smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc2ccccc12 | {
"ESOL (logS)": -8.9392788,
"LogP": 2.8327999999999998,
"Molecular Weight": 429.4540000000002,
"QED": 0.3374187763447244
} | C20H19N3O6S | ['[4*]C(C)C(=O)NO', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1[N+](=O)[O-]', '[12*]S(=O)(=O)c1cccc2ccccc12'] | [['[4*]C(C)C(=O)NO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cccc2ccccc12', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccccc1[N+](=O)[O-]', ['8', '16']]] |
CN(C(=O)c1ccc2c(c1)CCC(=O)N2C)c1ccc(Cl)cn1 | {
"ESOL (logS)": -5.006657400000001,
"LogP": 2.920600000000001,
"Molecular Weight": 329.787,
"QED": 0.8509091433532858
} | C17H16ClN3O2 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC(=O)N2C', '[14*]c1ccc(Cl)cn1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC(=O)N2C', ['6', '16']]] |
CCCN1CCO[C@@H](c2nc3c(s2)[C@H]([NH2+]C)CCC3)C1 | {
"ESOL (logS)": -5.251162000000001,
"LogP": 1.4969999999999999,
"Molecular Weight": 296.4600000000001,
"QED": 0.9153322885474049
} | C15H26N3OS+ | ['[4*]CCC', '[5*]N1CCO[C@@H]([13*])C1', '[14*]c1nc2c(s1)[C@H]([NH2+]C)CCC2'] | [['[4*]CCC', '[5*]N1CCO[C@@H]([13*])C1', ['4', '5']], ['[5*]N1CCO[C@@H]([13*])C1', '[14*]c1nc2c(s1)[C@H]([NH2+]C)CCC2', ['13', '14']]] |
CN[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NNc1ccccc1 | {
"ESOL (logS)": -8.986590000000003,
"LogP": -1.0073999999999954,
"Molecular Weight": 392.46000000000004,
"QED": 0.26529621141291104
} | C18H28N6O4 | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[4*][C@@H](C)C(=O)NNc1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]NC', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C)C(=O)NNc1ccccc1', '[5*]N[5*]', ['4', '5']]] |
CCOC(=O)c1cc(-c2cccc(OCc3cccc(OC)c3)c2)on1 | {
"ESOL (logS)": -9.401635800000001,
"LogP": 4.105900000000003,
"Molecular Weight": 353.3740000000001,
"QED": 0.5955153757669389
} | C20H19NO5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8'... |
COC(=O)c1ccc(COC(=O)c2cc(Cl)c[nH]2)cc1 | {
"ESOL (logS)": -6.0623482,
"LogP": 2.8117,
"Molecular Weight": 293.70599999999996,
"QED": 0.8802078785054405
} | C14H12ClNO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc(Cl)c[nH]1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)c[nH]1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(NC(=O)OC(C)(C)C)c1cc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)ccc1F | {
"ESOL (logS)": -16.452058400000002,
"LogP": 5.980700000000006,
"Molecular Weight": 647.7770000000003,
"QED": 0.15019573510053608
} | C33H38FN7O4S | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[16*]c1ccc(F)c([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]CCCC[8*]', '[14*]c1ccc([14*])nn1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5... |
CCc1nncn1CCNC(=O)N1CCc2c(F)ccc(F)c2C1 | {
"ESOL (logS)": -5.7377776,
"LogP": 1.8865999999999998,
"Molecular Weight": 335.358,
"QED": 0.9279704800448066
} | C16H19F2N5O | ['[8*]CC', '[9*]n1cnnc1[14*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCc2c(F)ccc(F)c2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2c(F)ccc(F)c2C1', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[9*]n1cnnc1[14*]', ['8', '9']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '14']]] |
COc1cccc(=O)c2c(C)n(-c3ccc4c(c3)OCO4)c(C)c12 | {
"ESOL (logS)": -5.102006800000002,
"LogP": 3.3448400000000014,
"Molecular Weight": 323.3480000000001,
"QED": 0.7255896449281319
} | C19H17NO4 | ['[3*]OC', '[9*]n1c(C)c2c([16*])cccc(=O)c2c1C', '[16*]c1ccc2c(c1)OCO2'] | [['[3*]OC', '[9*]n1c(C)c2c([16*])cccc(=O)c2c1C', ['3', '16']], ['[9*]n1c(C)c2c([16*])cccc(=O)c2c1C', '[16*]c1ccc2c(c1)OCO2', ['9', '16']]] |
S=C1CCCN2C=CSC2=N1 | {
"ESOL (logS)": -2.0342598,
"LogP": 1.9836,
"Molecular Weight": 184.289,
"QED": 0.5353380536440215
} | C7H8N2S2 | ['S=C1CCCN2C=CSC2=N1'] | [] |
CC(C)(C)CC(=O)Nc1ccc(Br)cn1 | {
"ESOL (logS)": -4.831023600000001,
"LogP": 3.2188000000000017,
"Molecular Weight": 271.158,
"QED": 0.896873098840213
} | C11H15BrN2O | ['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', '[14*]c1ccc(Br)cn1'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(Br)cn1', ['5', '14']]] |
CC(=O)N1CCc2cc(C(=O)N3CCN(C(=O)C4CC4)CC3)ccc21 | {
"ESOL (logS)": -4.051448200000001,
"LogP": 1.2899999999999998,
"Molecular Weight": 341.4110000000002,
"QED": 0.8143428729128438
} | C19H23N3O3 | ['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', ['6', '16']]] |
CC1(C)N=C(N)N=C(N)N1c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)F)cc2)cc1 | {
"ESOL (logS)": -7.6463576,
"LogP": 2.1015999999999995,
"Molecular Weight": 446.5080000000001,
"QED": 0.5799506070262146
} | C20H23FN6O3S | ['[5*]N1C(N)=NC(N)=NC1(C)C', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)F)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1C(N)=NC(N)=NC1(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)F)cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1nn(C)c(C)c1CC(=O)Oc1ccc(C(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -7.522197600000002,
