,
"QED": 0.8487071048893015
} | C14H20N2O2S | ['[4*]C([8*])C', '[14*]c1cccs1', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[10*]N1CCCCC1=O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1CCCCC1=O', ['8', '10']], ['[4*]C([8*])C', '[14*]c1cccs1', ['8', '14']]] |
Cc1ccc(NC(=O)COC(=O)CNC(=O)c2ccco2)cc1 | {
"ESOL (logS)": -6.723964199999999,
"LogP": 1.4997199999999997,
"Molecular Weight": 316.31300000000005,
"QED": 0.7871006093447751
} | C16H16N2O5 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
Cc1oc(C23CC4CC(CC(C4)C2)C3)nc1CCO | {
"ESOL (logS)": -5.297403600000001,
"LogP": 2.985620000000002,
"Molecular Weight": 261.3649999999999,
"QED": 0.9095097869067754
} | C16H23NO2 | ['[14*]c1nc([14*])c(C)o1', '[15*]C12CC3CC(CC(C3)C1)C2', '[8*]CCO'] | [['[8*]CCO', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[14*]c1nc([14*])c(C)o1', '[15*]C12CC3CC(CC(C3)C1)C2', ['14', '15']]] |
N#Cc1ccc(Oc2cccc(-n3cncn3)c2)nc1 | {
"ESOL (logS)": -4.761768399999999,
"LogP": 2.3262799999999997,
"Molecular Weight": 263.26,
"QED": 0.7243609827837155
} | C14H9N5O | ['[14*]c1ccc(C#N)cn1', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[9*]n1cncn1'] | [['[3*]O[3*]', '[14*]c1ccc(C#N)cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[9*]n1cncn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
COc1ccc(-n2ccnc(NCCc3ccccc3)c2=O)cc1 | {
"ESOL (logS)": -7.700847000000001,
"LogP": 2.8957000000000015,
"Molecular Weight": 321.38000000000005,
"QED": 0.7583171650186901
} | C19H19N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc([14*])c1=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccnc([14*])c1=O', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1ccnc([14*])c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=c1[nH]c2ccc(OCCN3CCC(c4ccccc4)CC3)cc2c2c1CCCN2 | {
"ESOL (logS)": -8.256959200000004,
"LogP": 4.144600000000003,
"Molecular Weight": 403.52600000000024,
"QED": 0.6721391880956696
} | C25H29N3O2 | ['[16*]c1ccc2[nH]c(=O)c3c(c2c1)NCCC3', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCC([15*])CC1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2[nH]c(=O)c3c(c2c1)NCCC3', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
O=S(=O)(c1ccccc1)N(Cc1cccnc1)c1cc2ccccc2s1 | {
"ESOL (logS)": -8.590896800000003,
"LogP": 4.691800000000003,
"Molecular Weight": 380.4940000000001,
"QED": 0.5045388448323159
} | C20H16N2O2S2 | ['[12*]S(=O)(=O)c1ccccc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[14*]c1cc2ccccc2s1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1cc2ccccc2s1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
COc1cc(C=O)ccc1OCC(=O)N[C@H](C)c1ccccc1 | {
"ESOL (logS)": -8.3740456,
"LogP": 2.7639000000000014,
"Molecular Weight": 313.35299999999995,
"QED": 0.7983589147513482
} | C18H19NO4 | ['[3*]OC', '[16*]c1ccc(C=O)cc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C=O)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C=O)cc1[16*]', ['3', '16']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
O=C1C=CC(=O)N1CCCCc1ccccc1 | {
"ESOL (logS)": -6.0481388,
"LogP": 1.9343,
"Molecular Weight": 229.27900000000002,
"QED": 0.5712447579259271
} | C14H15NO2 | ['[10*]N1C(=O)C=CC1=O', '[8*]CCCC[8*]', '[16*]c1ccccc1'] | [['[8*]CCCC[8*]', '[10*]N1C(=O)C=CC1=O', ['8', '10']], ['[8*]CCCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.Cl | {
"ESOL (logS)": -7.7867442,
"LogP": -0.06490000000000001,
"Molecular Weight": 341.87600000000003,
"QED": 0.3274211008283285
} | C15H32ClNO5 | ['[4*]CCCCCCCCC', '[5*]N[5*]', '[15*][C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O', 'Cl'] | [['[4*]CCCCCCCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O', ['5', '15']]] |
CN(C)c1cc(C(=O)NCc2cc(Br)cs2)ccn1 | {
"ESOL (logS)": -6.4075332000000005,
"LogP": 2.901600000000001,
"Molecular Weight": 340.246,
"QED": 0.9309123654252434
} | C13H14BrN3OS | ['[5*]N(C)C', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc(Br)cs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc(Br)cs1', ['8', '14']]] |
CC(=O)N(Cc1ccccc1-c1ccc(CNCCc2ccccc2)cc1)C1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -16.207098200000008,
"LogP": 7.332300000000008,
"Molecular Weight": 645.7660000000003,
"QED": 0.16724792003707264
