smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COC(=O)c1nsc(C(=O)Nc2ccccc2C#N)c1N | {
"ESOL (logS)": -4.3709574,
"LogP": 1.6358799999999998,
"Molecular Weight": 302.3150000000001,
"QED": 0.8318925164712629
} | C13H10N4O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1C#N'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', ['6', '14']]] |
CCc1cccc(C)c1NC(=O)N[C@@H](C)C[NH+]1CCCCC1 | {
"ESOL (logS)": -6.509458200000001,
"LogP": 2.13622,
"Molecular Weight": 304.45800000000014,
"QED": 0.7666125173474654
} | C18H30N3O+ | ['[8*]CC', '[16*]c1cccc(C)c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[C@@H]([4*])C', '[5*][NH+]1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])C', '[5*][NH+]1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[8*]CC', '[16*]c1cccc(C)c1[16*]', ['8', '16']]] |
COC(=O)c1sccc1CN1CC(C)OC(c2ccc(F)cc2)C1 | {
"ESOL (logS)": -6.927001400000002,
"LogP": 3.6358000000000024,
"Molecular Weight": 349.4270000000001,
"QED": 0.7902735587099884
} | C18H20FNO3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[4*]C[8*]', '[5*]N1CC([13*])OC(C)C1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N1CC([13*])OC(C)C1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[4*]C[8*]', '[14*]c1sccc1[16*]', ['8', '16']], ['[5*]N1CC([13*])OC(C)C1', '[16*]c1ccc(F)cc1', ['13', '16']]] |
Cc1nn(C)c(C)c1CC(=O)N1CCCCC1CNS(C)(=O)=O | {
"ESOL (logS)": -5.588419200000001,
"LogP": 0.509740000000001,
"Molecular Weight": 342.465,
"QED": 0.8448945322504536
} | C15H26N4O3S | ['[16*]c1c(C)nn(C)c1C', '[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
CCCCCCCCCCCCCCCCOP(=O)(O)OCC(N)C(=O)O.N | {
"ESOL (logS)": -19.884893,
"LogP": 5.175200000000002,
"Molecular Weight": 426.5350000000001,
"QED": 0.15335612864384185
} | C19H43N2O6P | ['[4*]CCCCCCCCCCCCCCCC', '[3*]OP(=O)(O)O[3*]', '[4*]CC(N)C(=O)O', 'N'] | [['[3*]OP(=O)(O)O[3*]', '[4*]CCCCCCCCCCCCCCCC', ['3', '4']], ['[3*]OP(=O)(O)O[3*]', '[4*]CC(N)C(=O)O', ['3', '4']]] |
O=C(NCc1ccco1)N1CCN(Cc2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -6.470729800000002,
"LogP": 2.9604000000000017,
"Molecular Weight": 333.8190000000001,
"QED": 0.9354662451645865
} | C17H20ClN3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1 | {
"ESOL (logS)": -8.343364000000001,
"LogP": 2.490900000000001,
"Molecular Weight": 357.435,
"QED": 0.8208547527827771
} | C18H19N3O3S | ['[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[13*][C@@H]1SC(=O)NC1=O', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ccccn1', ['5', '14']], ['[8*]C[8*]', '[13*][C@@H]1SC(=O)NC1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)CCC(C)NS(=O)(=O)c1ccccc1F | {
"ESOL (logS)": -7.6219936,
"LogP": 2.928700000000001,
"Molecular Weight": 273.373,
"QED": 0.8658900837380965
} | C13H20FNO2S | ['[4*]C(C)CCC(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1F'] | [['[4*]C(C)CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1F', ['5', '12']]] |
COc1ccc(CCC(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 | {
"ESOL (logS)": -9.5603978,
"LogP": 1.3144999999999996,
"Molecular Weight": 466.49400000000014,
"QED": 0.45382527109123444
} | C24H26N4O6 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CC[8*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N([5*])C', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[8*]C[8*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['8', '9']], ['[... |
O=C(NC(CO)c1ccccc1)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -5.356434800000001,
"LogP": 1.8786999999999998,
"Molecular Weight": 285.29900000000004,
"QED": 0.8997314243025598
} | C16H15NO4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])CO', '[16*]c1ccccc1', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']], ['[4*]C([8*])CO', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C)cc(NC(=O)NCC2COc3ccccc3O2)c1 | {
"ESOL (logS)": -5.723600000000001,
"LogP": 3.264940000000002,
"Molecular Weight": 312.369,
"QED": 0.9142711469026493
} | C18H20N2O3 | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1COc2ccccc2O1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[4*]C[8*]', '[13*]C1COc2ccccc2O1', ['8', '13']]] |
O=C1C(Cl)=C(Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)C(=O)c2ccccc21 | {
"ESOL (logS)": -8.129846400000003,
"LogP": 4.375100000000003,
"Molecular Weight": 478.9570000000003,
"QED": 0.6014562694366219
} | C25H19ClN2O4S | ['[5*]NC1=C(Cl)C(=O)c2ccccc2C1=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCc2ccccc2C1'] | [['[5*]N1CCc2ccccc2C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]NC1=C(Cl)C(=O)c2ccccc2C1=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
Cc1cc(C)n2ncc(C(=O)Nc3cc(C(C)(C)C)ccc3O)c2n1 | {
"ESOL (logS)": -5.225118400000003,
"LogP": 3.601540000000003,
"Molecular Weight": 338.41100000000006,
"QED": 0.6997649158558554
} | C19H22N4O2 | ['[16*]c1cnn2c(C)cc(C)nc12', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnn2c(C)cc(C)nc12', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
CC(=O)N1CCC(NC(=O)Nc2cnccc2C)C1 | {
"ESOL (logS)": -3.3297022,
"LogP": 1.1323199999999998,
"Molecular Weight": 262.31300000000005,
"QED": 0.8387540358731611
} | C13H18N4O2 | ['[1*]C(C)=O', '[5*]N1CCC([15*])C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cnccc1C'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cnccc1C', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']]] |
COc1ccc2sc(C3=NCCc4cc(OC)c(OC)cc43)c(Cl)c2c1 | {
"ESOL (logS)": -8.008525600000002,