"LogP": 3.4160400000000024,
"Molecular Weight": 348.40200000000004,
"QED": 0.40264652344350854
} | C21H20N2O3 | ['[16*]c1c(C)nn(C)c1C', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
CN(CCCNc1ccccc1C#N)c1ccccc1 | {
"ESOL (logS)": -7.864140400000001,
"LogP": 3.4966800000000022,
"Molecular Weight": 265.36,
"QED": 0.8124916945745595
} | C17H19N3 | ['[5*]N([5*])C', '[4*]CCC[4*]', '[5*]N[5*]', '[16*]c1ccccc1C#N', '[16*]c1ccccc1'] | [['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']]] |
C[N+](C)(CCCC(=O)NCCOC1CCCCCc2c1nnn2CCNC(=O)CCC[N+](C)(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[I-].[I-] | {
"ESOL (logS)": -16.318269799999975,
"LogP": -7.5115000000000345,
"Molecular Weight": 1233.9539999999997,
"QED": 0.019222851980264962
} | C44H69I2N17O9 | ['[5*][N+]([5*])(C)C', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[3*]OC1CCCCCc2c1nnn2[9*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[5*][N+]([5*])(C)C', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c(N)ncnc21', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c(... | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC1CCCCCc2c1nnn2[9*]', '[4*]CC[4*]', ['3', '4']], ['[1*]C(=O)CCC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[4*]', '[5*][N+](... |
COc1ccc(OC)c(C(O)CNC(=O)c2ccn(C)c(=O)c2)c1 | {
"ESOL (logS)": -6.358124199999999,
"LogP": 0.8658999999999998,
"Molecular Weight": 332.35600000000005,
"QED": 0.8190330943564061
} | C17H20N2O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]CC([8*])O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccn(C)c(=O)c1'] | [['[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']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccn(C)c(=O)c1', ['6', '16']], ['[4*]CC([8*])O', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CN1CCC(C(=O)N2CCCC(C(N)=O)C2)CC1=O | {
"ESOL (logS)": -2.4480208,
"LogP": -0.4212999999999991,
"Molecular Weight": 267.32899999999995,
"QED": 0.7371623483721813
} | C13H21N3O3 | ['[15*]C1CCN(C)C(=O)C1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CCN(C)C(=O)C1', ['6', '15']], ['[6*]C(N)=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)C=C(C(O)/C=C/c3ccccc3)C(=O)[C@@]21C | {
"ESOL (logS)": -5.829682400000001,
"LogP": 2.834900000000001,
"Molecular Weight": 394.46700000000016,
"QED": 0.6084244082372785
} | C24H26O5 | ['[7*]=CC(O)C1=C[C@@]2(O)[C@@H](C)CC[C@H]3C(=C)C(=O)O[C@H]3[C@]2(C)C1=O', '[7*]=Cc1ccccc1'] | [['[7*]=CC(O)C1=C[C@@]2(O)[C@@H](C)CC[C@H]3C(=C)C(=O)O[C@H]3[C@]2(C)C1=O', '[7*]=Cc1ccccc1', ['7', '7']]] |
CCCCCNC(=O)c1cc2ccc(Cl)cc2[nH]1 | {
"ESOL (logS)": -7.340506200000001,
"LogP": 3.7413000000000016,
"Molecular Weight": 264.756,
"QED": 0.7941512088275977
} | C14H17ClN2O | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccc(Cl)cc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccc(Cl)cc2[nH]1', ['6', '14']]] |
CCCc1cc(=O)oc2c1c1c(c3oc([N+](=O)[O-])cc32)CCC(C)(C)O1 | {
"ESOL (logS)": -6.716849400000003,
"LogP": 4.503500000000004,
"Molecular Weight": 357.36200000000014,
"QED": 0.38881497476995863
} | C19H19NO6 | ['[8*]CCC', '[16*]c1cc(=O)oc2c1c1c(c3oc([N+](=O)[O-])cc32)CCC(C)(C)O1'] | [['[8*]CCC', '[16*]c1cc(=O)oc2c1c1c(c3oc([N+](=O)[O-])cc32)CCC(C)(C)O1', ['8', '16']]] |
CN(c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1)C1CCCCC1 | {
"ESOL (logS)": -8.309296400000004,
"LogP": 4.616000000000003,
"Molecular Weight": 353.42200000000025,
"QED": 0.6286689384746353
} | C20H23N3O3 | ['[5*]N([5*])C', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['6', '16']]] |
O=c1[nH]c(=O)n(C2OCC(O)C(O)C2O)cc1F | {
"ESOL (logS)": 0.22946739999999943,
"LogP": -2.7127999999999997,
"Molecular Weight": 262.19300000000004,
"QED": 0.4358300391023962
} | C9H11FN2O6 | ['[9*]n1cc(F)c(=O)[nH]c1=O', '[13*]C1OCC(O)C(O)C1O'] | [['[9*]n1cc(F)c(=O)[nH]c1=O', '[13*]C1OCC(O)C(O)C1O', ['9', '13']]] |
O=c1[nH]c2cc(F)ccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1 | {
"ESOL (logS)": -8.030391000000002,
"LogP": 3.492300000000002,
"Molecular Weight": 443.91000000000014,
"QED": 0.49526371773768046
} | C22H23ClFN5O2 | ['[9*]n1c(=O)[nH]c2cc(F)ccc21', '[4*]CCC[8*]', '[5*]N1CCC([15*])CC1', '[9*]n1c(=O)[nH]c2cc(Cl)ccc21'] | [['[4*]CCC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1c(=O)[nH]c2cc(F)ccc21', ['8', '9']], ['[9*]n1c(=O)[nH]c2cc(Cl)ccc21', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
CC(C)CN1C(=O)C(Cc2ccc(F)cc2)Oc2cc(N)ccc21 | {
"ESOL (logS)": -6.7143774,
"LogP": 3.4006000000000007,
"Molecular Weight": 328.38700000000006,
"QED": 0.8753009580406663
} | C19H21FN2O2 | ['[13*]C1Oc2cc(N)ccc2N(CC(C)C)C1=O', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[8*]C[8*]', '[13*]C1Oc2cc(N)ccc2N(CC(C)C)C1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCC1CC(C(=O)NC(CO)Cc2c[nH]c3ccccc23)CCO1 | {
"ESOL (logS)": -7.4400546,