} | C38H42F3N3O3 | ['[1*]C(C)=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1', 'O=C(O)C(F)(F)F'] | [['[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*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N([5*])[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['... |
CCCOc1ccc(S(=O)(=O)N2CC[C@@H](N(C)C)C2)cc1-c1nc2cc3ncn(Cc4ccc(F)cc4)c3cc2c(=O)[nH]1 | {
"ESOL (logS)": -12.326767600000004,
"LogP": 4.240600000000003,
"Molecular Weight": 604.7080000000002,
"QED": 0.26782775105185536
} | C31H33FN6O4S | ['[4*]CCC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CC[C@@H]([15*])C1', '[5*]N(C)C', '[9*]n1cnc2cc3nc([14*])[nH]c(=O)c3cc21', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CC[C@@H]([15*])C1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N(C)C', '[5*]N1CC[C@@H]([15*])C1', ['5', '15']], ['[8*]C[8*]', '[9*]n1cnc2cc3nc([14*])[nH]c(=O)c3cc21', ['8', '9']], ['[8*]C[... |
CS(=O)(=O)c1cccc(-c2csc3ncnc(Nc4ccncn4)c23)c1 | {
"ESOL (logS)": -6.659541600000001,
"LogP": 3.2954000000000008,
"Molecular Weight": 383.4580000000001,
"QED": 0.57723299815183
} | C17H13N5O2S2 | ['[16*]c1cccc(S(C)(=O)=O)c1', '[14*]c1ncnc2scc([16*])c12', '[5*]N[5*]', '[14*]c1ccncn1'] | [['[5*]N[5*]', '[14*]c1ncnc2scc([16*])c12', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccncn1', ['5', '14']], ['[16*]c1cccc(S(C)(=O)=O)c1', '[14*]c1ncnc2scc([16*])c12', ['16', '16']]] |
CCCc1c(C(=O)OCC)[nH]c(-c2ccc(-c3[nH]c(C(=O)OCC)c(CCC)c3C(=O)OCC)s2)c1C(=O)OCC | {
"ESOL (logS)": -17.112146400000004,
"LogP": 6.3501000000000065,
"Molecular Weight": 586.7070000000003,
"QED": 0.16468697573101757
} | C30H38N2O8S | ['[8*]CCC', '[14*]c1[nH]c([14*])c([16*])c1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC', '[14*]c1ccc([14*])s1', '[14*]c1[nH]c([14*])c([16*])c1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC', '[8*]CCC', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4... |
CCCCCCCC[C@@]1(C)SC(=O)C=C1OC | {
"ESOL (logS)": -9.860370200000002,
"LogP": 4.299400000000004,
"Molecular Weight": 256.411,
"QED": 0.6056502570912462
} | C14H24O2S | ['[8*]CCCCCCCC', '[13*][C@@]1(C)SC(=O)C=C1OC'] | [['[8*]CCCCCCCC', '[13*][C@@]1(C)SC(=O)C=C1OC', ['8', '13']]] |
CCOC(C)c1noc(CN2CCOC(c3nc(C)n[nH]3)C2)n1 | {
"ESOL (logS)": -6.4199734,
"LogP": 1.16712,
"Molecular Weight": 322.369,
"QED": 0.8451925663708703
} | C14H22N6O3 | ['[4*]CC', '[3*]O[3*]', '[4*]C([8*])C', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[14*]c1nc(C)n[nH]1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[5*]N1CCOC([13*])C1', '[14*]c1nc(C)n[nH]1', ['13', '14']]] |
CCCc1nc(-c2ccccc2)c(CNCCCN2CCN(c3ccc(OC)cc3)CC2)o1 | {
"ESOL (logS)": -13.200286200000004,
"LogP": 4.604600000000004,
"Molecular Weight": 448.6110000000003,
"QED": 0.4326870246622084
} | C27H36N4O2 | ['[8*]CCC', '[14*]c1nc([14*])c([14*])o1', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CCC', '[14*]c1nc([14*])c([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]... |
Cc1nc(COc2cc(Cl)ccc2C(N)=O)oc1C | {
"ESOL (logS)": -5.862734400000001,
"LogP": 2.6227400000000003,
"Molecular Weight": 280.711,
"QED": 0.9335888043507177
} | C13H13ClN2O3 | ['[14*]c1nc(C)c(C)o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[6*]C(N)=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(C)c(C)o1', ['8', '14']]] |
COc1ccc(NNC(=S)Nc2ccc(-c3nnc(S)o3)cc2)cc1 | {
"ESOL (logS)": -7.2383326,
"LogP": 3.3474000000000004,
"Molecular Weight": 373.4630000000001,
"QED": 0.3078606917643254
} | C16H15N5O2S2 | ['[3*]OC', '[5*]NC(=S)NNc1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[14*]c1nnc(S)o1'] | [['[3*]OC', '[5*]NC(=S)NNc1ccc([16*])cc1', ['3', '16']], ['[5*]NC(=S)NNc1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1nnc(S)o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1nn(C)c(C)c1CC(=O)Nc1cccc(Cn2ccnc2)c1 | {
"ESOL (logS)": -6.700732200000001,
"LogP": 2.4629400000000006,
"Molecular Weight": 323.40000000000003,
"QED": 0.7842624643377046
} | C18H21N5O | ['[16*]c1c(C)nn(C)c1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C(C)(C)C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1OC | {
"ESOL (logS)": -11.936635400000004,
"LogP": 6.197720000000007,
"Molecular Weight": 549.6890000000002,
"QED": 0.37736245960179327