"LogP": 4.974000000000004,
"Molecular Weight": 387.8880000000001,
"QED": 0.6338334305413068
} | C20H18ClNO3S | ['[3*]OC', '[16*]c1ccc2sc(C3=NCCc4cc([16*])c([16*])cc43)c(Cl)c2c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2sc(C3=NCCc4cc([16*])c([16*])cc43)c(Cl)c2c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc2sc(C3=NCCc4cc([16*])c([16*])cc43)c(Cl)c2c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc2sc(C3=NCCc4cc([16*])c([16*])cc43)c(Cl)c2c1', ['3', '16']]] |
Cc1ccc(C2SCCC(=O)N2NC(=O)c2ccncc2)cc1 | {
"ESOL (logS)": -5.4603814,
"LogP": 2.6991200000000006,
"Molecular Weight": 327.40900000000005,
"QED": 0.9413697143250562
} | C17H17N3O2S | ['[16*]c1ccc(C)cc1', '[6*]C(=O)NN1C(=O)CCSC1[13*]', '[16*]c1ccncc1'] | [['[6*]C(=O)NN1C(=O)CCSC1[13*]', '[16*]c1ccncc1', ['6', '16']], ['[6*]C(=O)NN1C(=O)CCSC1[13*]', '[16*]c1ccc(C)cc1', ['13', '16']]] |
CC1CCCC(C)N1C(=O)COc1ncnc2sc3c(c12)CCC3 | {
"ESOL (logS)": -5.981330600000002,
"LogP": 3.348300000000002,
"Molecular Weight": 345.4680000000002,
"QED": 0.8559361783307505
} | C18H23N3O2S | ['[5*]N1C(C)CCCC1C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1ncnc2sc3c(c12)CCC3'] | [['[1*]C(=O)C[4*]', '[5*]N1C(C)CCCC1C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2sc3c(c12)CCC3', ['3', '14']]] |
Cc1cccc(Nc2nc(SC(=S)Nc3ccc(Cl)cc3)nc(SC(=S)Nc3ccc(Cl)cc3)n2)c1 | {
"ESOL (logS)": -12.3810994,
"LogP": 8.208620000000002,
"Molecular Weight": 589.6240000000001,
"QED": 0.1513430215496687
} | C24H18Cl2N6S4 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]NC(=S)S[11*]', '[16*]c1ccc(Cl)cc1', '[5*]NC(=S)S[11*]', '[16*]c1ccc(Cl)cc1'] | [['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[5*]NC(=S)S[11*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]NC(=S)S[11*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]NC(=S)S[11*]', '[14*]c1nc([14*])nc([14*])n1', ['11', '14']], ['[5*]NC(=S)S[11*]', '[14*]c1nc([... |
Cc1csc(NC(=O)CSc2nc3ccccc3o2)n1 | {
"ESOL (logS)": -6.325198400000001,
"LogP": 3.323520000000002,
"Molecular Weight": 305.38400000000007,
"QED": 0.7488510666967344
} | C13H11N3O2S2 | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2ccccc2o1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nc2ccccc2o1', ['11', '14']]] |
CC(=O)Nc1ccc(NC(=O)N[C@H](C)c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -6.735241600000001,
"LogP": 3.666800000000002,
"Molecular Weight": 315.348,
"QED": 0.805453562119785
} | C17H18FN3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1ccc(F)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*][C@@H]([8*])C', '[16*]c1ccc(F)cc... |
Cl.Cl.N=C(N)Nc1ccc(-c2ccc(-c3ccc(NC(=N)N)cc3)o2)cc1 | {
"ESOL (logS)": -7.294093200000001,
"LogP": 4.067940000000001,
"Molecular Weight": 407.3050000000001,
"QED": 0.2861332090447472
} | C18H20Cl2N6O | ['Cl', 'Cl', '[5*]NC(=N)N', '[16*]c1ccc([16*])cc1', '[14*]c1ccc([14*])o1', '[16*]c1ccc([16*])cc1', '[5*]NC(=N)N'] | [['[5*]NC(=N)N', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]NC(=N)N', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1ccc([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1ccc([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COCCNc1nc(-c2cc(OC)ccc2OC)cs1 | {
"ESOL (logS)": -8.2010592,
"LogP": 2.885600000000001,
"Molecular Weight": 294.376,
"QED": 0.795784236024287
} | C14H18N2O3S | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
Oc1c(C(Nc2ccccn2)c2cccc(Oc3ccccc3)c2)ccc2cccnc12 | {
"ESOL (logS)": -10.406196800000004,
"LogP": 6.329200000000005,
"Molecular Weight": 419.4840000000001,
"QED": 0.3366178066496799
} | C27H21N3O2 | ['[16*]c1ccc2cccnc2c1O', '[4*]C([8*])[8*]', '[5*]N[5*]', '[14*]c1ccccn1', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccc2cccnc2c1O', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1cc(C)c(S(=O)(=O)N2CCC(N3CCCCCC3)CC2)c(C)c1 | {
"ESOL (logS)": -6.416045800000002,
"LogP": 3.6409600000000024,
"Molecular Weight": 364.5550000000002,
"QED": 0.8220433116288456
} | C20H32N2O2S | ['[12*]S(=O)(=O)c1c(C)cc(C)cc1C', '[5*]N1CCC([15*])CC1', '[5*]N1CCCCCC1'] | [['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1c(C)cc(C)cc1C', ['5', '12']], ['[5*]N1CCCCCC1', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
O=C1N(CCC2CCCCC2)CCC[C@]1(O)CN1CCC([NH+]2CCCC2)CC1 | {
"ESOL (logS)": -7.299811600000002,
"LogP": 1.4534000000000014,
"Molecular Weight": 392.60800000000023,
"QED": 0.7193995213580171
} | C23H42N3O2+ | ['[10*]N1CCC[C@@]([15*])(O)C1=O', '[8*]CC[8*]', '[15*]C1CCCCC1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[5*][NH+]1CCCC1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*][NH+]1CCCC1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[8*]CC[8*]', '[10*]N1CCC[C@@]([15*])(O)C1=O', ['8', '10']], ['[8*]CC[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[4*]C[8*]', '[10*]N1CCC[C@@]([15*])(O)C1=O', ['8', '15']]] |
O=C(NCCCc1ccccn1)c1ccc(N2CC(O)C2)nc1 | {
"ESOL (logS)": -6.397375599999999,
"LogP": 1.0200999999999998,
"Molecular Weight": 312.37300000000005,
"QED": 0.7787645693609423
} | C17H20N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[14*]c1ccccn1', '[14*]c1ccc([16*])cn1', '[5*]N1CC(O)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC(O)C1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]CCC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
O=C1COc2cc(Cl)ccc2N1CCc1ccccc1 | {
"ESOL (logS)": -5.796128200000002,
"LogP": 3.3081000000000023,
"Molecular Weight": 287.746,
"QED": 0.8666766069094668