"LogP": 2.3926999999999996,
"Molecular Weight": 330.4280000000001,
"QED": 0.7612179410047305
} | C19H26N2O3 | ['[8*]CC', '[13*]C1CC([15*])CCO1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C[8*])CO', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C[8*])CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CC([15*])CCO1', ['6', '15']], ['[8*]CC', '[13*]C1CC([15*])CCO1', ['8', '13']], ['[4*]C(C[8*])CO', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
O=C(CCNC(=O)c1ccc(F)cc1F)Oc1ccccc1F | {
"ESOL (logS)": -7.0627960000000005,
"LogP": 2.8294000000000015,
"Molecular Weight": 323.27,
"QED": 0.6798846233521547
} | C16H12F3NO3 | ['[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']]] |
CCOc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)NCc2ccccn2)c1 | {
"ESOL (logS)": -9.294148600000003,
"LogP": 4.179900000000003,
"Molecular Weight": 458.51800000000014,
"QED": 0.5781689479172608
} | C26H26N4O4 | ['[4*]CC', '[3*]O[3*]', '[10*]N1C(=O)NC2CC1(C)Oc1c([16*])cccc12', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[10*]N1C(=O)NC2CC1(C)Oc1c([16*])cccc12', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[10*]N1C(=O)NC2CC1(C)Oc1c... |
CC(=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | {
"ESOL (logS)": -7.658364000000008,
"LogP": 7.245900000000009,
"Molecular Weight": 426.6850000000003,
"QED": 0.44244118564105256
} | C29H46O2 | ['[6*]C(C)=O', '[15*][C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12'] | [['[6*]C(C)=O', '[15*][C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12', ['6', '15']]] |
Cn1cc(C(N)=O)cc1C(=O)Nc1cccc(CN2CCOCC2)c1 | {
"ESOL (logS)": -5.962228800000001,
"LogP": 1.2084999999999997,
"Molecular Weight": 342.39900000000017,
"QED": 0.8545624087252573
} | C18H22N4O3 | ['[14*]c1cc([16*])cn1C', '[6*]C(N)=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])cn1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
OCc1nnc(SCC2CCCCC2)n1C1CC1 | {
"ESOL (logS)": -6.551818600000001,
"LogP": 2.777700000000001,
"Molecular Weight": 267.39799999999997,
"QED": 0.8334732773131198
} | C13H21N3OS | ['[8*]CO', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]C[8*]', '[15*]C1CCCCC1', '[15*]C1CC1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CO', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
N#Cc1ccc(-c2noc(C=Cc3ccc(F)cc3)n2)nc1 | {
"ESOL (logS)": -5.629144000000001,
"LogP": 3.312780000000002,
"Molecular Weight": 292.273,
"QED": 0.7398535536251605
} | C16H9FN4O | ['[14*]c1ccc(C#N)cn1', '[7*]=Cc1nc([14*])no1', '[7*]=Cc1ccc(F)cc1'] | [['[7*]=Cc1nc([14*])no1', '[7*]=Cc1ccc(F)cc1', ['7', '7']], ['[14*]c1ccc(C#N)cn1', '[7*]=Cc1nc([14*])no1', ['14', '14']]] |
CNC(=O)NNC(=O)c1cc(-c2cccs2)nc2ccccc12 | {
"ESOL (logS)": -4.479935200000002,
"LogP": 2.5371000000000006,
"Molecular Weight": 326.3810000000001,
"QED": 0.6328947933193536
} | C16H14N4O2S | ['[5*]NC', '[1*]C(=O)NNC([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', '[14*]c1cccs1'] | [['[1*]C(=O)NNC([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)NNC([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[14*]c1cccs1', ['14', '14']]] |
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(F)c(F)c3)C(=O)O2)cc1 | {
"ESOL (logS)": -15.134884600000003,
"LogP": 3.733900000000002,
"Molecular Weight": 631.6980000000003,
"QED": 0.2946067869772551
} | C31H35F2N3O7S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C[C@@H]([13*])OC1=O', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc... |
Cc1cccc(-n2nnnc2SCC(=O)N2CC(C)CC(C)C2)c1 | {
"ESOL (logS)": -6.163338000000001,
"LogP": 2.5673200000000005,
"Molecular Weight": 345.47200000000015,
"QED": 0.7970498781915133
} | C17H23N5OS | ['[16*]c1cccc(C)c1', '[9*]n1nnnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CC(C)CC(C)C1'] | [['[1*]C(=O)C[4*]', '[5*]N1CC(C)CC(C)C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1nnnc1[14*]', '[16*]c1cccc(C)c1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
C/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | {
"ESOL (logS)": -10.417983200000002,
"LogP": 5.311600000000005,
"Molecular Weight": 373.49600000000004,
"QED": 0.5696674619049859
} | C25H27NO2 | ['[7*]=C(C)c1ccccc1', '[7*]=C(c1ccc([16*])cc1)c1ccc(O)cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N(C)C'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=C(c1ccc([16*])cc1)c1ccc(O)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[7*]=C(C)c1ccccc1', '[7*]=C(c1ccc([16*])cc1)c1ccc(O)cc1', ['7', '7']]] |
COc1cc2c(cc1C(C)c1cc(OC)c(OC)c(OC)c1)OCO2 | {
"ESOL (logS)": -8.300494800000003,
"LogP": 3.6015000000000024,
"Molecular Weight": 346.37900000000013,
"QED": 0.7965043232441453
} | C19H22O6 | ['[3*]OC', '[16*]c1cc2c(cc1[16*])OCO2', '[8*]C([8*])C', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2c(cc1[16*])OCO2', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[8*]C([8*])C', '[16*]c1cc2c(cc1[16*])OCO2', ['8', '16']], ['[8*]C([8*])C',... |