} | C31H35NO6S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1[C@H]([13*])CC=C(C(=O)O)[C@@H]1[13*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C', '[12*]S(=O)(=O)c1ccc(C)cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1[C@H]([13*])CC=C(C(=O)O)[C@@H]1[13*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[5*]N1[C@H]([13*])CC=C(C(=O)O)[C@@H]1[13*]', '[16*]c1ccc([16... |
CNC(=O)c1cccc(NC(=O)c2ccc(C)c(F)c2)c1 | {
"ESOL (logS)": -5.301089800000001,
"LogP": 2.7460200000000015,
"Molecular Weight": 286.306,
"QED": 0.9111588770177989
} | C16H15FN2O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)c(F)c1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(F)c1', ['6', '16']]] |
Cc1sc(NC(=O)c2ccc(C[NH3+])o2)c(C#N)c1C | {
"ESOL (logS)": -4.526320799999999,
"LogP": 1.8238199999999996,
"Molecular Weight": 276.341,
"QED": 0.8949720399821193
} | C13H14N3O2S+ | ['[14*]c1sc(C)c(C)c1C#N', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[8*]C[NH3+]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc(C)c(C)c1C#N', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]C[NH3+]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
O=C(NCC1CC1)C1CN(C(=O)c2ccnnc2)CC12CCOCC2 | {
"ESOL (logS)": -5.088481000000001,
"LogP": 0.8715999999999993,
"Molecular Weight": 344.41500000000025,
"QED": 0.8761260532568536
} | C18H24N4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1', '[5*]N1CC([15*])C2(CCOCC2)C1', '[1*]C([6*])=O', '[16*]c1ccnnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C2(CCOCC2)C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C2(CCOCC2)C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccnnc1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CC(C)c1noc(CCC(=O)NCC2CCOC2)n1 | {
"ESOL (logS)": -6.3467687999999995,
"LogP": 1.2783,
"Molecular Weight": 267.32899999999995,
"QED": 0.8397228580680579
} | C13H21N3O3 | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']]] |
O=C(Cc1ccc(-c2ccccc2)cc1)OC[C@@H]1O[C@@H]2O[C@@H]3[C@H](CO)O[C@H](O[C@@H]4[C@H](CO)O[C@H](O[C@@H]5[C@H](CO)O[C@H](O[C@@H]6[C@H](CO)O[C@H](O[C@@H]7[C@H](CO)O[C@H](O[C@@H]8[C@H](CO)O[C@H](O[C@@H]9[C@H](CO)O[C@H](O[C@H]1[C@H](O)[C@@H]2O)[C@@H](O)[C@H]9O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]5O)[... | {
"ESOL (logS)": -4.956584199999982,
"LogP": -13.945800000000041,
"Molecular Weight": 1491.3610000000015,
"QED": 0.08776220859079176
} | C62H90O41 | ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O[C@H]6[C@H](O)[C@H](O)[C@@H](O[C@H]7[C@H](O)[C@H](O)[C@@H](O[C@H]8[C@H](O)[C@H](O)[C@@H](O[C@H]9[C@H](O)[C@H](O)[C@@H](O[C... | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@@H]1O[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O[C@H]6[C@H](O)[C@H](O)[C@@H](O[C@H]7[C@H](O)[C@H](O)[C@@H](O[C@H]8[C@H](O)[C@H](O)[C@@H](O[C@H]9[C@H](O)[C@H... |
O=C(COc1ccc(/C=C2\SC(=O)NC2=O)cc1)Nc1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -8.007211400000003,
"LogP": 3.820500000000002,
"Molecular Weight": 406.822,
"QED": 0.7372343301080753
} | C18H12ClFN2O4S | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1SC(=O)NC1=O', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C1SC(=O)NC1=O', ['7', '7']]] |
CC(=O)/C=C/[C@@]1(O)[C@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)CC1(C)C | {
"ESOL (logS)": -4.096688200000003,
"LogP": -1.5252999999999979,
"Molecular Weight": 404.45600000000013,
"QED": 0.2993003750009554
} | C19H32O9 | ['[7*]=CC(C)=O', '[7*]=C[C@@]1(O)[C@H](C)[C@H]([15*])[C@@H](O)CC1(C)C', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[7*]=C[C@@]1(O)[C@H](C)[C@H]([15*])[C@@H](O)CC1(C)C', ['3', '15']], ['[7*]=CC(C)=O', '[7*]=C[C@@]1(O)[C@H](C)[C@H]([15*])[C@@H](O)CC1(C)C', ['7', '7']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', ... |
COc1ccc(Br)cc1CNCc1c(C(=O)O)c(C)n(Cc2ccccc2C)c1C | {
"ESOL (logS)": -11.575727800000005,
"LogP": 5.220760000000005,
"Molecular Weight": 471.39500000000027,
"QED": 0.473019605827818
} | C24H27BrN2O3 | ['[3*]OC', '[16*]c1ccc(Br)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1c(C)c([16*])c([16*])c1C', '[6*]C(=O)O', '[8*]C[8*]', '[16*]c1ccccc1C'] | [['[3*]OC', '[16*]c1ccc(Br)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[9*]n1c(C)c([16*])c([16*])c1C', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(C)c([16*])c([16*])c1C', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1[16*]', ['8', '16']], ['[4*]C[8*]'... |
CC(CO)(CO)NCc1ccc2cc3ccccc3cc2c1.Cl | {
"ESOL (logS)": -7.247477600000001,
"LogP": 3.2477000000000014,
