smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCc1n[nH]c(SCc2nnnn2-c2cc(C)ccc2F)n1 | {
"ESOL (logS)": -6.304138399999999,
"LogP": 2.08262,
"Molecular Weight": 319.36899999999997,
"QED": 0.7247912181401195
} | C13H14FN7S | ['[8*]CC', '[14*]c1n[nH]c([14*])n1', '[11*]S[11*]', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[16*]c1cc(C)ccc1F'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1cc(C)ccc1F', ['9', '16']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']]] |
O=C(Oc1ccc(N2CCOC2=O)cc1)c1cccc2[nH]ncc12 | {
"ESOL (logS)": -5.393890600000001,
"LogP": 2.7387000000000006,
"Molecular Weight": 323.308,
"QED": 0.5916025819507622
} | C17H13N3O4 | ['[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCOC1=O', '[16*]c1cccc2[nH]ncc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2[nH]ncc12', ['6', '16']], ['[10*]N1CCOC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CC(C)C(=O)N1c2ncnn2[C@@H](c2ccccc2)C[C@H]1c1ccccc1 | {
"ESOL (logS)": -6.464835800000002,
"LogP": 4.001500000000004,
"Molecular Weight": 346.4340000000001,
"QED": 0.7200988433805909
} | C21H22N4O | ['[1*]C(=O)C(C)C', '[5*]N1c2ncnn2[C@@H](c2ccccc2)C[C@H]1[13*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C)C', '[5*]N1c2ncnn2[C@@H](c2ccccc2)C[C@H]1[13*]', ['1', '5']], ['[5*]N1c2ncnn2[C@@H](c2ccccc2)C[C@H]1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
Cc1nc(SCC(=O)NC(C)c2ccco2)oc1C | {
"ESOL (logS)": -6.6801460000000015,
"LogP": 2.8539400000000015,
"Molecular Weight": 280.34900000000005,
"QED": 0.8528704433618894
} | C13H16N2O3S | ['[14*]c1nc(C)c(C)o1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])C', '[14*]c1ccco1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc(C)c(C)o1', ['11', '14']]] |
O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)OCCC3 | {
"ESOL (logS)": -21.020203399999993,
"LogP": 10.923299999999989,
"Molecular Weight": 709.7620000000001,
"QED": 0.11229426819501759
} | C42H46Cl2N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCCCCCCCC[4*]', '[5*]N[5*]', '[16*]c1c2c(nc3cc(Cl)ccc13)CCCC2', '[14*]c1nc2ccc([16*])cc2c2c1CCCO2', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c2c(nc3cc(Cl)ccc13)CCCC2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2c2c1CCCO2', ['6', '16']], ['[14*]c1nc2ccc([16*])cc2c2c1CCCO2', '[16*]c1c... |
C=CCN1C(=O)CCC12CCN(C(=O)CCOC)CC2 | {
"ESOL (logS)": -5.8315566,
"LogP": 1.1924999999999994,
"Molecular Weight": 280.368,
"QED": 0.7108910750759581
} | C15H24N2O3 | ['[8*]CC=C', '[5*]N1CCC2(CCC(=O)N2[10*])CC1', '[1*]C(=O)CC[4*]', '[3*]OC'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCC2(CCC(=O)N2[10*])CC1', ['1', '5']], ['[3*]OC', '[1*]C(=O)CC[4*]', ['3', '4']], ['[8*]CC=C', '[5*]N1CCC2(CCC(=O)N2[10*])CC1', ['8', '10']]] |
Cc1cc(Cl)ccc1OC(C)C(=O)Nc1c[nH]nc1C | {
"ESOL (logS)": -6.235417,
"LogP": 3.08594,
"Molecular Weight": 293.7540000000001,
"QED": 0.9100934960772818
} | C14H16ClN3O2 | ['[16*]c1ccc(Cl)cc1C', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1c[nH]nc1C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1c[nH]nc1C', ['5', '16']]] |
COC(=O)c1cccc(NC(=O)CSc2ccncc2)c1 | {
"ESOL (logS)": -6.655971000000001,
"LogP": 2.599000000000001,
"Molecular Weight": 302.35499999999996,
"QED": 0.6789513434301039
} | C15H14N2O3S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccncc1', ['11', '16']]] |
CC(=O)N(c1nc(CN(CC(C)O)c2ccccc2)cs1)C1CC1 | {
"ESOL (logS)": -8.684755600000003,
"LogP": 3.0458000000000016,
"Molecular Weight": 345.46800000000013,
"QED": 0.8378910182738837
} | C18H23N3O2S | ['[1*]C(C)=O', '[5*]N([5*])[5*]', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CC(C)O', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1c... |
Cn1c(C(=O)c2ccc(Cl)cc2)cnc1SCCCN1CCCCC1 | {
"ESOL (logS)": -9.724972200000003,
"LogP": 4.272600000000003,
"Molecular Weight": 377.9410000000003,
"QED": 0.40995845771471123
} | C19H24ClN3OS | ['[14*]c1cnc([14*])n1C', '[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', '[11*]S[11*]', '[4*]CCC[4*]', '[5*]N1CCCCC1'] | [['[4*]CCC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[6*]C([6*])=O', '[14*]c1cnc([14*])n1C', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1cnc([14*])n1C', ['11', '14']]] |
Cc1c(NCC(C)(C)C)cccc1C(=O)N1CCCC(CCO)C1 | {
"ESOL (logS)": -7.594626200000004,
"LogP": 3.6876200000000026,
"Molecular Weight": 332.48800000000017,
"QED": 0.8645009916018399
} | C20H32N2O2 | ['[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[4*]CC(C)(C)C', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[8*]CCO'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[4*]CC(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', ['6', '16']], ['[8*]CCO', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
O=C1NC(=S)NC(=O)C1=C(O)Nc1ccccc1 | {
"ESOL (logS)": -2.6096935999999995,
"LogP": 0.39899999999999913,
"Molecular Weight": 263.278,
"QED": 0.2682540132393279
} | C11H9N3O3S | ['[5*]NC(O)=C1C(=O)NC(=S)NC1=O', '[16*]c1ccccc1'] | [['[5*]NC(O)=C1C(=O)NC(=S)NC1=O', '[16*]c1ccccc1', ['5', '16']]] |
CS(=O)(=O)c1ccc(-c2c(C#N)c(N)nc(Sc3ccc(O)cc3)c2C#N)cc1 | {
"ESOL (logS)": -6.860154000000001,
"LogP": 3.334460000000001,
"Molecular Weight": 422.4910000000001,
"QED": 0.6519914062996792