C[C@@](O)(CNC(=O)C1CCCC1)c1cccs1 | {
"ESOL (logS)": -5.465935399999999,
"LogP": 2.2619999999999996,
"Molecular Weight": 253.36699999999996,
"QED": 0.8644636057240918
} | C13H19NO2S | ['[4*]C[C@@]([8*])(C)O', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@]([8*])(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[4*]C[C@@]([8*])(C)O', '[14*]c1cccs1', ['8', '14']]] |
Cc1[nH]cc(Br)c(=O)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 | {
"ESOL (logS)": -8.921676600000001,
"LogP": 5.803720000000002,
"Molecular Weight": 440.2150000000001,
"QED": 0.557887137058043
} | C19H13BrF3NO3 | ['[16*]c1c(C)[nH]cc(Br)c1=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[16*]c1c(C)[nH]cc(Br)c1=O', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCOCC1 | {
"ESOL (logS)": -3.432788600000002,
"LogP": -0.5917999999999983,
"Molecular Weight": 345.42300000000023,
"QED": 0.7810274101480654
} | C18H25N4O3+ | ['[1*]C(=O)C[4*]', '[5*][NH+]1CCC([15*])CC1', '[9*]n1c(=O)[nH]c2ccccc21', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[9*]n1c(=O)[nH]c2ccccc21', '[5*][NH+]1CCC([15*])CC1', ['9', '15']]] |
CC(c1ccccc1)N(C)C(=O)c1cn(-c2ccccc2)nn1 | {
"ESOL (logS)": -6.388802800000001,
"LogP": 3.100500000000001,
"Molecular Weight": 306.36899999999997,
"QED": 0.7439901005198293
} | C18H18N4O | ['[4*]C([8*])C', '[16*]c1ccccc1', '[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1', ['9', '16']]] |
Cc1ncc(CNc2cc(F)ccc2N2CCOCC2)cn1 | {
"ESOL (logS)": -5.7734652,
"LogP": 2.37282,
"Molecular Weight": 302.35300000000007,
"QED": 0.9394546678778211
} | C16H19FN4O | ['[16*]c1cnc(C)nc1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1cnc(C)nc1', ['8', '16']]] |
O=C1C=CCCN1C(=O)/C=C/c1ccoc1 | {
"ESOL (logS)": -3.4817658000000002,
"LogP": 1.6078999999999999,
"Molecular Weight": 217.22400000000005,
"QED": 0.7069454391304277
} | C12H11NO3 | ['[10*]N1CCC=CC1=O', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccoc1'] | [['[1*]C(=O)C=[7*]', '[10*]N1CCC=CC1=O', ['1', '10']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccoc1', ['7', '7']]] |
COc1ccc(NC(=O)c2cc(C(N)=O)cs2)c(OC)c1 | {
"ESOL (logS)": -6.310721600000001,
"LogP": 2.1165,
"Molecular Weight": 306.3430000000001,
"QED": 0.8848991883480574
} | C14H14N2O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cs1', '[6*]C(N)=O', '[3*]OC'] | [['[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*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', ['6', '16']... |
O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NC1CC1 | {
"ESOL (logS)": -5.8252978,
"LogP": 2.2340999999999998,
"Molecular Weight": 335.4540000000001,
"QED": 0.6636182148172437
} | C15H17N3O2S2 | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2sc3c(c2c(=O)[nH]1)CCCC3', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[11*]S[11*]', '[14*]c1nc2sc3c(c2c(=O)[nH]1)CCCC3', ['11', '14']]] |
CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(CCNS(=O)(=O)c3cccnc3)c2)cc1 | {
"ESOL (logS)": -12.119016800000004,
"LogP": 3.6955000000000027,
"Molecular Weight": 496.5890000000002,
"QED": 0.4420090871409273
} | C25H28N4O5S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccnc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['... |
Cc1occc1CNC(=O)C1(C)CCCN1C(=O)c1ccccc1 | {
"ESOL (logS)": -6.386100800000001,
"LogP": 2.8991200000000017,
"Molecular Weight": 326.39599999999996,
"QED": 0.9394985023798869
} | C19H22N2O3 | ['[16*]c1ccoc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1([13*])C', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1([13*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1([13*])C', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccoc1C', ['8', '16']]] |
O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)NCC1CCCO1 | {
"ESOL (logS)": -5.743571000000001,
"LogP": 0.9800999999999993,
"Molecular Weight": 330.3400000000002,
"QED": 0.7966106522491714
} | C17H18N2O5 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(=O)[nH]c2ccccc12', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(=O)[nH]c2ccccc12', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
O=C(O)CC[C@@H]1CN(c2ncnc3[nH]ccc23)CC[C@@H]1N1CCOCC1 | {
"ESOL (logS)": -6.090840000000002,
"LogP": 1.3497999999999999,
"Molecular Weight": 359.43000000000023,
"QED": 0.8319642242884995
} | C18H25N5O3 | ['[8*]CCC(=O)O', '[5*]N1CC[C@H]([15*])[C@H]([15*])C1', '[14*]c1ncnc2[nH]ccc12', '[5*]N1CCOCC1'] | [['[5*]N1CC[C@H]([15*])[C@H]([15*])C1', '[14*]c1ncnc2[nH]ccc12', ['5', '14']], ['[5*]N1CCOCC1', '[5*]N1CC[C@H]([15*])[C@H]([15*])C1', ['5', '15']], ['[8*]CCC(=O)O', '[5*]N1CC[C@H]([15*])[C@H]([15*])C1', ['8', '15']]] |
CC1=CC(C)=C(C(=O)O)C2=N[N+]3(CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)CN12 | {
"ESOL (logS)": -7.069714000000003,
"LogP": 2.715600000000001,
"Molecular Weight": 508.5300000000003,
"QED": 0.6104854948777133