"Molecular Weight": 331.843,
"QED": 0.6290280527396876
} | C19H22ClNO2 | ['[4*]C(C)(CO)CO', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2cc3ccccc3cc2c1', 'Cl'] | [['[4*]C(C)(CO)CO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2cc3ccccc3cc2c1', ['8', '16']]] |
COC(=O)c1ccc(C(=O)Nc2cccc3[nH]ccc23)cc1 | {
"ESOL (logS)": -5.575006000000001,
"LogP": 3.206800000000001,
"Molecular Weight": 294.31000000000006,
"QED": 0.7285987586192266
} | C17H14N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2[nH]ccc12'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2[nH]ccc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCCCc1n[nH]c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | {
"ESOL (logS)": -10.1769316,
"LogP": 3.8884000000000016,
"Molecular Weight": 402.458,
"QED": 0.4111469256760143
} | C22H22N6O2 | ['[8*]CCCC', '[14*]c1n[nH]c([14*])c1[16*]', '[6*]C(=O)O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1nn[nH]n1'] | [['[6*]C(=O)O', '[14*]c1n[nH]c([14*])c1[16*]', ['6', '14']], ['[8*]CCCC', '[14*]c1n[nH]c([14*])c1[16*]', ['8', '14']], ['[8*]C[8*]', '[14*]c1n[nH]c([14*])c1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nn[nH]n1', '[16*]c1ccccc1[16*]', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1... |
O=C(NCCCO)c1cc(-c2cccnc2)nc2ccccc12 | {
"ESOL (logS)": -6.5672586000000015,
"LogP": 2.4090000000000007,
"Molecular Weight": 307.35300000000007,
"QED": 0.7098350583097909
} | C18H17N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCO', '[14*]c1cc([16*])c2ccccc2n1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[16*]c1cccnc1', ['14', '16']]] |
Cc1nc(C(=O)N(C)CCc2nc3c(C)cccc3[nH]2)cs1 | {
"ESOL (logS)": -6.278459000000001,
"LogP": 2.950940000000001,
"Molecular Weight": 314.414,
"QED": 0.8051198321476649
} | C16H18N4OS | ['[14*]c1csc(C)n1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC[8*]', '[14*]c1nc2c(C)cccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc(C)n1', ['6', '14']], ['[4*]CC[8*]', '[14*]c1nc2c(C)cccc2[nH]1', ['8', '14']]] |
c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCCNCCCNCCC1 | {
"ESOL (logS)": -5.920750000000005,
"LogP": 1.1960000000000057,
"Molecular Weight": 530.8500000000003,
"QED": 0.34686672794292056
} | C30H58N8 | ['[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCCNCCNCCCNCC1', '[4*]C[8*]', '[5*]N1CCCNCCCNCCCNCCC1'] | [['[4*]C[8*]', '[5*]N1CCCNCCNCCCNCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCNCCCNCCCNCCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)(C)OC(=O)c1nccc(CC(=O)c2cccs2)c1N | {
"ESOL (logS)": -6.268847600000001,
"LogP": 3.1060000000000008,
"Molecular Weight": 318.398,
"QED": 0.6916232183310234
} | C16H18N2O3S | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nccc([16*])c1N', '[6*]C(=O)C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nccc([16*])c1N', ['6', '14']], ['[6*]C(=O)C[8*]', '[14*]c1cccs1', ['6', '14']], ['[6*]C(=O)C[8*]', '[14*]c1nccc([16*])c1N', ['8', '16']]] |
CC(=O)N1CCCC(COc2ccc(F)cc2)C1 | {
"ESOL (logS)": -5.0377562000000005,
"LogP": 2.463000000000001,
"Molecular Weight": 251.301,
"QED": 0.8255536608768046
} | C14H18FNO2 | ['[1*]C(C)=O', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(C)=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
NC(=O)CCN(C(=O)Cc1cccc2ccccc12)c1ccccc1 | {
"ESOL (logS)": -8.2161656,
"LogP": 3.2909000000000015,
"Molecular Weight": 332.4030000000001,
"QED": 0.7526625607193407
} | C21H20N2O2 | ['[4*]CCC(N)=O', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc2ccccc12', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
CCC(=O)c1ccc(OCC(=O)C(C#N)c2nc(C)cc(C)n2)cc1 | {
"ESOL (logS)": -8.568844400000001,
"LogP": 2.9414200000000017,
"Molecular Weight": 337.379,
"QED": 0.721190506673122
} | C19H19N3O3 | ['[6*]C(=O)CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(=O)C([8*])C#N', '[14*]c1nc(C)cc(C)n1'] | [['[3*]O[3*]', '[4*]CC(=O)C([8*])C#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)CC', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC(=O)C([8*])C#N', '[14*]c1nc(C)cc(C)n1', ['8', '14']]] |
Cc1ccccc1[C@H](C)NC(=O)[C@@H](C)N1CCN(Cc2cccnc2)CC1 | {
"ESOL (logS)": -7.969673400000001,
"LogP": 2.7735200000000013,
"Molecular Weight": 366.5090000000001,
"QED": 0.8540515412837136