} | C20H14N4O3S2 | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[14*]c1nc(N)c(C#N)c([16*])c1C#N', '[11*]S[11*]', '[16*]c1ccc(O)cc1'] | [['[11*]S[11*]', '[14*]c1nc(N)c(C#N)c([16*])c1C#N', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc(O)cc1', ['11', '16']], ['[16*]c1ccc(S(C)(=O)=O)cc1', '[14*]c1nc(N)c(C#N)c([16*])c1C#N', ['16', '16']]] |
O=C(NCc1cccnc1)C1=NN(c2ccccc2)C(=O)CN1 | {
"ESOL (logS)": -4.6638908,
"LogP": 0.6476999999999997,
"Molecular Weight": 309.32900000000006,
"QED": 0.8678927751820529
} | C16H15N5O2 | ['[1*]C(=O)C1=NN([10*])C(=O)CN1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=NN([10*])C(=O)CN1', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[1*]C(=O)C1=NN([10*])C(=O)CN1', '[16*]c1ccccc1', ['10', '16']]] |
CCc1c2c(nc3ccc(OC(=O)N4CCN(C(=O)CCCCCCCCCC(=O)NO)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC | {
"ESOL (logS)": -15.696303,
"LogP": 4.301300000000002,
"Molecular Weight": 717.8200000000003,
"QED": 0.07811958321758744
} | C38H47N5O9 | ['[8*]CC', '[16*]c1ccc2nc3c(c([16*])c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CCCCCCCCCC(=O)NO'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CCCCCCCCCC(=O)NO', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc2nc3c(c([16*])c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC', ['3', '16']], ['[8*]CC', '[16*]c1ccc2nc3c(c([16*])c2c1)Cn1c-3cc2c(c1=O)COC(=O... |
Fc1ccc(C2Nc3ccccc3C3C=CCC32)cc1 | {
"ESOL (logS)": -5.023938200000003,
"LogP": 4.652200000000003,
"Molecular Weight": 265.331,
"QED": 0.7398449514908281
} | C18H16FN | ['[16*]c1ccc(F)cc1', '[13*]C1Nc2ccccc2C2C=CCC12'] | [['[13*]C1Nc2ccccc2C2C=CCC12', '[16*]c1ccc(F)cc1', ['13', '16']]] |
Cn1cc(-c2ccnc(NCC3CCCCO3)n2)cn1 | {
"ESOL (logS)": -5.203310999999999,
"LogP": 1.8580999999999999,
"Molecular Weight": 273.3399999999999,
"QED": 0.9207586785244806
} | C14H19N5O | ['[16*]c1cnn(C)c1', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCCO1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[13*]C1CCCCO1', ['8', '13']], ['[14*]c1ccnc([14*])n1', '[16*]c1cnn(C)c1', ['14', '16']]] |
O=C(O)CC1CN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)C1 | {
"ESOL (logS)": -6.642296000000003,
"LogP": 4.030300000000003,
"Molecular Weight": 361.4850000000001,
"QED": 0.8972404735457071
} | C24H27NO2 | ['[8*]CC(=O)O', '[5*]N1CC([15*])C1', '[15*]C1CCC2(Cc3ccccc3Cc3ccccc32)C1'] | [['[5*]N1CC([15*])C1', '[15*]C1CCC2(Cc3ccccc3Cc3ccccc32)C1', ['5', '15']], ['[8*]CC(=O)O', '[5*]N1CC([15*])C1', ['8', '15']]] |
CC(C)(C)c1coc(C2COCCN2C2CCOCC2)n1 | {
"ESOL (logS)": -4.405621,
"LogP": 2.524400000000001,
"Molecular Weight": 294.395,
"QED": 0.8385737873402661
} | C16H26N2O3 | ['[8*]C(C)(C)C', '[14*]c1coc([14*])n1', '[5*]N1CCOCC1[13*]', '[15*]C1CCOCC1'] | [['[5*]N1CCOCC1[13*]', '[15*]C1CCOCC1', ['5', '15']], ['[8*]C(C)(C)C', '[14*]c1coc([14*])n1', ['8', '14']], ['[5*]N1CCOCC1[13*]', '[14*]c1coc([14*])n1', ['13', '14']]] |
COCC(O)CN(C)C(=O)c1ccc(Cl)c(N)c1 | {
"ESOL (logS)": -5.4658834,
"LogP": 1.0015,
"Molecular Weight": 272.732,
"QED": 0.7844039162896381
} | C12H17ClN2O3 | ['[3*]OC', '[4*]CC(O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c(N)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]CC(O)C[4*]', ['3', '4']], ['[4*]CC(O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(N)c1', ['6', '16']]] |
CCCC1(CCC)C[C@@H](NC(=O)Nc2cccc3c2ccc(=O)n3C)c2cccc(F)c2O1 | {
"ESOL (logS)": -10.250557400000005,
"LogP": 5.6619000000000055,
"Molecular Weight": 451.5420000000002,
"QED": 0.5077963178794306
} | C26H30FN3O3 | ['[8*]CCC', '[5*]N[C@@H]1CC([13*])([13*])Oc2c(F)cccc21', '[8*]CCC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc2c1ccc(=O)n2C'] | [['[1*]C([1*])=O', '[5*]N[C@@H]1CC([13*])([13*])Oc2c(F)cccc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2c1ccc(=O)n2C', ['5', '16']], ['[8*]CCC', '[5*]N[C@@H]1CC([13*])([13*])Oc2c(F)cccc21', ['8', '13']], ['[8*]CCC', '[5*]N[C@@H]1CC([13*])([13*])Oc2c(F)cccc21', ['8', '13']]] |
CCCCCC(=O)Nc1ccc(CN2CCOC2=O)cc1 | {
"ESOL (logS)": -8.545538600000002,
"LogP": 3.157600000000002,
"Molecular Weight": 290.363,
"QED": 0.7847015957071563
} | C16H22N2O3 | ['[1*]C(=O)CCCCC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[10*]N1CCOC1=O'] | [['[1*]C(=O)CCCCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[10*]N1CCOC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)c1 | {
"ESOL (logS)": -8.7451778,
"LogP": 2.5434,
"Molecular Weight": 416.9090000000001,
"QED": 0.7252110715978326
} | C21H25ClN4O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]... |
Cc1nc(NC(=O)c2ccc3c(c2)OCCO3)ccc1Cl | {
"ESOL (logS)": -4.8115042,
"LogP": 3.0669200000000014,
"Molecular Weight": 304.73299999999995,
"QED": 0.9260324203001871
} | C15H13ClN2O3 | ['[14*]c1ccc(Cl)c(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(Cl)c(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']]] |
CCN1CCN(C(=O)NC2Cc3ccccc3C2)CC1 | {
"ESOL (logS)": -3.762523,
"LogP": 1.5008999999999992,
"Molecular Weight": 273.38000000000005,
"QED": 0.8861713610420748
} | C16H23N3O | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1Cc2ccccc2C1'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[15*]C1Cc2ccccc2C1', ['5', '15']]] |
C=CCN(Cc1ccc(OC)cc1)C(=O)NCc1ncn(C)n1 | {
"ESOL (logS)": -7.663882399999999,