} | C26H27FN5O5+ | ['[5*]N1CC[N+]2(CC1)CN1C(C)=CC(C)=C(C(=O)O)C1=N2', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[6*]C(=O)O', '[15*]C1CC1'] | [['[5*]N1CC[N+]2(CC1)CN1C(C)=CC(C)=C(C(=O)O)C1=N2', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[15*]C1CC1', ['9', '15']]] |
c1ccc2c(/N=N/N3CCCCC3)ccnc2c1 | {
"ESOL (logS)": -4.955144000000001,
"LogP": 3.719400000000002,
"Molecular Weight": 240.30999999999997,
"QED": 0.7505070133001889
} | C14H16N4 | ['c1ccc2c(/N=N/N3CCCCC3)ccnc2c1'] | [] |
Cl.ClCCCC1CCNCC1 | {
"ESOL (logS)": -4.6853334,
"LogP": 2.4268,
"Molecular Weight": 198.13699999999997,
"QED": 0.6864726132530146
} | C8H17Cl2N | ['Cl', '[8*]CCCCl', '[15*]C1CCNCC1'] | [['[8*]CCCCl', '[15*]C1CCNCC1', ['8', '15']]] |
O=C(c1cccc2nccnc12)N1CCN(c2ncccn2)CC1 | {
"ESOL (logS)": -3.7809932,
"LogP": 1.3821999999999999,
"Molecular Weight": 320.35600000000005,
"QED": 0.710008689073031
} | C17H16N6O | ['[1*]C([6*])=O', '[16*]c1cccc2nccnc12', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc2nccnc12', ['6', '16']]] |
CC(C)C(NC(=O)c1ccco1)C(=O)N(C)C1CCCCC1 | {
"ESOL (logS)": -6.955530200000002,
"LogP": 2.825100000000001,
"Molecular Weight": 306.4060000000001,
"QED": 0.9095796023903168
} | C17H26N2O3 | ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N([5*])C', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
CCN1C=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O | {
"ESOL (logS)": -5.643843400000001,
"LogP": 2.866200000000001,
"Molecular Weight": 329.3770000000001,
"QED": 0.812400022646161
} | C17H15NO4S | ['[4*]CC', '[3*]OC1=CN([5*])S(=O)(=O)c2ccccc21', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC1=CN([5*])S(=O)(=O)c2ccccc21', ['1', '3']], ['[4*]CC', '[3*]OC1=CN([5*])S(=O)(=O)c2ccccc21', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1cc2nn(CC(=O)Nc3ccc(F)c(F)c3)c(=O)n2c(Nc2ccc(F)c(C)c2)n1 | {
"ESOL (logS)": -7.772573400000002,
"LogP": 3.3074400000000015,
"Molecular Weight": 442.4010000000002,
"QED": 0.4948087091617379
} | C21H17F3N6O2 | ['[9*]n1nc2cc(C)nc([14*])n2c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', '[5*]N[5*]', '[16*]c1ccc(F)c(C)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc2cc(C)nc([14*])n2c1=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c(C)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc2cc(C)nc([14*])n2c1=O', ['8', '9']]] |
CN(CC1CCN(C(=O)OCc2ccccc2)CC1)C(=O)C[NH3+] | {
"ESOL (logS)": -5.725925600000002,
"LogP": 0.7355000000000007,
"Molecular Weight": 320.4130000000001,
"QED": 0.8688763658016472
} | C17H26N3O3+ | ['[5*]N([5*])C', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)C[NH3+]'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[NH3+]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', ... |
CS(=O)(=O)NCCNS(=O)(=O)c1ccc(Cl)cc1F | {
"ESOL (logS)": -6.128056,
"LogP": 0.30660000000000004,
"Molecular Weight": 330.7900000000001,
"QED": 0.734061470145689
} | C9H12ClFN2O4S2 | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1F'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1F', ['5', '12']]] |
CCOC(=O)Nc1ccc(NC(=O)NCc2ccncc2)cc1 | {
"ESOL (logS)": -6.899110000000001,
"LogP": 2.971700000000001,
"Molecular Weight": 314.345,
"QED": 0.7907976610122904
} | C16H18N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', ... |
O=C1OC2(CCCCC2)CC2=C1[C@H]1O[C@](CCCCN3C(=O)c4ccccc4C3=O)(Cc3ccccc31)O2 | {
"ESOL (logS)": -9.728557000000006,
"LogP": 5.397300000000006,
"Molecular Weight": 513.5900000000003,
"QED": 0.30265252531247067
} | C31H31NO6 | ['[13*][C@]12Cc3ccccc3[C@H](O1)C1=C(CC3(CCCCC3)OC1=O)O2', '[8*]CCCC[8*]', '[10*]N1C(=O)c2ccccc2C1=O'] | [['[8*]CCCC[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']], ['[8*]CCCC[8*]', '[13*][C@]12Cc3ccccc3[C@H](O1)C1=C(CC3(CCCCC3)OC1=O)O2', ['8', '13']]] |
CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(Br)cc3)cc2)CC1 | {
"ESOL (logS)": -12.945060400000006,
"LogP": 6.711100000000008,
"Molecular Weight": 519.527,
"QED": 0.3352916199462108
} | C30H35BrN2O | ['[4*]C(C)C', '[5*]N1CCN([5*])CC1', '[7*]=C(c1ccc([16*])cc1)c1ccc(Br)cc1', '[7*]=C(CCCO)c1ccccc1'] | [['[4*]C(C)C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[7*]=C(c1ccc([16*])cc1)c1ccc(Br)cc1', ['5', '16']], ['[7*]=C(c1ccc([16*])cc1)c1ccc(Br)cc1', '[7*]=C(CCCO)c1ccccc1', ['7', '7']]] |
COc1cc(C(=O)Nc2ccc(-c3cccc(C(C)=O)c3)cc2[N+](=O)[O-])cc(OC)c1OC | {
"ESOL (logS)": -11.012546400000005,
"LogP": 4.742500000000005,
"Molecular Weight": 450.44700000000023,
"QED": 0.29911897921123104
} | C24H22N2O7 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[16*]c1cccc([16*])c1', '[6*]C(C)=O', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[1*]C([6*])=O', '[... |
FC(F)(F)Cc1cnc2c(Cl)c(-c3cc(Cl)c4[nH]ccc4c3)ccn12 | {
"ESOL (logS)": -7.2173116,
"LogP": 5.894200000000001,
"Molecular Weight": 384.18800000000005,
"QED": 0.4591195266670042