} | C22H30N4O | ['[16*]c1ccccc1C', '[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*][C@H]([8*])C', '[16*]c1ccccc1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=C(Cc1ccc[nH]1)NCc1ccc(-n2ccnc2)c(F)c1 | {
"ESOL (logS)": -6.444582200000001,
"LogP": 2.1984000000000004,
"Molecular Weight": 298.321,
"QED": 0.75826448336733
} | C16H15FN4O | ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', '[9*]n1ccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])c(F)c1', ['9', '16']]] |
COc1ccc2c(CN3CCC4(CC3)OCCCO4)cn(C/C=C/c3ccccc3)c2c1 | {
"ESOL (logS)": -9.840045800000002,
"LogP": 5.092300000000005,
"Molecular Weight": 432.5640000000001,
"QED": 0.5434577399392349
} | C27H32N2O3 | ['[3*]OC', '[9*]n1cc([16*])c2ccc([16*])cc21', '[4*]C[8*]', '[5*]N1CCC2(CC1)OCCCO2', '[7*]=CC[8*]', '[7*]=Cc1ccccc1'] | [['[3*]OC', '[9*]n1cc([16*])c2ccc([16*])cc21', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC2(CC1)OCCCO2', ['4', '5']], ['[7*]=CC[8*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[7*]=CC[8*]', '[9*]n1cc([16*])c2ccc([16*])cc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([16*])c2ccc([16*])cc21', ['8', '16']]] |
O=C(Cn1ccc(C(F)(F)F)n1)N1CCCC1c1cccs1 | {
"ESOL (logS)": -5.934024400000001,
"LogP": 3.3271000000000024,
"Molecular Weight": 329.347,
"QED": 0.8662229878417307
} | C14H14F3N3OS | ['[1*]C(=O)C[8*]', '[9*]n1ccc([14*])n1', '[8*]C(F)(F)F', '[5*]N1CCCC1[13*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1ccc([14*])n1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1cccs1', ['13', '14']]] |
Cc1cccc(C)c1-c1cc(-c2nc(C)c(C)[nH]2)ccc1-c1ccncc1 | {
"ESOL (logS)": -7.858317200000004,
"LogP": 6.039380000000006,
"Molecular Weight": 353.46900000000005,
"QED": 0.48771392495548527
} | C24H23N3 | ['[16*]c1c(C)cccc1C', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nc(C)c(C)[nH]1', '[16*]c1ccncc1'] | [['[14*]c1nc(C)c(C)[nH]1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']], ['[16*]c1c(C)cccc1C', '[16*]c1ccc([16*])c([16*])c1', ['16', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccncc1', ['16', '16']]] |
COc1ccccc1CCNC(C#N)c1cccnc1 | {
"ESOL (logS)": -7.1743818,
"LogP": 2.4871800000000004,
"Molecular Weight": 267.332,
"QED": 0.8732410404339034
} | C16H17N3O | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C([8*])C#N', '[16*]c1cccnc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C([8*])C#N', '[16*]c1cccnc1', ['8', '16']]] |
COc1cc(OC)c(OC)cc1CNC(=O)Cc1ccccc1F | {
"ESOL (logS)": -8.464377800000001,
"LogP": 2.710400000000001,
"Molecular Weight": 333.359,
"QED": 0.8463671841937228
} | C18H20FNO4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', '[3*]OC', '[3*]OC', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[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']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc([16*])c([16*])cc1[16*]', [... |
CCC(=O)NCc1nnnn1-c1ccc(C)c(C)c1 | {
"ESOL (logS)": -4.8341047999999995,
"LogP": 1.3053399999999997,
"Molecular Weight": 259.313,
"QED": 0.8980194225029782
} | C13H17N5O | ['[1*]C(=O)CC', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc(C)c(C)c1', ['9', '16']]] |
COc1cc(OC)c2c(-c3ccc(OC)c(O)c3)cc(=O)oc2c1 | {
"ESOL (logS)": -6.384166000000002,
"LogP": 3.1914000000000016,
"Molecular Weight": 328.3200000000001,
"QED": 0.7411490564145876
} | C18H16O6 | ['[3*]OC', '[16*]c1cc([16*])c2c([16*])cc(=O)oc2c1', '[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c2c([16*])cc(=O)oc2c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c2c([16*])cc(=O)oc2c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[16*]c1cc([16*])c2c([16*])cc(=O)oc2c1', '[16*]c1ccc([16*])c(O)c1', ['16', '16']]] |
OC(c1cccc(C(F)(F)F)c1)c1nnc(-c2ccccc2)o1 | {
"ESOL (logS)": -6.133047000000001,
"LogP": 3.837100000000002,
"Molecular Weight": 320.27000000000004,
"QED": 0.7964381451802355
} | C16H11F3N2O2 | ['[8*]C([8*])O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1'] | [['[8*]C([8*])O', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C([8*])O', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(OCC(=O)Nc2ccnc3ccccc23)cc1 | {
"ESOL (logS)": -7.176056400000001,
"LogP": 3.2609000000000012,
"Molecular Weight": 308.33700000000005,
"QED": 0.7856708952990327
} | C18H16N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccnc2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccnc2ccccc12', ['5', '16']]] |