"LogP": 1.7214999999999998,
"Molecular Weight": 315.377,
"QED": 0.7897670286877627
} | C16H21N5O2 | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncn(C)n1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']]... |
CC(C)c1ccc(NC(=O)c2c(-c3ccc(Cl)cc3)ncnc2N2CCOCC2)cn1 | {
"ESOL (logS)": -8.567881200000004,
"LogP": 4.404300000000004,
"Molecular Weight": 437.9310000000002,
"QED": 0.6366199075555979
} | C23H24ClN5O2 | ['[8*]C(C)C', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncnc([14*])c1[16*]', '[16*]c1ccc(Cl)cc1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[14*]c1ncnc([14*])c1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncnc([14*])c1[16*]', ['6', '16']], ['[8*]C(C)C', '[14*]c1ccc([16*])cn1', ['8', '14']], ['[14*]c1ncnc([14*])c1[16*]', '[16*]c1ccc(Cl)cc1',... |
CC(C)C(NC(=O)N(C)CC1CCCO1)c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -7.1993304,
"LogP": 3.080400000000001,
"Molecular Weight": 330.43199999999996,
"QED": 0.8848979480729867
} | C18H26N4O2 | ['[4*]C([8*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[13*]C1CCCO1', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C([8*])C(C)C', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
Cc1noc(C(C)C)c1C(=O)NCCc1ccc(-n2cccn2)cc1 | {
"ESOL (logS)": -8.0388588,
"LogP": 3.2646200000000016,
"Molecular Weight": 338.411,
"QED": 0.7485422892727676
} | C19H22N4O2 | ['[14*]c1onc(C)c1[16*]', '[8*]C(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1onc(C)c1[16*]', ['6', '16']], ['[8*]C(C)C', '[14*]c1onc(C)c1[16*]', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C(c1cc(Cl)c[nH]1)N1CCCC1c1ccc(F)cc1 | {
"ESOL (logS)": -5.387229200000002,
"LogP": 3.784500000000002,
"Molecular Weight": 292.741,
"QED": 0.898118931143716
} | C15H14ClFN2O | ['[1*]C([6*])=O', '[14*]c1cc(Cl)c[nH]1', '[5*]N1CCCC1[13*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)c[nH]1', ['6', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1ccc(F)cc1', ['13', '16']]] |
CCOC(=O)C1(NCCn2cccn2)CCCCC1 | {
"ESOL (logS)": -6.624594399999999,
"LogP": 1.7386999999999992,
"Molecular Weight": 265.35699999999997,
"QED": 0.7960064547269318
} | C14H23N3O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', ['6', '15']], ['[4*]CC[8*]', '[9*]n1cccn1', ['8', '9']]] |
O=C(Oc1cc(O)c2c(=O)c3ccccc3oc2c1)c1cccc(Br)c1 | {
"ESOL (logS)": -6.392588400000001,
"LogP": 4.6335000000000015,
"Molecular Weight": 411.20700000000005,
"QED": 0.2956991985718322
} | C20H11BrO5 | ['[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1cc(O)c2c(=O)c3ccccc3oc2c1', '[16*]c1cccc(Br)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cc(O)c2c(=O)c3ccccc3oc2c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(Br)c1', ['6', '16']]] |
CC(C)(C)OC(=O)NCc1ccc(Br)cc1F | {
"ESOL (logS)": -5.283912800000001,
"LogP": 3.6129000000000024,
"Molecular Weight": 304.159,
"QED": 0.9061148843900386
} | C12H15BrFNO2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Br)cc1F'] | [['[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', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1F', ['8', '16']]] |
COc1ccc2c(c1)sc1nc(=O)n(-c3ccccc3)c(=O)n12 | {
"ESOL (logS)": -4.178444799999999,
"LogP": 2.0686999999999998,
"Molecular Weight": 325.34900000000005,
"QED": 0.5657930910205835
} | C16H11N3O3S | ['[3*]OC', '[9*]n1c(=O)nc2sc3cc([16*])ccc3n2c1=O', '[16*]c1ccccc1'] | [['[3*]OC', '[9*]n1c(=O)nc2sc3cc([16*])ccc3n2c1=O', ['3', '16']], ['[9*]n1c(=O)nc2sc3cc([16*])ccc3n2c1=O', '[16*]c1ccccc1', ['9', '16']]] |
NC(=O)COc1ccc(/C=C/C(=O)Nc2ccnn2C2CCCC2)cc1 | {
"ESOL (logS)": -8.339288000000002,
"LogP": 2.5142000000000007,
"Molecular Weight": 354.4100000000002,
"QED": 0.7463362386737987
} | C19H22N4O3 | ['[4*]CC(N)=O', '[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', ['7', '7']], ['[9*]n1nccc1[14*]', '[15*]C1CCCC1', ['9', '15']]] |
COc1ccc2c(N3CCCC3)c(C#N)cnc2c1 | {
"ESOL (logS)": -4.3371174,
"LogP": 2.715280000000001,
"Molecular Weight": 253.30499999999998,
"QED": 0.825318209781509
} | C15H15N3O | ['[3*]OC', '[16*]c1ccc2c([16*])c(C#N)cnc2c1', '[5*]N1CCCC1'] | [['[3*]OC', '[16*]c1ccc2c([16*])c(C#N)cnc2c1', ['3', '16']], ['[5*]N1CCCC1', '[16*]c1ccc2c([16*])c(C#N)cnc2c1', ['5', '16']]] |
COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2C2CCCCC2)ccc1OC1CCCC1 | {
"ESOL (logS)": -13.303669600000005,
"LogP": 8.719300000000002,
"Molecular Weight": 492.6630000000005,
"QED": 0.2587415947274688
} | C33H36N2O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1c([14*])nc([14*])c1[14*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[15*]C1CCCCC1', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[9*]n1c([14*])nc([14*])c1[14*]', '[15*]C1CCCCC1', ['9', '15']], ['[9*]n1c([14*])nc([14*])c1[14*]', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']], ['[9*]n1c([14... |
COc1ccc(-c2nnc(SC3CCOC3=O)n2C2CCCCC2)cc1OC | {
"ESOL (logS)": -8.695037800000003,
"LogP": 3.8751000000000033,
"Molecular Weight": 403.50400000000025,
"QED": 0.677706850215798
} | C20H25N3O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[15*]C1CCOC1=O', '[15*]C1CCCCC1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CCCCC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[11*]S[11*]', '[15*]C1CCOC1=O', ['11', '15']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccc([... |