} | C17H10Cl2F3N3 | ['[8*]CC(F)(F)F', '[14*]c1cnc2c(Cl)c([16*])ccn12', '[16*]c1cc(Cl)c2[nH]ccc2c1'] | [['[8*]CC(F)(F)F', '[14*]c1cnc2c(Cl)c([16*])ccn12', ['8', '14']], ['[14*]c1cnc2c(Cl)c([16*])ccn12', '[16*]c1cc(Cl)c2[nH]ccc2c1', ['16', '16']]] |
C=CCN(Cc1cccc(C#N)c1)Cc1sc(N(C)C)nc1C | {
"ESOL (logS)": -8.967869800000003,
"LogP": 3.5774000000000026,
"Molecular Weight": 326.46900000000005,
"QED": 0.7295489114938774
} | C18H22N4S | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(C#N)c1', '[4*]C[8*]', '[14*]c1nc(C)c([14*])s1', '[5*]N(C)C'] | [['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N(C)C', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[4*]C[8*]', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1 | {
"ESOL (logS)": -6.568410000000003,
"LogP": 3.4841000000000015,
"Molecular Weight": 479.5850000000004,
"QED": 0.5684802858812579
} | C25H33N7O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[9*]n1ncc2c([14*])nc([14*])nc21', '[5*]N1CCOCC1', '[16*]c1ccc(N)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N1CCOCC1', '[9*]n1ncc2c([14*])nc([14*])nc21', ['5', '14']], ['[9*]n1ncc2c([14*])nc([14*])nc21', '[5*]N1CCC([15*])CC1', ['9', '15']], ['[9*]n1ncc2c([14*])nc([14*])nc21', '[1... |
CCN(CC)C(=S)SCCn1c([N+](=O)[O-])cnc1C | {
"ESOL (logS)": -7.3085956,
"LogP": 2.45962,
"Molecular Weight": 302.425,
"QED": 0.45677668374877983
} | C11H18N4O2S2 | ['[4*]CC', '[5*]N([5*])C(=S)S[11*]', '[4*]CC', '[4*]CC[8*]', '[9*]n1c([N+](=O)[O-])cnc1C'] | [['[4*]CC', '[5*]N([5*])C(=S)S[11*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])C(=S)S[11*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])C(=S)S[11*]', ['4', '11']], ['[4*]CC[8*]', '[9*]n1c([N+](=O)[O-])cnc1C', ['8', '9']]] |
Cc1nc2ccc(C(=O)Nc3ccc4c(c3)OCC(=O)N4)cn2c1N(C)C(=O)CCc1ccccc1 | {
"ESOL (logS)": -9.157431200000001,
"LogP": 3.8215200000000022,
"Molecular Weight": 483.5280000000002,
"QED": 0.43385322966755707
} | C27H25N5O4 | ['[14*]c1c(C)nc2ccc([16*])cn12', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCC(=O)N2', '[5*]N([5*])C', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[14*]c1c(C)nc2ccc([16*])cn12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCC(=O)N2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1c(C)nc2ccc([16*])cn12', ['6', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8',... |
O=C1CCC(NC(=O)c2ccc(Br)cc2)CN1 | {
"ESOL (logS)": -3.8165674,
"LogP": 1.4575000000000002,
"Molecular Weight": 297.15200000000004,
"QED": 0.867974907065258
} | C12H13BrN2O2 | ['[15*]C1CCC(=O)NC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC(=O)NC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']]] |
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 | {
"ESOL (logS)": -9.091102200000002,
"LogP": 4.0302000000000024,
"Molecular Weight": 634.851,
"QED": 0.19414294770059864
} | C36H58O9 | ['[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@@]1([15*])C', '[6*]C(=O)O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[8*]CO'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@@]1([15*])C', ['3', '15']], ['[6*]C(=O)O', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2... |
Cc1ccc(CNS(=O)(=O)CC2CCOCC2)c(N(C)C)c1 | {
"ESOL (logS)": -7.1754869999999995,
"LogP": 1.90702,
"Molecular Weight": 326.46200000000005,
"QED": 0.8674047448649201
} | C16H26N2O3S | ['[16*]c1ccc(C)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[15*]C1CCOCC1', '[5*]N(C)C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N(C)C', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[8*]CS([12*])(=O)=O', '[15*]C1CCOCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
CC(=O)NCc1ccc(C(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1 | {
"ESOL (logS)": -5.6426932,
"LogP": 1.9058999999999997,
"Molecular Weight": 339.3510000000001,
"QED": 0.7925652435278704
} | C18H17N3O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)CO2'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)CO2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COCc1ccccc1C(=O)Nc1cc(-c2ncco2)ccc1C | {
"ESOL (logS)": -7.759350400000002,
"LogP": 4.048720000000003,
"Molecular Weight": 322.36400000000003,
"QED": 0.769472814497466
} | C19H18N2O3 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[14*]c1ncco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1ncco1', '[16*]c1ccc(C)c([16*])c1', ['14', '16']]] |
CCN(CC)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 | {
"ESOL (logS)": -6.4970508,
"LogP": 1.9531,
"Molecular Weight": 310.4190000000001,
"QED": 0.8350587944768958
} | C15H22N2O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
CCNC(=O)CN1CCC(c2cc(OC)cc(OC)c2)C1 | {
"ESOL (logS)": -6.789145799999999,
"LogP": 1.6291999999999995,
"Molecular Weight": 292.379,
"QED": 0.8656166761877053
} | C16H24N2O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])C1', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[5*]N1CCC([15*])C1', '[16*]c1cc([16*])cc([16*])c1', ['15', '16']]] |
CCOC(=O)Nc1cccc(NCc2csc(CC)n2)c1C | {
"ESOL (logS)": -8.440950600000003,