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC(F)(F)F)ncc2C(F)(F)F)c1 | {
"ESOL (logS)": -12.387838200000004,
"LogP": 5.6742000000000035,
"Molecular Weight": 609.5310000000004,
"QED": 0.2213102063781461
} | C27H25F6N7O3 | ['[1*]C(=O)C=C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCN([5*])CC1', '[1*]C(C)=O', '[3*]OC(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C(=O)C=C', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '... |
Cc1csc(SC(C)C(=O)Nc2ccc(F)cc2Cl)n1 | {
"ESOL (logS)": -7.270081000000002,
"LogP": 4.3633200000000025,
"Molecular Weight": 330.83700000000005,
"QED": 0.8466474601564362
} | C13H12ClFN2OS2 | ['[14*]c1nc(C)cs1', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1Cl', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(C)cs1', ['11', '14']]] |
N#CC(NC(=O)Cc1cccs1)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -5.778341200000001,
"LogP": 2.40038,
"Molecular Weight": 300.3390000000001,
"QED": 0.9408635672738577
} | C15H12N2O3S | ['[4*]C([8*])C#N', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1cccs1', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C([8*])C#N', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
Nc1nc(C(=O)Nc2cc(-c3ccc(OC4CCNC4)nc3)ccc2Cl)co1 | {
"ESOL (logS)": -7.227071600000001,
"LogP": 2.965200000000001,
"Molecular Weight": 399.8380000000001,
"QED": 0.6035791853807
} | C19H18ClN5O3 | ['[14*]c1coc(N)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[15*]C1CCNC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCNC1', ['3', '15']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1coc(N)n1', ['6', '14']], ['[16*]c1ccc(Cl)c([16*])c1', '[14*]c1ccc([16*])cn1', ['16', '16']]] |
O=C1NC(=O)c2ccc([N+](=O)[O-])cc2/C1=C/Nc1ccc(CN2CCCCC2)cc1 | {
"ESOL (logS)": -7.613271400000004,
"LogP": 3.303700000000002,
"Molecular Weight": 406.4420000000003,
"QED": 0.3416686908379502
} | C22H22N4O4 | ['[5*]N/C=C1\\C(=O)NC(=O)c2ccc([N+](=O)[O-])cc21', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCCCC1'] | [['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N/C=C1\\C(=O)NC(=O)c2ccc([N+](=O)[O-])cc21', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cc(C)c(/N=C/N(C)C)c(C)c1.Cl | {
"ESOL (logS)": -4.710544000000002,
"LogP": 3.2550600000000025,
"Molecular Weight": 226.751,
"QED": 0.5584846999075628
} | C12H19ClN2 | ['Cc1cc(C)c(/N=C/N(C)C)c(C)c1', 'Cl'] | [] |
CC[C@@H](CC[NH3+])CCc1nc2c(C)cccc2s1 | {
"ESOL (logS)": -7.7284436,
"LogP": 3.195520000000002,
"Molecular Weight": 263.43,
"QED": 0.8539924963560892
} | C15H23N2S+ | ['[8*]CC[C@@H](CC)CC[NH3+]', '[14*]c1nc2c(C)cccc2s1'] | [['[8*]CC[C@@H](CC)CC[NH3+]', '[14*]c1nc2c(C)cccc2s1', ['8', '14']]] |
CC1CCCCC1NC(=O)Cn1nnc2ccccc21 | {
"ESOL (logS)": -4.7580884,
"LogP": 2.1262,
"Molecular Weight": 272.35200000000003,
"QED": 0.930763172884017
} | C15H20N4O | ['[15*]C1CCCCC1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1C', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc21', ['8', '9']]] |
CC1CCc2nc3ncn(CCN4CCOCC4)c(=O)c3cc2C1 | {
"ESOL (logS)": -4.4867342,
"LogP": 1.2484999999999995,
"Molecular Weight": 328.41600000000005,
"QED": 0.8485338728432539
} | C18H24N4O2 | ['[9*]n1cnc2nc3c(cc2c1=O)CC(C)CC3', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC[8*]', '[9*]n1cnc2nc3c(cc2c1=O)CC(C)CC3', ['8', '9']]] |
O=C(c1ccc(Oc2ncccc2C(=O)NCCc2cccs2)cc1)c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -11.296511600000002,
"LogP": 5.015200000000004,
"Molecular Weight": 468.53800000000007,
"QED": 0.31195923220969407
} | C26H20N4O3S | ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C([6*])=O', '[14*]c1nc2ccccc2[nH]1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '... |
CC12CCC(C[N+](C)(CCC[N+](C)(C)C)C1)C2(C)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-] | {
"ESOL (logS)": -7.532229000000003,
"LogP": 1.1714000000000033,
"Molecular Weight": 490.68500000000023,
"QED": 0.3077591334767763
} | C19H42N2O8S2 | ['[5*][N+]1(C)CC2CCC(C)(C1)C2(C)C', '[4*]CCC[4*]', '[5*][N+](C)(C)C', 'COS(=O)(=O)[O-]', 'COS(=O)(=O)[O-]'] | [['[4*]CCC[4*]', '[5*][N+]1(C)CC2CCC(C)(C1)C2(C)C', ['4', '5']], ['[4*]CCC[4*]', '[5*][N+](C)(C)C', ['4', '5']]] |
CCCC1(C(=O)O)CCCc2c1[nH]c1c(F)ccc(C#N)c21 | {
"ESOL (logS)": -5.949677000000001,
"LogP": 3.637480000000002,
"Molecular Weight": 300.333,
"QED": 0.9081733158094611