CCc1sc(NS(=O)(=O)/C=C/c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1 | {
"ESOL (logS)": -10.090854200000003,
"LogP": 4.693300000000003,
"Molecular Weight": 415.4960000000001,
"QED": 0.4452677962480269
} | C19H17N3O4S2 | ['[8*]CC', '[14*]c1nc([14*])c([14*])s1', '[5*]N[5*]', '[12*]S(=O)(=O)/C=C/c1ccc([N+](=O)[O-])cc1', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)/C=C/c1ccc([N+](=O)[O-])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[8*]CC', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[14*]c1nc([14*])c([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
N#Cc1ccc(Oc2cccc(F)c2C#N)c(N)c1 | {
"ESOL (logS)": -4.414505999999999,
"LogP": 2.9435600000000006,
"Molecular Weight": 253.23599999999996,
"QED": 0.8338173940620258
} | C14H8FN3O | ['[16*]c1ccc(C#N)cc1N', '[3*]O[3*]', '[16*]c1cccc(F)c1C#N'] | [['[3*]O[3*]', '[16*]c1ccc(C#N)cc1N', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(F)c1C#N', ['3', '16']]] |
CC(=O)O.NCCCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O | {
"ESOL (logS)": -6.704545400000003,
"LogP": -1.9553999999999965,
"Molecular Weight": 359.42700000000013,
"QED": 0.25889392923511934
} | C15H29N5O5 | ['CC(=O)O', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1CCCN1', '[5*]N[5*]', '[4*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1CCCN1', ['6', '13']]] |
O=C1c2cccc3c(N4CCOCC4)ccc(c23)C(=O)N1CCCCCCCCNc1ccnc2cc(Cl)ccc12 | {
"ESOL (logS)": -15.422771200000007,
"LogP": 6.926700000000007,
"Molecular Weight": 571.1210000000003,
"QED": 0.15566764627253005
} | C33H35ClN4O3 | ['[10*]N1C(=O)c2cccc3c([16*])ccc(c23)C1=O', '[5*]N1CCOCC1', '[4*]CCCCCCCC[8*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[4*]CCCCCCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[10*]N1C(=O)c2cccc3c([16*])ccc(c23)C1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']], ['[4*]CCCCCCCC[8*]', '[10*]N1C(=O)c2cccc3c([16*])ccc(c23)C1=O', ['8', '10']]] |
Cc1cc(C)c(-c2cn(C)c3nc(N(CC4CC4)CC4CC4)n(C)c(=O)c23)c(C)c1 | {
"ESOL (logS)": -9.287375400000002,
"LogP": 4.490660000000004,
"Molecular Weight": 404.55800000000016,
"QED": 0.6078940899932799
} | C25H32N4O | ['[16*]c1c(C)cc(C)cc1C', '[14*]c1nc2c(c([16*])cn2C)c(=O)n1C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC1', '[4*]C[8*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2c(c([16*])cn2C)c(=O)n1C', ['5', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[16*]c1c(C)cc(C)cc1C', '[14*]c1nc2c(c([16*])cn2C)c(=O)n1C', ['16', '16... |
CC(C)=CC1C(C(=O)OCCNC(=O)c2ccncc2)C1(C)C | {
"ESOL (logS)": -7.545276200000001,
"LogP": 2.593000000000001,
"Molecular Weight": 316.40100000000007,
"QED": 0.4974575838446582
} | C18H24N2O3 | ['[7*]=C(C)C', '[7*]=CC1C([15*])C1(C)C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[7*]=CC1C([15*])C1(C)C', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[7*]=C(C)C', '[7*]=CC1C([15*])C1(C)C', [... |
Cc1nc(C)n(CC(=O)NC(Cc2ccsc2)c2cccnc2)n1 | {
"ESOL (logS)": -7.4794612,
"LogP": 2.4516400000000003,
"Molecular Weight": 341.44000000000005,
"QED": 0.7473557099532634
} | C17H19N5OS | ['[9*]n1nc(C)nc1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C([8*])C[8*]', '[16*]c1ccsc1', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)nc1C', ['8', '9']], ['[4*]C([8*])C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[4*]C([8*])C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CC(C)C(=O)N1CCCC1C(=O)OCc1cccc(F)c1 | {
"ESOL (logS)": -6.005712600000001,
"LogP": 2.515900000000001,
"Molecular Weight": 293.338,
"QED": 0.8013942166462052
} | C16H20FNO3 | ['[1*]C(=O)C(C)C', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)C', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
O=C(c1ccccc1)N1CCCN(C(=O)c2ccc(Oc3nccs3)cc2)CC1 | {
"ESOL (logS)": -7.468400000000002,
"LogP": 3.923700000000003,
"Molecular Weight": 407.4950000000001,
"QED": 0.6575754398986896
} | C22H21N3O3S | ['[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N1CCCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[14*]c1nccs1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1ccc(OC)c(-c2csc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)n2)c1 | {
"ESOL (logS)": -9.718329000000002,
"LogP": 3.680600000000002,
"Molecular Weight": 479.60500000000025,
"QED": 0.5551850861917649
} | C20H21N3O5S3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[12*]S(=O)(=O)c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CCC[C@H]1[13*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', ... |
CCCC[C@H]1CN(c2ccccc2)CC[C@H]1N | {
"ESOL (logS)": -5.951852199999999,
"LogP": 3.0304,
"Molecular Weight": 232.37099999999998,
"QED": 0.8643005958047443
} | C15H24N2 | ['[8*]CCCC', '[5*]N1CC[C@@H](N)[C@@H]([15*])C1', '[16*]c1ccccc1'] | [['[5*]N1CC[C@@H](N)[C@@H]([15*])C1', '[16*]c1ccccc1', ['5', '16']], ['[8*]CCCC', '[5*]N1CC[C@@H](N)[C@@H]([15*])C1', ['8', '15']]] |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCCN)[C@H](C)[C@@H](O)[C@]1(C)O | {
"ESOL (logS)": -13.071441200000006,
"LogP": 2.339000000000007,
"Molecular Weight": 807.076,
"QED": 0.16559028655015762