} | C16H14ClNO2 | ['[8*]CCN1C(=O)COc2cc(Cl)ccc21', '[16*]c1ccccc1'] | [['[8*]CCN1C(=O)COc2cc(Cl)ccc21', '[16*]c1ccccc1', ['8', '16']]] |
COc1ncc(-c2cc(Cl)ccc2OC)c(OC)n1 | {
"ESOL (logS)": -5.9887722,
"LogP": 2.822800000000001,
"Molecular Weight": 280.71099999999996,
"QED": 0.8618553533433743
} | C13H13ClN2O3 | ['[3*]OC', '[14*]c1ncc([16*])c([14*])n1', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[14*]c1ncc([16*])c([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1ncc([16*])c([14*])n1', ['3', '14']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[14*]c1ncc([16*])c([14*])n1', '[16*]c1ccc(Cl)cc1[16*]', ['16', '16']]] |
Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3cccc(F)c3)c3ccccc32)n1 | {
"ESOL (logS)": -10.367907800000003,
"LogP": 4.144740000000003,
"Molecular Weight": 526.5680000000002,
"QED": 0.3729314603025843
} | C30H27FN4O4 | ['[14*]c1nc(C)cc(C)n1', '[3*]O[3*]', '[4*][C@H](C(=O)O)[C@@]1(c2ccccc2)NCC(=O)N(C[8*])c2ccccc21', '[16*]c1cccc(F)c1'] | [['[3*]O[3*]', '[4*][C@H](C(=O)O)[C@@]1(c2ccccc2)NCC(=O)N(C[8*])c2ccccc21', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc(C)cc(C)n1', ['3', '14']], ['[4*][C@H](C(=O)O)[C@@]1(c2ccccc2)NCC(=O)N(C[8*])c2ccccc21', '[16*]c1cccc(F)c1', ['8', '16']]] |
CCCNc1ccnc(-c2ccc3c(c2)OCO3)n1 | {
"ESOL (logS)": -5.696562600000001,
"LogP": 2.6942000000000013,
"Molecular Weight": 257.29299999999995,
"QED": 0.9121959104565289
} | C14H15N3O2 | ['[4*]CCC', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[16*]c1ccc2c(c1)OCO2'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[14*]c1ccnc([14*])n1', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
CNc1ccn(C2CCCO2)c(=O)n1 | {
"ESOL (logS)": -2.5085963999999996,
"LogP": 0.5939999999999999,
"Molecular Weight": 195.22199999999998,
"QED": 0.7501642268859641
} | C9H13N3O2 | ['[5*]NC', '[9*]n1ccc([14*])nc1=O', '[13*]C1CCCO1'] | [['[5*]NC', '[9*]n1ccc([14*])nc1=O', ['5', '14']], ['[9*]n1ccc([14*])nc1=O', '[13*]C1CCCO1', ['9', '13']]] |
COc1cccc(N2CC3(CCN(c4cc(OC)ncn4)C3)CC2=O)c1 | {
"ESOL (logS)": -5.941478000000001,
"LogP": 2.1272,
"Molecular Weight": 354.4100000000001,
"QED": 0.8378646653736632
} | C19H22N4O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCC2(CC(=O)N([10*])C2)C1', '[14*]c1cc([14*])ncn1', '[3*]OC'] | [['[3*]OC', '[14*]c1cc([14*])ncn1', ['3', '14']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N1CCC2(CC(=O)N([10*])C2)C1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N1CCC2(CC(=O)N([10*])C2)C1', '[16*]c1cccc([16*])c1', ['10', '16']]] |
COc1cc(S(=O)(=O)NCc2ccco2)c(OC)cc1Cl | {
"ESOL (logS)": -7.471098400000001,
"LogP": 2.428700000000001,
"Molecular Weight": 331.77700000000004,
"QED": 0.879212642803085
} | C13H14ClNO5S | ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])c(Cl)cc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[3*]OC'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])c(Cl)cc1[16*]', ['5', '12']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
O=C(c1c[nH]nc1-c1cccs1)N1CCCC(O)(CO)CC1 | {
"ESOL (logS)": -4.4619434,
"LogP": 1.4876999999999998,
"Molecular Weight": 321.4020000000001,
"QED": 0.7987994513059069
} | C15H19N3O3S | ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', '[14*]c1cccs1', '[5*]N1CCCC([15*])(O)CC1', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])(O)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[8*]CO', '[5*]N1CCCC([15*])(O)CC1', ['8', '15']], ['[14*]c1n[nH]cc1[16*]', '[14*]c1cccs1', ['14', '14']]] |
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C)cc1 | {
"ESOL (logS)": -10.374489800000003,
"LogP": 4.058020000000003,
"Molecular Weight": 374.50600000000003,
"QED": 0.7576559113802699
} | C20H26N2O3S | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
Cc1cc(C)c(CNC(=O)c2cccc3c2ccn3C(C)C)c(=O)[nH]1 | {
"ESOL (logS)": -6.7401468000000015,
"LogP": 3.457340000000001,
"Molecular Weight": 337.4230000000001,
"QED": 0.7654893956775005
} | C20H23N3O2 | ['[16*]c1c(C)cc(C)[nH]c1=O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ccc2c([16*])cccc21', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ccc2c([16*])cccc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1ccc2c([16*])cccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1c(C)cc(C)[nH]c1=O', ['8', '16']]] |
C=CCNC(=O)CSc1nnc(C2CC2)n1C | {
"ESOL (logS)": -6.133210599999999,
"LogP": 1.0868,
"Molecular Weight": 252.34299999999996,
"QED": 0.6078970762544299
} | C11H16N4OS | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[15*]C1CC1', ['14', '15']]] |
CC(C)c1ccc(CCN2CCCS2(=O)=O)cc1 | {
"ESOL (logS)": -5.8302828,
"LogP": 2.388000000000001,
"Molecular Weight": 267.39399999999995,
"QED": 0.8397250014517464
} | C14H21NO2S | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N1CCCS1(=O)=O'] | [['[4*]CC[8*]', '[5*]N1CCCS1(=O)=O', ['4', '5']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)/C=C/Cl)C1 | {
"ESOL (logS)": -8.970496400000005,
"LogP": 4.783800000000004,
"Molecular Weight": 474.9520000000002,
"QED": 0.4175811793215005
} | C25H23ClN6O2 | ['[9*]n1nc([14*])c2c(N)ncnc21', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N1CCCC([15*])C1', '[1*]C(=O)/C=C/Cl'] | [['[1*]C(=O)/C=C/Cl', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[9*]n1nc([14*])c2c(N)ncnc21', '[5*]N1CCCC([15*])C1', ['9', '15']], ['[9*]n1nc([14*])c2c(N)ncnc21', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1nn(CC(=O)N[C@H]2C[C@@H]2c2cccc(F)c2)c(C)c1[N+](=O)[O-] | {