} | C17H17FN2O2 | ['CCCC1(C(=O)O)CCCc2c1[nH]c1c(F)ccc(C#N)c21'] | [] |
O=C(c1cccnc1)N(CCO)Cc1cc(Br)ccc1F | {
"ESOL (logS)": -7.1150612,
"LogP": 2.6179000000000006,
"Molecular Weight": 353.191,
"QED": 0.8992392530703178
} | C15H14BrFN2O2 | ['[1*]C([6*])=O', '[16*]c1cccnc1', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]C[8*]', '[16*]c1cc(Br)ccc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc(Br)ccc1F', ['8', '16']]] |
Cc1cc(C2CCN(C(=O)C(C)Oc3ccccc3)CC2)[nH]n1 | {
"ESOL (logS)": -6.300806800000001,
"LogP": 2.8916200000000005,
"Molecular Weight": 313.40100000000007,
"QED": 0.9439765847946767
} | C18H23N3O2 | ['[14*]c1cc(C)n[nH]1', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[14*]c1cc(C)n[nH]1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CC(Sc1nnc(NC2CC2)s1)C(=O)Nc1ccccc1 | {
"ESOL (logS)": -7.774717600000001,
"LogP": 3.231700000000002,
"Molecular Weight": 320.443,
"QED": 0.7999500400229697
} | C14H16N4OS2 | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[15*]C1CC1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
CCNC(=O)[C@H](CCC(=O)O)NC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cccc(C)c4)c(F)c3)ccn2)c1 | {
"ESOL (logS)": -14.851949200000002,
"LogP": 5.059820000000002,
"Molecular Weight": 602.6230000000003,
"QED": 0.13137771709050122
} | C31H31FN6O6 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1'] | [['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]CC', '[5*]N[5*... |
C[C@H]1CCC[C@@](C#N)([C@](C)(O)C2CC2)C1 | {
"ESOL (logS)": -4.213877800000001,
"LogP": 2.8674800000000014,
"Molecular Weight": 207.31699999999998,
"QED": 0.7563159885088488
} | C13H21NO | ['[15*][C@]1(C#N)CCC[C@H](C)C1', '[8*]C([8*])(C)O', '[15*]C1CC1'] | [['[8*]C([8*])(C)O', '[15*][C@]1(C#N)CCC[C@H](C)C1', ['8', '15']], ['[8*]C([8*])(C)O', '[15*]C1CC1', ['8', '15']]] |
COC1CCCC1OC(=O)CCc1ccc2c(c1)OCCCO2 | {
"ESOL (logS)": -7.017843000000002,
"LogP": 2.8912000000000013,
"Molecular Weight": 320.38500000000016,
"QED": 0.780919728624499
} | C18H24O5 | ['[3*]OC', '[15*]C1CCCC1[15*]', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc2c(c1)OCCCO2'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[15*]C1CCCC1[15*]', ['3', '15']], ['[3*]O[3*]', '[15*]C1CCCC1[15*]', ['3', '15']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc2c(c1)OCCCO2', ['8', '16']]] |
COc1ccc(-n2cnnc2SCc2cnc(-c3ccccc3)s2)cc1 | {
"ESOL (logS)": -9.132858600000002,
"LogP": 4.6917000000000035,
"Molecular Weight": 380.49800000000005,
"QED": 0.4542325072726437
} | C19H16N4OS2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1cnnc1[14*]', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[9*]n1cnnc1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']], ['[14*]c1cnc([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(/C=C/c1cccnc1)c1ccc(NCc2cn(Cc3ccc(C(F)(F)F)cc3)nn2)cc1 | {
"ESOL (logS)": -11.477962600000003,
"LogP": 5.248400000000004,
"Molecular Weight": 463.46300000000014,
"QED": 0.28553360965728525
} | C25H20F3N5O | ['[6*]C(=O)C=[7*]', '[7*]=Cc1cccnc1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1cccnc1', ['7', '7']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]C[8*]', '[16*... |
Nc1nc(C#CC(O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -2.9700371999999997,
"LogP": -0.8949000000000005,
"Molecular Weight": 397.3910000000001,
"QED": 0.35308011129404426
} | C19H19N5O5 | ['[8*]C(O)C#Cc1nc(N)c2ncn([9*])c2n1', '[16*]c1ccccc1', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[8*]C(O)C#Cc1nc(N)c2ncn([9*])c2n1', '[16*]c1ccccc1', ['8', '16']], ['[8*]C(O)C#Cc1nc(N)c2ncn([9*])c2n1', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
COc1ccc(NC(=O)N2CCc3sccc3C2)cn1 | {
"ESOL (logS)": -4.5114290000000015,
"LogP": 2.741900000000001,
"Molecular Weight": 289.36,
"QED": 0.9245683560016125
} | C14H15N3O2S | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCc2sccc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2sccc2C1', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']]] |
CCC(=O)C1=CCCCC1S(=O)(=O)Cc1ccc(F)cc1Cl | {
"ESOL (logS)": -7.9066740000000015,
"LogP": 3.851900000000003,
"Molecular Weight": 344.83500000000004,
"QED": 0.814752238225369
} | C16H18ClFO3S | ['[8*]CS(=O)(=O)C1CCCC=C1C(=O)CC', '[16*]c1ccc(F)cc1Cl'] | [['[8*]CS(=O)(=O)C1CCCC=C1C(=O)CC', '[16*]c1ccc(F)cc1Cl', ['8', '16']]] |