"LogP": 4.194420000000003,
"Molecular Weight": 319.4300000000001,
"QED": 0.8375774312067362
} | C16H21N3O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[8*]CC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']... |
Cc1ccc(-c2nc(C)c(C(=O)N3CCN(CCO)CC3)s2)o1 | {
"ESOL (logS)": -5.5327850000000005,
"LogP": 1.7700400000000003,
"Molecular Weight": 335.4290000000001,
"QED": 0.9220451071990523
} | C16H21N3O3S | ['[14*]c1ccc(C)o1', '[14*]c1nc(C)c([14*])s1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[14*]c1ccc(C)o1', '[14*]c1nc(C)c([14*])s1', ['14', '14']]] |
CC(C)(C)SCC(=O)NC[C@@H]1C[C@]12CCc1ccccc12 | {
"ESOL (logS)": -6.7127122,
"LogP": 3.538400000000002,
"Molecular Weight": 303.471,
"QED": 0.9215797417266389
} | C18H25NOS | ['[4*]C(C)(C)C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[15*][C@@H]1C[C@]12CCc1ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[15*][C@@H]1C[C@]12CCc1ccccc12', ['8', '15']]] |
CCC1Oc2ccc(N)nc2N(CC(=O)OC)C1=O | {
"ESOL (logS)": -3.4573717999999993,
"LogP": 0.3407999999999999,
"Molecular Weight": 265.26899999999995,
"QED": 0.7918245844885962
} | C12H15N3O4 | ['[8*]CC', '[1*]C(=O)CN1C(=O)C([13*])Oc2ccc(N)nc21', '[3*]OC'] | [['[1*]C(=O)CN1C(=O)C([13*])Oc2ccc(N)nc21', '[3*]OC', ['1', '3']], ['[8*]CC', '[1*]C(=O)CN1C(=O)C([13*])Oc2ccc(N)nc21', ['8', '13']]] |
Cn1c2cc(Br)sc2c2cnn(Cc3ccc(F)cc3F)c(=O)c21 | {
"ESOL (logS)": -6.077887600000002,
"LogP": 4.038700000000002,
"Molecular Weight": 410.24300000000017,
"QED": 0.5006721731054601
} | C16H10BrF2N3OS | ['[9*]n1ncc2c3sc(Br)cc3n(C)c2c1=O', '[8*]C[8*]', '[16*]c1ccc(F)cc1F'] | [['[8*]C[8*]', '[9*]n1ncc2c3sc(Br)cc3n(C)c2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
O=C(NCC(O)c1cccc(OC(F)F)c1)c1cccc2[nH]ccc12 | {
"ESOL (logS)": -8.067865600000001,
"LogP": 3.2327000000000012,
"Molecular Weight": 346.333,
"QED": 0.6414518074540007
} | C18H16F2N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1cccc([16*])c1', '[3*]OC(F)F', '[16*]c1cccc2[nH]ccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2[nH]ccc12', ['6', '16']], ['[4*]CC([8*])O', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(NCc1ccncc1)C1(c2cc(-c3ccccc3)on2)CC1 | {
"ESOL (logS)": -7.133354800000001,
"LogP": 3.084600000000001,
"Molecular Weight": 319.3640000000001,
"QED": 0.7844921256941139
} | C19H17N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[15*]C1([15*])CC1', '[14*]c1cc([14*])on1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[14*]c1cc([14*])on1', '[15*]C1([15*])CC1', ['14', '15']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1', ['14', '16']]] |
CC(=O)N(C)c1ccc(NCC(=O)N2CCCc3ccccc32)cc1 | {
"ESOL (logS)": -6.5562006,
"LogP": 3.0606000000000018,
"Molecular Weight": 337.42299999999994,
"QED": 0.9327914729819379
} | C20H23N3O2 | ['[1*]C(C)=O', '[5*]N([5*])C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CCC(C)(C)NC(=O)CSc1nnnn1C1CC1 | {
"ESOL (logS)": -6.373205799999999,
"LogP": 1.4048999999999996,
"Molecular Weight": 269.374,
"QED": 0.7903743122184899
} | C11H19N5OS | ['[4*]C(C)(C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1nnnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
O=C1CC(C(=O)N2CCN(Cc3ccccc3)CC2)CN1Cc1ccco1 | {
"ESOL (logS)": -6.796858800000001,
"LogP": 1.972499999999999,
"Molecular Weight": 367.4490000000002,
"QED": 0.8108388943227879
} | C21H25N3O3 | ['[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cccc(NCC(=O)c2ccc3c(c2)OCCO3)c1 | {
"ESOL (logS)": -6.739377200000002,
"LogP": 2.7612000000000005,
"Molecular Weight": 299.3260000000001,
"QED": 0.8603655590037563
} | C17H17NO4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[4*]CC([6*])=O', '[16*]c1ccc2c(c1)OCCO2'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']]] |
COc1ccc2c(c1OC)C(=O)OC2Nc1ccccc1O | {
"ESOL (logS)": -5.8350626000000005,
"LogP": 2.6905000000000014,
"Molecular Weight": 301.298,
"QED": 0.667654465552332
} | C16H15NO5 | ['[3*]OC', '[5*]NC1OC(=O)c2c1ccc([16*])c2[16*]', '[3*]OC', '[16*]c1ccccc1O'] | [['[3*]OC', '[5*]NC1OC(=O)c2c1ccc([16*])c2[16*]', ['3', '16']], ['[3*]OC', '[5*]NC1OC(=O)c2c1ccc([16*])c2[16*]', ['3', '16']], ['[5*]NC1OC(=O)c2c1ccc([16*])c2[16*]', '[16*]c1ccccc1O', ['5', '16']]] |
O=C(CNC(=O)c1ccccc1)Nc1ccc(Oc2cccnc2)nc1 | {
"ESOL (logS)": -7.6394064,
"LogP": 2.6374000000000013,
"Molecular Weight": 348.362,
"QED": 0.7142102127184493
} | C19H16N4O3 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', [... |
COc1cc(OC)c(-c2coc3cc(OCc4ccccc4Cl)ccc3c2=O)cc1OC | {
"ESOL (logS)": -11.034384000000003,
"LogP": 5.718200000000004,
"Molecular Weight": 452.8900000000002,
"QED": 0.35709851429709943
} | C25H21ClO6 | ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', '[3*]OC', '[16*]c1ccc2c(=O)c([16*])coc2c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1Cl', '[3*]OC'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c(=O)c([16*])coc2c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', [... |