"ESOL (logS)": -6.602787200000002,
"LogP": 2.2195400000000003,
"Molecular Weight": 332.3350000000001,
"QED": 0.6713050706550003
} | C16H17FN4O3 | ['[9*]n1nc(C)c([N+](=O)[O-])c1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*][C@H]1C[C@@H]1[15*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1C[C@@H]1[15*]', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)c([N+](=O)[O-])c1C', ['8', '9']], ['[15*][C@H]1C[C@@H]1[15*]', '[16*]c1cccc(F)c1', ['15', '16']]] |
CN(c1ccc(OCC(N)=O)cc1)S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -6.8030479999999995,
"LogP": 1.3757999999999997,
"Molecular Weight": 320.37,
"QED": 0.8703451407087616
} | C15H16N2O4S | ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(N)=O', '[12*]S(=O)(=O)c1ccccc1'] | [['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(F)c(F)c2)cc1 | {
"ESOL (logS)": -8.469738200000002,
"LogP": 5.524020000000002,
"Molecular Weight": 406.3880000000001,
"QED": 0.46851320813103076
} | C23H16F2N2O3 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1oc2ccccc2c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]N[5*]', '[14*]c1oc2ccccc2c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1oc2ccccc2c1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']]] |
NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1 | {
"ESOL (logS)": -4.5151927999999995,
"LogP": -0.343200000000001,
"Molecular Weight": 277.324,
"QED": 0.5905544644476347
} | C14H19N3O3 | ['[4*][C@H](C[8*])C(N)=O', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1CCCN1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1CCCN1', ['6', '13']], ['[4*][C@H](C[8*])C(N)=O', '[16*]c1ccc(O)cc1', ['8', '16']]] |
O=C(NCC1CCC1)c1csc(-c2ccco2)n1 | {
"ESOL (logS)": -5.944260800000001,
"LogP": 2.9330000000000016,
"Molecular Weight": 262.334,
"QED": 0.9212947543704201
} | C13H14N2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC1', '[14*]c1csc([14*])n1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']], ['[14*]c1csc([14*])n1', '[14*]c1ccco1', ['14', '14']]] |
N=C1S/C(=C\c2conc2-c2ccc([N+](=O)[O-])cc2)C(=O)N1c1nccs1 | {
"ESOL (logS)": -6.986401700000001,
"LogP": 3.7619700000000016,
"Molecular Weight": 399.41300000000007,
"QED": 0.4018973519978254
} | C16H9N5O4S2 | ['[7*]=C1SC(=N)N([10*])C1=O', '[7*]=Cc1conc1[14*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[14*]c1nccs1'] | [['[7*]=C1SC(=N)N([10*])C1=O', '[7*]=Cc1conc1[14*]', ['7', '7']], ['[7*]=C1SC(=N)N([10*])C1=O', '[14*]c1nccs1', ['10', '14']], ['[7*]=Cc1conc1[14*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['14', '16']]] |
CCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1cnn(C)c1 | {
"ESOL (logS)": -5.6662348,
"LogP": 2.2028,
"Molecular Weight": 302.334,
"QED": 0.9398354216351805
} | C15H18N4O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cnn(C)c1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
Nc1nc(CCC(=O)N2C[C@@H](CO)C[C@H](CN3CCCC3)C2)n[nH]1 | {
"ESOL (logS)": -5.691477000000001,
"LogP": -0.12769999999999854,
"Molecular Weight": 336.4400000000001,
"QED": 0.6673057635796557
} | C16H28N6O2 | ['[14*]c1n[nH]c(N)n1', '[1*]C(=O)CC[8*]', '[5*]N1C[C@@H]([15*])C[C@H]([15*])C1', '[8*]CO', '[4*]C[8*]', '[5*]N1CCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1C[C@@H]([15*])C[C@H]([15*])C1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCC1', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1n[nH]c(N)n1', ['8', '14']], ['[8*]CO', '[5*]N1C[C@@H]([15*])C[C@H]([15*])C1', ['8', '15']], ['[4*]C[8*]', '[5*]N1C[C@@H]([15*])C[C@H]([15*])C1', ['8', '15']]] |
CC1=NNC(=O)CC1c1ccc(OC2CCN(C3CCC3)CC2)cc1 | {
"ESOL (logS)": -6.515892000000003,
"LogP": 3.061700000000002,
"Molecular Weight": 341.4550000000002,
"QED": 0.9156258724593624
} | C20H27N3O2 | ['[15*]C1CC(=O)NN=C1C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[15*]C1CCC1'] | [['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[15*]C1CCC1', ['5', '15']], ['[15*]C1CC(=O)NN=C1C', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
Fc1ccc(C(C2Cc3ccccc3O2)n2cnnn2)cc1 | {
"ESOL (logS)": -5.08243,
"LogP": 2.4052999999999995,
"Molecular Weight": 296.305,
"QED": 0.7445295086448415
} | C16H13FN4O | ['[16*]c1ccc(F)cc1', '[8*]C([8*])[8*]', '[13*]C1Cc2ccccc2O1', '[9*]n1cnnn1'] | [['[8*]C([8*])[8*]', '[9*]n1cnnn1', ['8', '9']], ['[8*]C([8*])[8*]', '[13*]C1Cc2ccccc2O1', ['8', '13']], ['[8*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1nc(SCC(=O)c2ccc(Cl)s2)c2oc3ccccc3c2n1 | {
"ESOL (logS)": -8.114040400000002,
"LogP": 5.374320000000003,
"Molecular Weight": 374.87400000000014,
"QED": 0.2726729814136714
} | C17H11ClN2O2S2 | ['[14*]c1nc(C)nc2c1oc1ccccc12', '[11*]S[11*]', '[4*]CC([6*])=O', '[14*]c1ccc(Cl)s1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[14*]c1ccc(Cl)s1', ['6', '14']], ['[11*]S[11*]', '[14*]c1nc(C)nc2c1oc1ccccc12', ['11', '14']]] |
CNc1c([N+](=O)[O-])nn(-c2ccc3c(c2)OCCO3)[n+]1[O-] | {
"ESOL (logS)": -3.4269657999999996,
"LogP": 0.2267999999999999,
"Molecular Weight": 293.23900000000003,
"QED": 0.3720539438518857
} | C11H11N5O5 | ['[5*]NC', '[9*]n1nc([N+](=O)[O-])c([14*])[n+]1[O-]', '[16*]c1ccc2c(c1)OCCO2'] | [['[5*]NC', '[9*]n1nc([N+](=O)[O-])c([14*])[n+]1[O-]', ['5', '14']], ['[9*]n1nc([N+](=O)[O-])c([14*])[n+]1[O-]', '[16*]c1ccc2c(c1)OCCO2', ['9', '16']]] |
CCCNC(=O)CNC(=O)CN(C)C(=O)c1ccccc1 | {
"ESOL (logS)": -6.7490062,
"LogP": 0.40100000000000047,
"Molecular Weight": 291.351,
"QED": 0.7630988008502394