c1csc(-c2noc(CN3CCCC3Cn3cccn3)n2)c1 | {
"ESOL (logS)": -6.7087883999999995,
"LogP": 2.6592000000000002,
"Molecular Weight": 315.402,
"QED": 0.7242165323038824
} | C15H17N5OS | ['[14*]c1cccs1', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N1CCCC1[13*]', '[8*]C[8*]', '[9*]n1cccn1'] | [['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1cccs1', '[14*]c1noc([14*])n1', ['14', '14']]] |
CC(=O)Nc1ccc(NC(=O)c2csc(-n3cccc3)n2)cc1 | {
"ESOL (logS)": -6.3425972,
"LogP": 3.1445000000000007,
"Molecular Weight": 326.38100000000003,
"QED": 0.773107392414463
} | C16H14N4O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[9*]n1cccc1'] | [['[1*]C(C)=O', '[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*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[9*]n1cccc1', '[14*]c1csc([14*])n1', ['9', '14']]] |
CC[C@@H](CSC)N(C)C(=O)N[C@H](C)c1c(F)cccc1Cl | {
"ESOL (logS)": -8.869359400000004,
"LogP": 4.323100000000004,
"Molecular Weight": 332.87200000000007,
"QED": 0.8408590887328102
} | C15H22ClFN2OS | ['[4*]C[C@@H]([4*])CC', '[11*]SC', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1c(F)cccc1Cl'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([4*])CC', '[5*]N([5*])C', ['4', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])CC', '[11*]SC', ['4', '11']], ['[4*][C@@H]([8*])C', '[16*]c1c(F)cccc1Cl', ['8', '16']]] |
CCCC[C@H](NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 | {
"ESOL (logS)": -14.8330262,
"LogP": 1.601500000000001,
"Molecular Weight": 571.6260000000001,
"QED": 0.11590712541143756
} | C25H39F2N7O6 | ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CC(F)(F)C[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)CN=[N+]=[N-]', '[5*]N[5*]', '[4*][C@@H](CC(C)C)C([6*])=O', '[13*][C@@]1(C)CO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N1CC(F)(F)C[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)CN=[N+]=[N-]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', [... |
N#CC1CN(C(=O)C2CCCO2)CCN1Cc1ccccc1 | {
"ESOL (logS)": -4.535366199999999,
"LogP": 1.4019799999999991,
"Molecular Weight": 299.3739999999999,
"QED": 0.846418015595458
} | C17H21N3O2 | ['[5*]N1CCN([5*])C(C#N)C1', '[1*]C([6*])=O', '[13*]C1CCCO1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])C(C#N)C1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])C(C#N)C1', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCNS(=O)(=O)C1CCN(c2cc(C#N)ccc2C(F)(F)F)C1 | {
"ESOL (logS)": -5.943544800000001,
"LogP": 2.0950800000000003,
"Molecular Weight": 347.362,
"QED": 0.9051916331570339
} | C14H16F3N3O2S | ['[4*]CC', '[5*]N[5*]', '[5*]N1CCC(S([12*])(=O)=O)C1', '[16*]c1ccc(C#N)cc1[16*]', '[8*]C(F)(F)F'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC(S([12*])(=O)=O)C1', ['5', '12']], ['[5*]N1CCC(S([12*])(=O)=O)C1', '[16*]c1ccc(C#N)cc1[16*]', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(C#N)cc1[16*]', ['8', '16']]] |
N#CCCCC1(CCCC#N)OCCO1 | {
"ESOL (logS)": -6.641091999999999,
"LogP": 2.11726,
"Molecular Weight": 208.26099999999997,
"QED": 0.6268955812839976
} | C11H16N2O2 | ['[8*]CCCC#N', '[13*]C1([13*])OCCO1', '[8*]CCCC#N'] | [['[8*]CCCC#N', '[13*]C1([13*])OCCO1', ['8', '13']], ['[8*]CCCC#N', '[13*]C1([13*])OCCO1', ['8', '13']]] |
COc1ccc(CNc2nnc(N3CCCCC3)c3ccc(C#N)cc23)cc1Cl.Cl | {
"ESOL (logS)": -9.101307600000004,
"LogP": 5.187680000000005,
"Molecular Weight": 444.36600000000004,
"QED": 0.584173557881527
} | C22H23Cl2N5O | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nnc([14*])c2cc(C#N)ccc12', '[5*]N1CCCCC1', 'Cl'] | [['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])c2cc(C#N)ccc12', ['5', '14']], ['[5*]N1CCCCC1', '[14*]c1nnc([14*])c2cc(C#N)ccc12', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(Cl)c1', ['8', '16']]] |
Cc1cc(C)[n+](CCc2ccccc2C)c(C)c1 | {
"ESOL (logS)": -5.724096400000001,
"LogP": 3.4504800000000024,
"Molecular Weight": 240.37000000000003,
"QED": 0.723492360226389
} | C17H22N+ | ['[8*]CC[n+]1c(C)cc(C)cc1C', '[16*]c1ccccc1C'] | [['[8*]CC[n+]1c(C)cc(C)cc1C', '[16*]c1ccccc1C', ['8', '16']]] |
Cc1noc2c1C(c1ccccc1Cl)SCC(=O)N2 | {
"ESOL (logS)": -4.226536200000002,
"LogP": 3.411120000000002,
"Molecular Weight": 294.76300000000003,
"QED": 0.8754931109777199
} | C13H11ClN2O2S | ['Cc1noc2c1C(c1ccccc1Cl)SCC(=O)N2'] | [] |
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