COc1ccccc1CNCc1cccs1.Cl | {
"ESOL (logS)": -7.133770400000001,
"LogP": 3.4683000000000024,
"Molecular Weight": 269.79699999999997,
"QED": 0.8974931495222118
} | C13H16ClNOS | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1', 'Cl'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1nc(COc2ccc(C(=O)NCC3CCCO3)cc2)no1 | {
"ESOL (logS)": -6.961005599999999,
"LogP": 1.8658199999999998,
"Molecular Weight": 317.34499999999997,
"QED": 0.8749764269610224
} | C16H19N3O4 | ['[14*]c1noc(C)n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14'... |
C[C@H]1O[C@@H](C[N+](C)(C)C)CC1=O.[I-] | {
"ESOL (logS)": -1.431895400000002,
"LogP": -2.556899999999996,
"Molecular Weight": 299.15199999999993,
"QED": 0.41430109145997746
} | C9H18INO2 | ['[13*][C@H]1CC(=O)[C@@H](C)O1', '[4*]C[8*]', '[5*][N+](C)(C)C', '[I-]'] | [['[4*]C[8*]', '[5*][N+](C)(C)C', ['4', '5']], ['[4*]C[8*]', '[13*][C@H]1CC(=O)[C@@H](C)O1', ['8', '13']]] |
CN(CCN(C)C(=O)c1cnc(N)c(Cl)c1)C(=O)OC(C)(C)C | {
"ESOL (logS)": -5.950870400000001,
"LogP": 2.2561,
"Molecular Weight": 342.8270000000001,
"QED": 0.9061144933774048
} | C15H23ClN4O3 | ['[5*]N([5*])C', '[4*]CC[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cnc(N)c(Cl)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*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc(N)c(Cl)c1', ['6', '1... |
CCN(CC)C(=O)Cc1ccc(OC(F)F)cc1 | {
"ESOL (logS)": -7.443443,
"LogP": 2.698900000000001,
"Molecular Weight": 257.28,
"QED": 0.7838234138992884
} | C13H17F2NO2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COCc1cccc(CNC(=O)C(C)NC(N)=O)c1 | {
"ESOL (logS)": -5.8477206,
"LogP": 0.506,
"Molecular Weight": 265.313,
"QED": 0.6990912386485157
} | C13H19N3O3 | ['[3*]OC', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)[O-])C1=Cc2cc(O)c(O)cc2[C@H](c2ccc(O)c(O)c2)[C@H]1C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O.[K+] | {
"ESOL (logS)": -10.220722000000002,
"LogP": -1.3760000000000008,
"Molecular Weight": 756.7100000000003,
"QED": 0.04843589160027172
} | C36H29KO16 | ['[1*]C(=O)C1=Cc2cc(O)c(O)cc2[C@H](c2ccc(O)c(O)c2)[C@H]1[15*]', '[3*]O[3*]', '[4*][C@H](C[8*])C(=O)[O-]', '[16*]c1ccc(O)c(O)c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*][C@H](C[8*])C(=O)O', '[16*]c1ccc(O)c(O)c1', '[K+]'] | [['[1*]C(=O)C1=Cc2cc(O)c(O)cc2[C@H](c2ccc(O)c(O)c2)[C@H]1[15*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@H](C[8*])C(=O)[O-]', ['3', '4']], ['[3*]O[3*]', '[4*][C@H](C[8*])C(=O)O', ['3', '4']], ['[1*]C([6*])=O', '[1*]C(=O)C1=Cc2cc(O)c(O)cc2[C@H](c2ccc(O)c(O)c2)[C@H]1[15... |
Cn1cc(C(=O)Nc2ccc(-n3nccn3)cc2)c(C(F)(F)F)n1 | {
"ESOL (logS)": -5.1142144,
"LogP": 2.2718999999999996,
"Molecular Weight": 336.277,
"QED": 0.7958540641136816
} | C14H11F3N6O | ['[14*]c1nn(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1nccn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1nn(C)cc1[16*]', ['8', '14']], ['[9*]n1nccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1n[nH]cc1CN1CC(c2ccccc2Cl)OCC1C | {
"ESOL (logS)": -5.792133400000002,
"LogP": 3.333520000000002,
"Molecular Weight": 305.8090000000001,
"QED": 0.9453928915450417
} | C16H20ClN3O | ['[16*]c1c[nH]nc1C', '[4*]C[8*]', '[5*]N1CC([13*])OCC1C', '[16*]c1ccccc1Cl'] | [['[4*]C[8*]', '[5*]N1CC([13*])OCC1C', ['4', '5']], ['[4*]C[8*]', '[16*]c1c[nH]nc1C', ['8', '16']], ['[5*]N1CC([13*])OCC1C', '[16*]c1ccccc1Cl', ['13', '16']]] |
CC(NCCCc1ccccc1)C(O)c1ccc(O)c(C(N)=O)c1 | {
"ESOL (logS)": -8.6134564,
"LogP": 2.1353999999999997,
"Molecular Weight": 328.4120000000001,
"QED": 0.5583191900894876
} | C19H24N2O3 | ['[4*]C(C)C([8*])O', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccccc1', '[16*]c1ccc(O)c([16*])c1', '[6*]C(N)=O'] | [['[4*]C(C)C([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C(C)C([8*])O', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
CCc1nc(C)c(C(C)OC(=O)Cn2ccc(=O)n(C)c2=O)s1 | {
"ESOL (logS)": -5.8464798,
"LogP": 1.17872,
"Molecular Weight": 337.401,
"QED": 0.7651600330555081
} | C15H19N3O4S | ['[8*]CC', '[14*]c1nc(C)c([14*])s1', '[4*]C([8*])C', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1ccc(=O)n(C)c1=O'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1ccc(=O)n(C)c1=O', ['8', '9']], ['[8*]CC', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[4*]C([8*])C', '[14*]c1nc(C)c([14*])s1', ['8', '14']]] |
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccc(F)cc2)o1 | {
"ESOL (logS)": -7.600188400000003,
"LogP": 4.679500000000003,
"Molecular Weight": 471.30700000000024,
"QED": 0.3425482694850026
} | C21H12BrFN2O3S | ['[7*]=C1C(=O)NC(=S)N([10*])C1=O', '[16*]c1ccc(Br)cc1', '[7*]=Cc1ccc([14*])o1', '[16*]c1ccc(F)cc1'] | [['[7*]=C1C(=O)NC(=S)N([10*])C1=O', '[7*]=Cc1ccc([14*])o1', ['7', '7']], ['[7*]=C1C(=O)NC(=S)N([10*])C1=O', '[16*]c1ccc(Br)cc1', ['10', '16']], ['[7*]=Cc1ccc([14*])o1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
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