} | C41H78N2O13 | ['[8*]CC', '[13*][C@H]1OC(=O)[C@H](C)[C@@H]([15*])[C@H](C)[C@@H]([15*])[C@](C)(O)C[C@@H](C)[C@H]([15*])[C@H](C)[C@@H](O)[C@]1(C)O', '[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H](O)[C@H](C)O1', '[3*]OC', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', '[5*]N([5*])C', '[4*]C(C)C', '[3*]O[3*]', '[4*]CCN'] | [['[3*]OC', '[13*][C@H]1C[C@]([15*])(C)[C@@H](O)[C@H](C)O1', ['3', '4']], ['[3*]O[3*]', '[4*]CCN', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H](O)[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1OC(=O)[C@H](C)[C@@H]([15*])[C@H]... |
Cc1ccnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)c1 | {
"ESOL (logS)": -6.978135600000002,
"LogP": 3.8946200000000024,
"Molecular Weight": 331.37500000000006,
"QED": 0.7615963602134714
} | C20H17N3O2 | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1nn(-c2ccc(F)cc2)c(C)c1Cn1ccnc1-c1cccnc1 | {
"ESOL (logS)": -7.102936600000002,
"LogP": 3.9350400000000025,
"Molecular Weight": 347.39700000000005,
"QED": 0.5618221896410003
} | C20H18FN5 | ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccc(F)cc1', '[8*]C[8*]', '[9*]n1ccnc1[14*]', '[16*]c1cccnc1'] | [['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']], ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccc(F)cc1', ['9', '16']], ['[9*]n1ccnc1[14*]', '[16*]c1cccnc1', ['14', '16']]] |
CC(C)Nc1nnc(-c2cccn(C3CC3)c2=O)s1 | {
"ESOL (logS)": -5.640323,
"LogP": 2.5220000000000002,
"Molecular Weight": 276.365,
"QED": 0.9318625927720127
} | C13H16N4OS | ['[4*]C(C)C', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[9*]n1cccc([16*])c1=O', '[15*]C1CC1'] | [['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[9*]n1cccc([16*])c1=O', '[15*]C1CC1', ['9', '15']], ['[14*]c1nnc([14*])s1', '[9*]n1cccc([16*])c1=O', ['14', '16']]] |
Cc1cc(NC(=O)CCc2cnn(C)c2)ccc1C(=O)OC(C)(C)C | {
"ESOL (logS)": -7.323973000000002,
"LogP": 3.2551200000000016,
"Molecular Weight": 343.42700000000013,
"QED": 0.845885286574679
} | C19H25N3O3 | ['[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1cnn(C)c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CC(C)Oc1cc(N2CCC(Oc3ccc([C@H](C)NC(=O)c4cn[nH]c4)cc3)C2)ccn1 | {
"ESOL (logS)": -10.288851600000001,
"LogP": 3.7406000000000015,
"Molecular Weight": 435.52800000000013,
"QED": 0.5600144599953235
} | C24H29N5O3 | ['[4*]C(C)C', '[3*]O[3*]', '[14*]c1cc([16*])ccn1', '[5*]N1CCC([15*])C1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cn[nH]c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])C1', '[14*]c1cc(... |
O=C(NCc1ccc(F)cc1)c1cc(C2CCCCN2C(=O)C2CCCCC2)on1 | {
"ESOL (logS)": -8.531544600000004,
"LogP": 4.377600000000004,
"Molecular Weight": 413.4930000000003,
"QED": 0.7894302369888615
} | C23H28FN3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[14*]c1cc([14*])on1', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[5*]N1CCCCC1[13*]', '[14*]c1c... |
Cc1c[nH]c(=O)n1-c1ccc(CNC(=O)C(C)C)cc1 | {
"ESOL (logS)": -5.2648018,
"LogP": 1.7462199999999997,
"Molecular Weight": 273.336,
"QED": 0.8908179003886983
} | C15H19N3O2 | ['[9*]n1c(C)c[nH]c1=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1c(C)c[nH]c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COc1ccc(N(CC(=O)NCCC[Se]c2ccccc2)C(=O)CCSC2=C(C)C(=O)c3ccccc3C2=O)cc1 | {
"ESOL (logS)": -15.748162800000003,
"LogP": 4.459000000000003,
"Molecular Weight": 635.6440000000002,
"QED": 0.22046559187811895
} | C32H32N2O5SSe | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CCC[Se]c1ccccc1', '[1*]C(=O)CC[4*]', '[11*]SC1=C(C)C(=O)c2ccccc2C1=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[Se]c1ccccc1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[11*]SC1=C(C)C(=O)c2ccccc2C1=O', ['4', '11']], ['[5... |
CCc1ccc(-c2nc(C)c(C(=O)OC[C@H]3CCC(=O)N3)s2)cc1 | {
"ESOL (logS)": -7.242784800000001,
"LogP": 3.1163200000000018,
"Molecular Weight": 344.4359999999999,
"QED": 0.8463722374974266
} | C18H20N2O3S | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[14*]c1nc(C)c([14*])s1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@H]1CCC(=O)N1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[4*]C[8*]', '[13*][C@H]1CCC(=O)N1', ['8', '13']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc(C)c([14*])s1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
FC(F)(F)c1cccc2c1CCNC2c1ccncc1 | {
"ESOL (logS)": -4.208682400000001,
"LogP": 3.3355000000000015,
"Molecular Weight": 278.277,
"QED": 0.8651047225003407
} | C15H13F3N2 | ['[8*]C(F)(F)F', '[16*]c1cccc2c1CCNC2c1ccncc1'] | [['[8*]C(F)(F)F', '[16*]c1cccc2c1CCNC2c1ccncc1', ['8', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N... | {
"ESOL (logS)": -41.330284999999996,
"LogP": -4.176099999999964,
"Molecular Weight": 2447.9399999999964,
"QED": 0.01298597010087894
} | C108H159N25O30S5 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1c[nH]cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@... | [['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '... |
O=C(Nc1ccccc1)Nc1ccc(CN2CCOCC2)cc1 | {
"ESOL (logS)": -6.393151000000001,
"LogP": 3.1628000000000016,
"Molecular Weight": 311.38500000000005,
"QED": 0.9117150963252434
} | C18H21N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(OC)c([C@@H](O)Cc2[nH+]ccn2C)c1 | {
"ESOL (logS)": -5.5560404000000005,
"LogP": 1.1324999999999998,
"Molecular Weight": 263.317,
"QED": 0.87952997207524