} | C15H21N3O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1c(C(=O)N[C@@H]2CCCN(C(=O)NC(C)C)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -10.402868000000005,
"LogP": 6.120120000000005,
"Molecular Weight": 548.9020000000003,
"QED": 0.40308758401655476
} | C26H28Cl3N5O2 | ['[9*]n1nc([14*])c(C)c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC[C@@H]([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C', '[16*]c1ccc(Cl)cc1Cl', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC[C@@H]([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC[C@@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c(C)c1[14*]', ['6', '14']], ['[9*]n1nc([14... |
Cc1nc(N2CCC(C(N)=O)CC2)c2c(-c3cccs3)csc2n1 | {
"ESOL (logS)": -5.9815000000000005,
"LogP": 3.429920000000002,
"Molecular Weight": 358.49199999999996,
"QED": 0.7784449489907868
} | C17H18N4OS2 | ['[14*]c1nc(C)nc2scc([16*])c12', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O', '[14*]c1cccs1'] | [['[5*]N1CCC([15*])CC1', '[14*]c1nc(C)nc2scc([16*])c12', ['5', '14']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[14*]c1cccs1', '[14*]c1nc(C)nc2scc([16*])c12', ['14', '16']]] |
COc1ccc(OC)c(CNC(=O)Cc2noc3ccccc23)c1 | {
"ESOL (logS)": -7.6108394,
"LogP": 2.703900000000001,
"Molecular Weight": 326.352,
"QED": 0.7537615921032279
} | C18H18N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1noc2ccccc12'] | [['[1*]C(=O)C[8*]', '[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*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1noc2ccccc12', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
COc1ccc(C[C@H](C)C(=O)NC[C@@H]2CN3CCCC[C@@H]3CO2)cc1 | {
"ESOL (logS)": -7.5113992,
"LogP": 2.2432999999999996,
"Molecular Weight": 346.4710000000001,
"QED": 0.858277883018253
} | C20H30N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)[C@@H](C)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1CN2CCCC[C@@H]2CO1'] | [['[1*]C(=O)[C@@H](C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@@H]1CN2CCCC[C@@H]2CO1', ['8', '13']], ['[1*]C(=O)[C@@H](C)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | {
"ESOL (logS)": -21.479267799999995,
"LogP": 4.049200000000005,
"Molecular Weight": 1230.688999999999,
"QED": 0.12914083904896323
} | C64H115N11O12 | ['[7*]=CCC', '[7*]=CC[C@@H](C)[C@H]([8*])O', '[13*][C@@H]1NC(=O)[C@@H]([13*])N(C)C(=O)[C@@H]([13*])NC(=O)[C@@H]([13*])N(C)C(=O)CN(C)C(=O)[C@H]([13*])NC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@@H](C)NC1=O', '[8*]CC', '[8*]CC(C)C', '[8*]C(C)C', '[8*]CC(C)C', '[8*]CC', '[8... | [['[7*]=CCC', '[7*]=CC[C@@H](C)[C@H]([8*])O', ['7', '7']], ['[7*]=CC[C@@H](C)[C@H]([8*])O', '[13*][C@@H]1NC(=O)[C@@H]([13*])N(C)C(=O)[C@@H]([13*])NC(=O)[C@@H]([13*])N(C)C(=O)CN(C)C(=O)[C@H]([13*])NC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@@H](C)NC1=O', ['8', '13']], ['[... |
CN1CCN(CCc2ccc(-c3ncc(-c4cccc(-c5cnc(-c6ccc(CCN7CCN(C)CC7)cc6)o5)c4)o3)cc2)CC1 | {
"ESOL (logS)": -14.259774000000006,
"LogP": 5.910400000000005,
"Molecular Weight": 616.8100000000004,
"QED": 0.19200458309642296
} | C38H44N6O2 | ['[5*]N1CCN(C)CC1', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1cnc([14*])o1', '[16*]c1cccc([16*])c1', '[14*]c1cnc([14*])o1', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N1CCN(C)CC1'] | [['[4*]CC[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cnc([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1cnc([14*])o1', '[16*]c1cccc([16*])c1', ['14', '... |
Nc1cc(-c2n[nH]c(-c3cccs3)n2)ccc1O | {
"ESOL (logS)": -3.960937200000001,
"LogP": 2.488000000000001,
"Molecular Weight": 258.30600000000004,
"QED": 0.48648344933151305
} | C12H10N4OS | ['[16*]c1ccc(O)c(N)c1', '[14*]c1n[nH]c([14*])n1', '[14*]c1cccs1'] | [['[14*]c1n[nH]c([14*])n1', '[14*]c1cccs1', ['14', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccc(O)c(N)c1', ['14', '16']]] |
CCCc1cc(C(=O)N(CCOC)[C@@H]2CCS(=O)(=O)C2)sc1C | {
"ESOL (logS)": -8.3583542,
"LogP": 2.284720000000001,
"Molecular Weight": 359.5130000000001,
"QED": 0.7491955686223221
} | C16H25NO4S2 | ['[8*]CCC', '[14*]c1cc([16*])c(C)s1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[3*]OC', '[15*][C@@H]1CCS(=O)(=O)C1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*][C@@H]1CCS(=O)(=O)C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)s1', ['6', '14']], ['[8*]CCC', '[14*]c1cc([16*])c(C)s1', ['8', '16']]] |
CCCCCNC(=O)N1CCN(C(=O)OCC)CC1 | {
"ESOL (logS)": -6.0044272,
"LogP": 1.6602999999999999,
"Molecular Weight": 271.361,
"QED": 0.7735371459713292
} | C13H25N3O3 | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']]] |
CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(Cl)c1 | {
"ESOL (logS)": -13.149640600000005,
"LogP": 7.839900000000007,
"Molecular Weight": 557.1780000000001,
"QED": 0.3112342612058937
} | C35H41ClN2O2 | ['[8*]C(C)C', '[15*][C@]1(C)CCC[C@]2(C)c3ccc([16*])cc3CC[C@@H]12', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[15*][C@]1(C)CCC[C@]2(C)c3ccc([16*])cc3CC[C@@H]12', ['6', '15']], ['[8*]C(C)C', '[15*][C@]1(C)C... |
O=C(Nc1ccc2c(c1)OCO2)Nc1ccnc2c(F)cccc12 | {
"ESOL (logS)": -5.301211800000001,
"LogP": 3.7466000000000017,
"Molecular Weight": 325.29900000000004,
"QED": 0.752558441504912
} | C17H12FN3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', '[5*]N[5*]', '[16*]c1ccnc2c(F)cccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccnc2c(F)cccc12', ['5', '16']]] |
COc1ccc(-c2cc3nccc(-c4cccnc4)n3n2)cc1 | {
"ESOL (logS)": -5.788636400000001,
"LogP": 3.4669000000000016,
"Molecular Weight": 302.337,