} | C14H19N2O3+ | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[8*]C[C@@H]([8*])O', '[14*]c1[nH+]ccn1C'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C[C@@H]([8*])O', '[14*]c1[nH+]ccn1C', ['8', '14']], ['[8*]C[C@@H]([8*])O', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CN(C)CCNc1cnc2nnn(Cc3ccc4ncccc4c3)c2n1 | {
"ESOL (logS)": -6.9746858,
"LogP": 1.791299999999999,
"Molecular Weight": 348.41400000000004,
"QED": 0.5684751066936004
} | C18H20N8 | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N[5*]', '[9*]n1nnc2ncc([14*])nc21', '[8*]C[8*]', '[16*]c1ccc2ncccc2c1'] | [['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nnc2ncc([14*])nc21', ['5', '14']], ['[8*]C[8*]', '[9*]n1nnc2ncc([14*])nc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc2ncccc2c1', ['8', '16']]] |
CCn1c(SCC(=O)NCC(C)O)nnc1-c1ccccc1C | {
"ESOL (logS)": -7.7389466,
"LogP": 1.8625199999999997,
"Molecular Weight": 334.44500000000005,
"QED": 0.7556621904521695
} | C16H22N4O2S | ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC(C)O', '[16*]c1ccccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[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*]c1ccccc1C', ['14', '16']]] |
C[C@H](Nc1ncnc(N)c1C#N)c1nn2ccc(C#N)c2c(=O)n1-c1ccccc1 | {
"ESOL (logS)": -5.5894242,
"LogP": 1.7738599999999995,
"Molecular Weight": 397.40200000000016,
"QED": 0.5286149089792892
} | C20H15N9O | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[14*]c1ncnc(N)c1C#N', '[9*]n1c([14*])nn2ccc(C#N)c2c1=O', '[16*]c1ccccc1'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc(N)c1C#N', ['5', '14']], ['[4*][C@H]([8*])C', '[9*]n1c([14*])nn2ccc(C#N)c2c1=O', ['8', '14']], ['[9*]n1c([14*])nn2ccc(C#N)c2c1=O', '[16*]c1ccccc1', ['9', '16']]] |
COc1ccc(C2c3c(ncn(CCCN4CCOCC4)c3=N)Oc3ccc4ccccc4c32)cc1OC | {
"ESOL (logS)": -10.465119100000004,
"LogP": 4.541170000000004,
"Molecular Weight": 512.6100000000002,
"QED": 0.3448622741615015
} | C30H32N4O4 | ['[3*]OC', '[9*]n1cnc2c(c1=N)C(c1ccc([16*])c([16*])c1)c1c(ccc3ccccc13)O2', '[4*]CCC[8*]', '[5*]N1CCOCC1', '[3*]OC'] | [['[3*]OC', '[9*]n1cnc2c(c1=N)C(c1ccc([16*])c([16*])c1)c1c(ccc3ccccc13)O2', ['3', '16']], ['[3*]OC', '[9*]n1cnc2c(c1=N)C(c1ccc([16*])c([16*])c1)c1c(ccc3ccccc13)O2', ['3', '16']], ['[4*]CCC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1cnc2c(c1=N)C(c1ccc([16*])c([16*])c1)c1c(ccc3ccccc13)O2', ['8', '9']]] |
CN(CC(=O)NCC(N)=O)c1nc2c(F)cccc2s1 | {
"ESOL (logS)": -5.2132804,
"LogP": 0.47309999999999974,
"Molecular Weight": 296.327,
"QED": 0.8393929266407951
} | C12H13FN4O2S | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC(N)=O', '[14*]c1nc2c(F)cccc2s1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nc2c(F)cccc2s1', ['5', '14']]] |
CCOC(=O)CC1CCCCN1C(=O)c1cnc2ccccn2c1=O | {
"ESOL (logS)": -5.5676866,
"LogP": 1.6424,
"Molecular Weight": 343.38300000000004,
"QED": 0.7885434858310021
} | C18H21N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[16*]c1cnc2ccccn2c1=O'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cnc2ccccn2c1=O', ['6', '16']], ['[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
c1cncc(-c2nc3cc4c(cc3[nH]2)OCCO4)c1 | {
"ESOL (logS)": -3.3297612,
"LogP": 2.3961000000000006,
"Molecular Weight": 253.26099999999997,
"QED": 0.7230380849452456
} | C14H11N3O2 | ['[16*]c1cccnc1', '[14*]c1nc2cc3c(cc2[nH]1)OCCO3'] | [['[14*]c1nc2cc3c(cc2[nH]1)OCCO3', '[16*]c1cccnc1', ['14', '16']]] |
O=C(OCc1ccccc1)C1COCCN1Cc1ccccc1 | {
"ESOL (logS)": -6.8639662,
"LogP": 2.6308000000000007,
"Molecular Weight": 311.3809999999999,
"QED": 0.7958414016927065
} | C19H21NO3 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCOCC1[13*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCOCC1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCc1ncc(C[NH+]2CC[C@@H](c3ccc4ccccc4c3)[C@H](O)C2)cn1 | {
"ESOL (logS)": -5.969579,
"LogP": 2.1254999999999997,
"Molecular Weight": 348.4700000000001,
"QED": 0.7593768947154194
} | C22H26N3O+ | ['[8*]CC', '[14*]c1ncc([16*])cn1', '[4*]C[8*]', '[5*][NH+]1CC[C@@H]([15*])[C@H](O)C1', '[16*]c1ccc2ccccc2c1'] | [['[4*]C[8*]', '[5*][NH+]1CC[C@@H]([15*])[C@H](O)C1', ['4', '5']], ['[8*]CC', '[14*]c1ncc([16*])cn1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ncc([16*])cn1', ['8', '16']], ['[5*][NH+]1CC[C@@H]([15*])[C@H](O)C1', '[16*]c1ccc2ccccc2c1', ['15', '16']]] |
CC(C)(C)NC(=O)c1cnn2c(-c3ccc(F)cc3)ccnc12 | {
"ESOL (logS)": -4.856688600000002,
"LogP": 3.0637000000000016,
"Molecular Weight": 312.348,
"QED": 0.7909227356888879
} | C17H17FN4O | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccnc2c([16*])cnn12', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccnc2c([16*])cnn12', ['6', '16']], ['[14*]c1ccnc2c([16*])cnn12', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1ccnc(NC(=O)CNC(=O)c2ccoc2C)c1 | {
"ESOL (logS)": -5.1441726,
"LogP": 1.6599399999999997,
"Molecular Weight": 273.29200000000003,
"QED": 0.8869016805886822
} | C14H15N3O3 | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']]] |
COc1ccc(CCN2CCC(CCc3cccc(OCCF)c3)CC2)cc1 | {
"ESOL (logS)": -12.538646600000003,
"LogP": 4.930800000000005,
"Molecular Weight": 385.52300000000014,
"QED": 0.578732335245838