"QED": 0.5812888866669049
} | C18H14N4O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc2nccc([14*])n2n1', '[16*]c1cccnc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1cc2nccc([14*])n2n1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1cc2nccc([14*])n2n1', '[16*]c1cccnc1', ['14', '16']]] |
COc1ccc(Oc2cc(C(F)(F)F)cnc2C(N)=O)cc1 | {
"ESOL (logS)": -6.296057400000001,
"LogP": 3.0002000000000013,
"Molecular Weight": 312.247,
"QED": 0.9414784547504351
} | C14H11F3N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1ncc([16*])cc1[16*]', '[8*]C(F)(F)F', '[6*]C(N)=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[14*]c1ncc([16*])cc1[16*]', ['3', '16']], ['[6*]C(N)=O', '[14*]c1ncc([16*])cc1[16*]', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1ncc([16*])cc1[16*]', ['8', '16']]] |
CC(=O)c1ccc(N2CCN(Cc3ncc(-c4ccc(F)cc4)o3)CC2)cc1 | {
"ESOL (logS)": -8.085962000000002,
"LogP": 4.005500000000003,
"Molecular Weight": 379.4350000000001,
"QED": 0.6272459573677671
} | C22H22FN3O2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cnc([14*])o1', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cnc([14*])o1', ['8', '14']], ['[14*]c1cnc([14*])o1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
C=CCSc1ncnc2c1cnn2CC=C | {
"ESOL (logS)": -6.0932864,
"LogP": 2.2904,
"Molecular Weight": 232.31199999999998,
"QED": 0.4504924290047343
} | C11H12N4S | ['[4*]CC=C', '[11*]S[11*]', '[9*]n1ncc2c([14*])ncnc21', '[8*]CC=C'] | [['[4*]CC=C', '[11*]S[11*]', ['4', '11']], ['[8*]CC=C', '[9*]n1ncc2c([14*])ncnc21', ['8', '9']], ['[11*]S[11*]', '[9*]n1ncc2c([14*])ncnc21', ['11', '14']]] |
COc1ccc(CN(C)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2[C@H](C)O)cc1 | {
"ESOL (logS)": -8.250837800000003,
"LogP": 3.977000000000003,
"Molecular Weight": 419.56900000000024,
"QED": 0.6569443076752204
} | C26H33N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[15*][C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[15*]', '[8*][C@H](C)O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[15*][C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[15*]', ['5', '15']], ['[8*][C@H](C)O', '[15*][C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[15*]', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '1... |
C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(O)c2c1O[C@H](c1ccccc1O)CC2=O | {
"ESOL (logS)": -10.025709800000005,
"LogP": 4.795800000000007,
"Molecular Weight": 426.5090000000002,
"QED": 0.47409270466611636
} | C25H30O6 | ['[8*]C[C@@H](CCC(C)(C)O)C(=C)C', '[13*][C@@H]1CC(=O)c2c(O)cc(O)c([16*])c2O1', '[16*]c1ccccc1O'] | [['[8*]C[C@@H](CCC(C)(C)O)C(=C)C', '[13*][C@@H]1CC(=O)c2c(O)cc(O)c([16*])c2O1', ['8', '16']], ['[13*][C@@H]1CC(=O)c2c(O)cc(O)c([16*])c2O1', '[16*]c1ccccc1O', ['13', '16']]] |
COc1coc(C(=O)Nc2nc(-c3ccncc3)cs2)cc1=O | {
"ESOL (logS)": -5.837985400000001,
"LogP": 2.4192,
"Molecular Weight": 329.33700000000005,
"QED": 0.7897350572012143
} | C15H11N3O4S | ['[3*]OC', '[14*]c1cc(=O)c([16*])co1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc(=O)c([16*])co1', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c([16*])co1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
Cc1ccc(C)c(-n2c(C)cc(/C=N/NC(=O)c3c(C)nc4cc(C)ccn34)c2C)c1 | {
"ESOL (logS)": -7.953689600000003,
"LogP": 4.7394200000000035,
"Molecular Weight": 413.5250000000002,
"QED": 0.3879567384730043
} | C25H27N5O | ['[16*]c1cc(C)ccc1C', '[6*]C(=O)N/N=C/c1cc(C)n([9*])c1C', '[14*]c1c(C)nc2cc(C)ccn12'] | [['[6*]C(=O)N/N=C/c1cc(C)n([9*])c1C', '[14*]c1c(C)nc2cc(C)ccn12', ['6', '14']], ['[6*]C(=O)N/N=C/c1cc(C)n([9*])c1C', '[16*]c1cc(C)ccc1C', ['9', '16']]] |
Cn1c(N2CCCCC2Cn2cncn2)c(C#N)c(=O)n(C)c1=O | {
"ESOL (logS)": -3.2600132000000013,
"LogP": -0.39371999999999874,
"Molecular Weight": 329.36400000000015,
"QED": 0.759602777043248
} | C15H19N7O2 | ['[14*]c1c(C#N)c(=O)n(C)c(=O)n1C', '[5*]N1CCCCC1[13*]', '[8*]C[8*]', '[9*]n1cncn1'] | [['[5*]N1CCCCC1[13*]', '[14*]c1c(C#N)c(=O)n(C)c(=O)n1C', ['5', '14']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
Cc1cccc(CN2CCN(c3cc(Oc4ccc(CC(C)(Oc5ccccc5)C(=O)O)cc4)nc(N)n3)CC2)c1 | {
"ESOL (logS)": -13.129018200000003,
"LogP": 4.946520000000003,
"Molecular Weight": 553.6630000000001,
"QED": 0.28162704164287566
} | C32H35N5O4 | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1cc([14*])nc(N)n1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C(C)(C[8*])C(=O)O', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C(C)(C[8*])C(=O)O', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([14*])nc(N)n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc([14*])nc(N)n1', ['5', '14']], ['... |
C[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(c3ccc4nnc(Cl)n4n3)CC2)cc1 | {
"ESOL (logS)": -8.4557148,
"LogP": 2.7030000000000003,
"Molecular Weight": 484.00400000000025,
"QED": 0.5329794120030313
} | C24H30ClN7O2 | ['[5*]N1CCN(C)C(=O)[C@H]1C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCC([15*])CC1', '[14*]c1ccc2nnc(Cl)n2n1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN(C)C(=O)[C@H]1C', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccc2nnc(Cl)n2n1', ['5', '14']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
COC(=O)CCn1c(=O)cc(C(F)(F)F)c2c(C)n(C)nc21 | {
"ESOL (logS)": -4.6550069999999995,
"LogP": 1.6253199999999999,
"Molecular Weight": 317.26700000000005,
"QED": 0.8070832510002407
} | C13H14F3N3O3 | ['[3*]OC', '[1*]C(=O)CC[8*]', '[9*]n1c(=O)cc([16*])c2c(C)n(C)nc21', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[8*]', '[9*]n1c(=O)cc([16*])c2c(C)n(C)nc21', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1c(=O)cc([16*])c2c(C)n(C)nc21', ['8', '16']]] |
CCc1nncn1-c1ccc(OCc2cccc(F)c2)cc1 | {
"ESOL (logS)": -7.354578600000001,
"LogP": 3.5478000000000023,
"Molecular Weight": 297.33299999999997,
"QED": 0.722804542399117
} | C17H16FN3O | ['[8*]CC', '[9*]n1cnnc1[14*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[9*]n1cnnc1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CSC[C@H](C)NC(=O)C(=O)Nc1ccc(Oc2cccc(F)c2)cc1 | {
"ESOL (logS)": -8.288287200000001,
"LogP": 3.424200000000001,
"Molecular Weight": 362.42600000000004,
"QED": 0.772901270220305
} | C18H19FN2O3S | ['[11*]SC', '[4*]C[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[4*]C[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])C', '[11*]SC', ['4', '11']], ['[5*]N[5*]', '[16*]c1cc... |
CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cnn(-c3ccc(Cl)c(Cl)c3)c1-2 | {
"ESOL (logS)": -13.021456200000003,
"LogP": 8.427200000000004,
"Molecular Weight": 487.4710000000002,
"QED": 0.3403627830035667
} | C27H32Cl2N2O2 | ['[8*]C(C)(C)CCCCCC', '[9*]n1ncc2c1-c1c(O)cc([16*])cc1OC2(C)C', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[8*]C(C)(C)CCCCCC', '[9*]n1ncc2c1-c1c(O)cc([16*])cc1OC2(C)C', ['8', '16']], ['[9*]n1ncc2c1-c1c(O)cc([16*])cc1OC2(C)C', '[16*]c1ccc(Cl)c(Cl)c1', ['9', '16']]] |
COC(=O)c1cc(C[NH+]2CCC[C@@H]2C(=O)Nc2nccs2)c(C)s1 | {
"ESOL (logS)": -6.2201661999999995,
"LogP": 1.48562,
"Molecular Weight": 366.48800000000006,
"QED": 0.7866076937682999
} | C16H20N3O3S2+ | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([16*])c(C)s1', '[4*]C[8*]', '[5*][NH+]1CCC[C@@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*][NH+]1CCC[C@@H]1[13*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[5*][NH+]1CCC[C@@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)s1', ['6', '14']], ['[4*]C[8*]', '... |
Cc1ccc(OCc2nc3ccccc3n2C(C(=O)Nc2c(C)cccc2C)C2CC2)cc1 | {
"ESOL (logS)": -11.277392600000004,
"LogP": 6.130360000000005,
"Molecular Weight": 439.55900000000025,
"QED": 0.3767901137553816
} | C28H29N3O2 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1c([14*])nc2ccccc21', '[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', '[16*]c1c(C)cccc1C', '[15*]C1CC1'] | [['[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C(=O)C([8*])[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '14']], ['[1*]C(=... |
Nc1nccc2cc(NC(C(=O)NCc3ccccc3)c3ccccc3)ccc12 | {
"ESOL (logS)": -8.8898534,
"LogP": 4.286600000000003,
"Molecular Weight": 382.4670000000001,
"QED": 0.46478566065399934
} | C24H22N4O | ['[16*]c1ccc2c(N)nccc2c1', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(N)nccc2c1', ['5', '16']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=S(=O)(NC1CCCC(C(F)(F)F)C1)c1ccc2c(c1)CCO2 | {
"ESOL (logS)": -5.8652858000000005,
"LogP": 3.020900000000001,
"Molecular Weight": 349.3740000000001,
"QED": 0.9126141216644104
} | C15H18F3NO3S | ['[12*]S(=O)(=O)c1ccc2c(c1)CCO2', '[5*]N[5*]', '[15*]C1CCCC([15*])C1', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)CCO2', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCC([15*])C1', ['5', '15']], ['[8*]C(F)(F)F', '[15*]C1CCCC([15*])C1', ['8', '15']]] |
COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1cc2ccccc2oc1=O | {
"ESOL (logS)": -7.4143066000000015,
"LogP": 3.268200000000002,
"Molecular Weight": 367.3130000000001,
"QED": 0.22374994713283472
} | C19H13NO7 | ['[3*]OC', '[16*]c1ccc(/C=C/[N+](=O)[O-])cc1[16*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc2ccccc2oc1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc(/C=C/[N+](=O)[O-])cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(/C=C/[N+](=O)[O-])cc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc2ccccc2oc1=O', ['6', '16']]] |
Nc1c(C(=O)N/N=C/c2ccc(F)cc2)oc2nc(C(F)(F)F)ccc12 | {
"ESOL (logS)": -5.967932800000002,
"LogP": 3.331800000000001,
"Molecular Weight": 366.27400000000006,
"QED": 0.4223860242174217
} | C16H10F4N4O2 | ['[14*]c1ccc2c(N)c([14*])oc2n1', '[6*]C(=O)N/N=C/c1ccc(F)cc1', '[8*]C(F)(F)F'] | [['[6*]C(=O)N/N=C/c1ccc(F)cc1', '[14*]c1ccc2c(N)c([14*])oc2n1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc2c(N)c([14*])oc2n1', ['8', '14']]] |
Cc1ccc(NC(=O)N(C)Cc2cnn(C)c2)cc1F | {
"ESOL (logS)": -5.1040106000000005,
"LogP": 2.5315200000000004,
"Molecular Weight": 276.315,
"QED": 0.9361890115484299
} | C14H17FN4O | ['[16*]c1ccc(C)c(F)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(F)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
COC(=O)c1ccc(N)c(Oc2ccc3ncccc3c2)c1 | {
"ESOL (logS)": -5.628139000000001,
"LogP": 3.395900000000001,
"Molecular Weight": 294.31000000000006,
"QED": 0.5916773090641125
} | C17H14N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(N)c([16*])c1', '[3*]O[3*]', '[16*]c1ccc2ncccc2c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc(N)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2ncccc2c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(N)c([16*])c1', ['6', '16']]] |
COc1ccc(C(N)C(=O)NCCC(C)C)cc1O | {
"ESOL (logS)": -6.453941199999999,
"LogP": 1.5628999999999995,
"Molecular Weight": 266.34099999999995,
"QED": 0.7292542145131201
} | C14H22N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[1*]C(=O)C([8*])N', '[5*]N[5*]', '[4*]CCC(C)C'] | [['[1*]C(=O)C([8*])N', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])N', '[16*]c1ccc([16*])c(O)c1', ['8', '16']]] |