} | C24H32FNO2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[8*]CC[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CCF'] | [['[3*]O[3*]', '[4*]CCF', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[8*]CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CC[8*]', '[16*]c1c... |
Cc1ccc(NC(=O)c2nc3c(n2C)CCCC3)cc1C | {
"ESOL (logS)": -4.808790200000001,
"LogP": 3.1680400000000013,
"Molecular Weight": 283.375,
"QED": 0.9198943206598488
} | C17H21N3O | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2c(n1C)CCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc2c(n1C)CCCC2', ['6', '14']]] |
Cc1ccccc1-c1nnn(CC(=O)N(CCC#N)c2ccccc2)n1 | {
"ESOL (logS)": -7.6667448,
"LogP": 2.5954000000000006,
"Molecular Weight": 346.394,
"QED": 0.6844234294715018
} | C19H18N6O | ['[16*]c1ccccc1C', '[9*]n1nnc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', '[4*]CCC#N', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[9*]n1nnc([14*])n1', '[16*]c1ccccc1C', ['14', '16']]] |
CCOc1nc2ccccc2nc1C(=O)NCc1cccs1 | {
"ESOL (logS)": -6.989568400000001,
"LogP": 3.0200000000000014,
"Molecular Weight": 313.382,
"QED": 0.7861829496266239
} | C16H15N3O2S | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc2ccccc2nc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2ccccc2nc1[14*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccccc2nc1[14*]', ['6', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CCOc1ccc2nc(C)cc(SCC(=O)OC)c2c1 | {
"ESOL (logS)": -7.0369290000000015,
"LogP": 3.2070200000000018,
"Molecular Weight": 291.372,
"QED": 0.6251333437876024
} | C15H17NO3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc2nc(C)cc([16*])c2c1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2nc(C)cc([16*])c2c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc2nc(C)cc([16*])c2c1', ['11', '16']]] |
COC(=O)c1ccc(CSc2nc(C)n[nH]2)o1 | {
"ESOL (logS)": -5.0329172,
"LogP": 1.7850199999999998,
"Molecular Weight": 253.283,
"QED": 0.6604647621235382
} | C10H11N3O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nc(C)n[nH]1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc(C)n[nH]1', ['11', '14']]] |
COc1ccc(C(C)NC(=O)n2sc3ncccc3c2=O)cc1OC | {
"ESOL (logS)": -6.260606400000002,
"LogP": 2.794100000000001,
"Molecular Weight": 359.40700000000015,
"QED": 0.7744719816276384
} | C17H17N3O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)n1sc2ncccc2c1=O', '[3*]OC'] | [['[1*]C(=O)n1sc2ncccc2c1=O', '[5*]N[5*]', ['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*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
NC(=O)C1CN(S(=O)(=O)c2ccccc2-c2ccccc2)CCO1 | {
"ESOL (logS)": -5.391621600000001,
"LogP": 1.2284000000000002,
"Molecular Weight": 346.40800000000013,
"QED": 0.9014834010569107
} | C17H18N2O4S | ['[6*]C(N)=O', '[5*]N1CCOC([13*])C1', '[12*]S(=O)(=O)c1ccccc1[16*]', '[16*]c1ccccc1'] | [['[5*]N1CCOC([13*])C1', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[6*]C(N)=O', '[5*]N1CCOC([13*])C1', ['6', '13']], ['[12*]S(=O)(=O)c1ccccc1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
CC(=O)c1ccc(S(=O)(=O)N2CCOC3CCCCC32)cc1 | {
"ESOL (logS)": -5.2005858,
"LogP": 2.2213000000000003,
"Molecular Weight": 323.41400000000004,
"QED": 0.8002419243095023
} | C16H21NO4S | ['[6*]C(C)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCOC2CCCCC21'] | [['[5*]N1CCOC2CCCCC21', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(C)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
CN(C)CCCNC(=O)CO[C@H]1C(O)[C@@H](OCSc2ccnc3cc(C(F)(F)F)ccc23)C(N)C[C@H]1N | {
"ESOL (logS)": -11.488134600000002,
"LogP": 1.5607000000000022,
"Molecular Weight": 545.628,
"QED": 0.1884307979406856
} | C24H34F3N5O4S | ['[5*]N(C)C', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[15*][C@H]1C(N)C[C@@H](N)[C@@H]([15*])C1O', '[3*]OCS[11*]', '[16*]c1ccc2c([16*])ccnc2c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1C(N)C[C@@H](N)[C@@H]([15*])C1O', ['3', '15']], ['[3*]OCS[11*]', '[15*][C@H]1C(N)C[C@@H](N)[C@@H]([15*])C1O', ['3', '15']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5'... |
COc1cc(C)c(Cl)cc1-c1nnc(CCO)o1 | {
"ESOL (logS)": -5.4822866,
"LogP": 2.24182,
"Molecular Weight": 268.7,
"QED": 0.9209635555141811
} | C12H13ClN2O3 | ['[3*]OC', '[16*]c1cc(C)c(Cl)cc1[16*]', '[14*]c1nnc([14*])o1', '[8*]CCO'] | [['[3*]OC', '[16*]c1cc(C)c(Cl)cc1[16*]', ['3', '16']], ['[8*]CCO', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1cc(C)c(Cl)cc1[16*]', ['14', '16']]] |
COc1ccccc1NC1CCN(CCc2ccccc2)CC1 | {
"ESOL (logS)": -8.343680200000001,
"LogP": 3.814200000000003,
"Molecular Weight": 310.44100000000003,
"QED": 0.8777527036955752
} | C20H26N2O | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cnc(NC(=O)CC[C@@H](C)O)s1 | {
"ESOL (logS)": -4.7097406,
"LogP": 1.5510199999999998,
"Molecular Weight": 214.29,
"QED": 0.7990058044024879
} | C9H14N2O2S | ['[14*]c1ncc(C)s1', '[5*]N[5*]', '[1*]C(=O)CC[C@@H](C)O'] | [['[1*]C(=O)CC[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']]] |
COc1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)c(OC)c1 | {
"ESOL (logS)": -9.501273400000002,
"LogP": 4.178700000000003,
"Molecular Weight": 351.4020000000001,
"QED": 0.6936379540619385
} | C21H21NO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1c([14*])ccc1[14*]', '[8*]CCC(=O)O', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CCC(=O)O', '[9*]n1c([14*])ccc1[14*]', ['8', '14']], ['[9*]n1c([14*])ccc1[14*]', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']], ['[9*]n1c([14*])ccc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)c2cccc(c2)NC1=O | {
"ESOL (logS)": -6.351463000000001,
"LogP": 0.9634999999999996,
"Molecular Weight": 504.5900000000002,
"QED": 0.3245789985108561
} | C22H24N4O6S2 | ['[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)Nc2cccc(c2)C(=O)N1', '[6*]C(=O)O'] | [['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)Nc2cccc(c2)C(=O)N1', ['5', '15']], ['[6*]C(=O)O', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)Nc2cccc(c2)C(=O)N1', ['6', '13']], ['[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
COC(=O)C1=C[C@@H](S(=O)(=O)[N-]c2cc(C)cc(C)c2)C=N1 | {
"ESOL (logS)": -5.7290304,
"LogP": 2.14834,
"Molecular Weight": 307.351,
"QED": 0.7973896611550314
} | C14H15N2O4S- | ['[3*]OC', '[1*]C(=O)C1=C[C@@H](S([12*])(=O)=O)C=N1', '[5*][N-][5*]', '[16*]c1cc(C)cc(C)c1'] | [['[1*]C(=O)C1=C[C@@H](S([12*])(=O)=O)C=N1', '[3*]OC', ['1', '3']], ['[5*][N-][5*]', '[1*]C(=O)C1=C[C@@H](S([12*])(=O)=O)C=N1', ['5', '12']], ['[5*][N-][5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']]] |
COCCN1C(=O)C(C)CN(C(=O)c2ccccc2)c2ccccc21 | {
"ESOL (logS)": -6.5664984,
"LogP": 2.9625000000000012,
"Molecular Weight": 338.40700000000004,
"QED": 0.8610876677919796
} | C20H22N2O3 | ['[3*]OC', '[4*]CCN1C(=O)C(C)CN([5*])c2ccccc21', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[4*]CCN1C(=O)C(C)CN([5*])c2ccccc21', ['1', '5']], ['[3*]OC', '[4*]CCN1C(=O)C(C)CN([5*])c2ccccc21', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
C=C[C@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@@](C)(C(=O)O)[C@@H]3CC[C@@]2(C)O1 | {
"ESOL (logS)": -6.1376576000000025,
"LogP": 4.807500000000004,
"Molecular Weight": 320.47300000000007,
"QED": 0.7428579427174028
} | C20H32O3 | ['[15*][C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)O[C@](C)(C=C)CC[C@H]21', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)O[C@](C)(C=C)CC[C@H]21', ['6', '15']]] |
COc1c(NC(=O)Nc2nc(C)cs2)c(C)nn1C | {
"ESOL (logS)": -4.6283194000000005,
"LogP": 2.14604,
"Molecular Weight": 281.341,
"QED": 0.9028640387475216
} | C11H15N5O2S | ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc(C)cs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', ['3', '14']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[5*]N[5*]', '[14*]c1c([16*])c(C)nn1C', ['5', '16']]] |
Cc1noc(C(NC(=O)Nc2ccc3c(c2)COC3)C(C)C)n1 | {
"ESOL (logS)": -6.1434608000000015,
"LogP": 2.9270200000000015,
"Molecular Weight": 316.36100000000005,
"QED": 0.9049600865510097
} | C16H20N4O3 | ['[14*]c1nc(C)no1', '[4*]C([8*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[4*]C([8*])C(C)C', '[14*]c1nc(C)no1', ['8', '14']]] |
CO[C@H]1CC2=C3[C@H](C[C@]2(C)[C@@]2(C)CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]12)O[C@H]([C@@H](O)C(C)(C)O)C[C@H]3C | {
"ESOL (logS)": -8.157913200000007,
"LogP": 5.465000000000008,
"Molecular Weight": 502.73600000000033,
"QED": 0.5010115296569554
} | C31H50O5 | ['[3*]OC', '[13*][C@@H]1C[C@@H](C)C2=C3C[C@H]([15*])[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@@]3(C)C[C@@H]2O1', '[8*][C@@H](O)C(C)(C)O'] | [['[3*]OC', '[13*][C@@H]1C[C@@H](C)C2=C3C[C@H]([15*])[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@@]3(C)C[C@@H]2O1', ['3', '15']], ['[8*][C@@H](O)C(C)(C)O', '[13*][C@@H]1C[C@@H](C)C2=C3C[C@H]([15*])[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@@]3(C)C[C@@H]2O1', ['8', '13']]] |
O=C(NC1CCCC(O)C1)c1ccc(F)cc1F | {
"ESOL (logS)": -3.8974397999999995,
"LogP": 1.9981000000000002,
"Molecular Weight": 255.26399999999998,
"QED": 0.8487929694011956
} | C13H15F2NO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC(O)C1', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC(O)C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']]] |
CCCCCCC1[C@]2(C)OO[C@@]1(C)OO2 | {
"ESOL (logS)": -6.4621874,
"LogP": 2.929000000000001,
"Molecular Weight": 216.27699999999996,
"QED": 0.5227381440937541
} | C11H20O4 | ['[8*]CCCCCC', '[15*]C1[C@]2(C)OO[C@@]1(C)OO2'] | [['[8*]CCCCCC', '[15*]C1[C@]2(C)OO[C@@]1(C)OO2', ['8', '15']]] |
CCCCc1cnc(Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1 | {
"ESOL (logS)": -9.795626800000003,
"LogP": 4.708300000000004,
"Molecular Weight": 334.41900000000004,
"QED": 0.6574872668465572
} | C21H22N2O2 | ['[8*]CCCC', '[14*]c1cnc([14*])[nH]1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]CCCC', '[14*]c1cnc([14*])[nH]1', ['8', '14']], ['[8*]C[8*]', '[14*]c1cnc([14*])[nH]1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', ['16', '16']]] |
CC1CCCCC1NC(=O)c1ccc(-n2cccn2)nn1 | {
"ESOL (logS)": -4.6747802,
"LogP": 1.9707999999999999,
"Molecular Weight": 285.351,
"QED": 0.9354526210971627
} | C15H19N5O | ['[15*]C1CCCCC1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1C', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']], ['[9*]n1cccn1', '[14*]c1ccc([14*])nn1', ['9', '14']]] |
CCOC(=O)CNC(=O)c1cnc(-c2ccccc2)s1 | {
"ESOL (logS)": -6.2690228,
"LogP": 2.1029999999999998,
"Molecular Weight": 290.344,
"QED": 0.8562770651202779
} | C14H14N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[14*]c1cnc([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.