O=C(NCc1ccccc1Cl)c1cc(-c2ccccn2)[nH]n1 | {
"ESOL (logS)": -6.333825000000001,
"LogP": 3.0551000000000013,
"Molecular Weight": 312.76,
"QED": 0.7775354282103615
} | C16H13ClN4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl', '[14*]c1cc([14*])[nH]n1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[14*]c1cc([14*])[nH]n1', '[14*]c1ccccn1', ['14', '14']]] |
COC(=O)N(CCO[C@H]1CNC[C@H]1Cc1cc(C)cc(N)n1)CCc1cccc(F)c1 | {
"ESOL (logS)": -10.260046400000002,
"LogP": 2.5695200000000007,
"Molecular Weight": 430.52400000000017,
"QED": 0.6356437886730919
} | C23H31FN4O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[15*][C@@H]1CNC[C@@H]1[15*]', '[8*]C[8*]', '[14*]c1cc(C)cc(N)n1', '[4*]CC[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1CNC[C@@H]1[15*]', ['3', '15']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[8*]C[8*]', '[14*]c1cc(C)cc(N)n1... |
O=C(CSc1nc2sc3c(c2c(=O)n1CC1CCC1)CCCC3)c1cccs1 | {
"ESOL (logS)": -9.747086000000003,
"LogP": 5.173400000000004,
"Molecular Weight": 430.6200000000003,
"QED": 0.30737677669166713
} | C21H22N2O2S3 | ['[4*]CC([6*])=O', '[11*]S[11*]', '[9*]n1c([14*])nc2sc3c(c2c1=O)CCCC3', '[8*]C[8*]', '[15*]C1CCC1', '[14*]c1cccs1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nc2sc3c(c2c1=O)CCCC3', ['8', '9']], ['[8*]C[8*]', '[15*]C1CCC1', ['8', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nc2sc3c(c2c1=O)CCCC3', ['11', '14']]] |
COc1cc2c(cc1O)C(c1cc(C#N)ccc1F)NCC2 | {
"ESOL (logS)": -4.4409738,
"LogP": 2.646680000000001,
"Molecular Weight": 298.31700000000006,
"QED": 0.8943103970706032
} | C17H15FN2O2 | ['[3*]OC', '[16*]c1cc2c(cc1O)C(c1cc(C#N)ccc1F)NCC2'] | [['[3*]OC', '[16*]c1cc2c(cc1O)C(c1cc(C#N)ccc1F)NCC2', ['3', '16']]] |
COc1ccccc1Nc1cc(C(F)(F)F)cnc1N | {
"ESOL (logS)": -5.5840926,
"LogP": 3.434800000000001,
"Molecular Weight": 283.253,
"QED": 0.9055638212774668
} | C13H12F3N3O | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[16*]c1cnc(N)c([16*])c1', '[8*]C(F)(F)F'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1cnc(N)c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cnc(N)c([16*])c1', ['8', '16']]] |
Nc1c[nH]nc1C(=O)Nc1ccc2ncccc2c1 | {
"ESOL (logS)": -3.5574550000000005,
"LogP": 1.7924000000000002,
"Molecular Weight": 253.26500000000001,
"QED": 0.6482582818435056
} | C13H11N5O | ['[14*]c1n[nH]cc1N', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2ncccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2ncccc2c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1N', ['6', '14']]] |
CCCc1ncc(C(=O)Nc2cccc(NC(=O)NC)c2)s1 | {
"ESOL (logS)": -7.0045884,
"LogP": 3.0992000000000006,
"Molecular Weight": 318.402,
"QED": 0.791880612940801
} | C15H18N4O2S | ['[8*]CCC', '[14*]c1cnc([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[8*]CCC', '[14*]c1cnc([14*])s... |
O=C(/C=C/c1ccc(O)cc1)c1cccc(NS(=O)(=O)c2cccc(O)c2)c1 | {
"ESOL (logS)": -8.594364200000001,
"LogP": 3.7947000000000015,
"Molecular Weight": 395.43600000000015,
"QED": 0.4350994706341146
} | C21H17NO5S | ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)cc1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(O)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(O)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)cc1', ['7', '7']]] |
COc1c(Br)cc(CC(=O)O)cc1Br | {
"ESOL (logS)": -5.6644006000000005,
"LogP": 2.8473000000000006,
"Molecular Weight": 323.96799999999996,
"QED": 0.9300416539286533
} | C9H8Br2O3 | ['[3*]OC', '[16*]c1cc(Br)c([16*])c(Br)c1', '[8*]CC(=O)O'] | [['[3*]OC', '[16*]c1cc(Br)c([16*])c(Br)c1', ['3', '16']], ['[8*]CC(=O)O', '[16*]c1cc(Br)c([16*])c(Br)c1', ['8', '16']]] |
CCOC(=O)CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)o2)C1=O | {
"ESOL (logS)": -6.364477000000002,
"LogP": 1.7156,
"Molecular Weight": 366.39500000000027,
"QED": 0.5747686822565647
} | C16H18N2O6S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[7*]=C1SC(=O)N([10*])C1=O', '[7*]=Cc1ccc([14*])o1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCOCC1', '[7*]=Cc1ccc([14*])o1', ['5', '14']], ['[7*]=C1SC(=O)N([10*])C1=O', '[7*]=Cc1ccc([14*])o1', ['7', '7']], ['[1*]C(=O)C[8*]', '[7*]=C1SC(=O)N([10*])C1=O', ['8', '10']]] |
Cc1ccc2ncc(C(=O)N3CCN(C(=O)C4CC4)CC3)c(N3CCC4(CC3)OCCO4)c2c1 | {
"ESOL (logS)": -6.1702888000000025,
"LogP": 2.5809200000000008,
"Molecular Weight": 464.56600000000043,
"QED": 0.6952293936495357
} | C26H32N4O4 | ['[16*]c1cnc2ccc(C)cc2c1[16*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CC1', '[5*]N1CCC2(CC1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCC2(CC1)OCCO2', '[16*]c1cnc2ccc(C)cc2c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cnc2ccc(C)cc2c1[16*]', ['6', '16']]] |
O=C(O)C(=O)/C=C(\O)c1cccc(NCc2ccccc2)c1 | {
"ESOL (logS)": -7.457641000000001,
"LogP": 2.851300000000001,
"Molecular Weight": 297.31,
"QED": 0.43340992134890577
} | C17H15NO4 | ['[7*]=CC(=O)C(=O)O', '[7*]=C(O)c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=C(O)c1cccc([16*])c1', ['5', '16']], ['[7*]=CC(=O)C(=O)O', '[7*]=C(O)c1cccc([16*])c1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN(CC1CCCO1)C(=O)C1CCN(C(=O)OC(C)(C)C)C1 | {
"ESOL (logS)": -4.917846,
"LogP": 1.8807999999999994,
"Molecular Weight": 312.4100000000001,
"QED": 0.7982053550928192
} | C16H28N2O4 | ['[5*]N([5*])C', '[4*]C[8*]', '[13*]C1CCCO1', '[1*]C([6*])=O', '[5*]N1CCC([15*])C1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8',... |
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