smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)N1CCc2cn(CC(C)C)c3cccc(c23)C1 | {
"ESOL (logS)": -4.881528200000002,
"LogP": 3.201900000000002,
"Molecular Weight": 270.37600000000003,
"QED": 0.8223644610399287
} | C17H22N2O | ['[1*]C(C)=O', '[5*]N1CCc2cn([9*])c3cccc(c23)C1', '[8*]CC(C)C'] | [['[1*]C(C)=O', '[5*]N1CCc2cn([9*])c3cccc(c23)C1', ['1', '5']], ['[8*]CC(C)C', '[5*]N1CCc2cn([9*])c3cccc(c23)C1', ['8', '9']]] |
C=CC(=O)N1CC[C@@H](Cn2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 | {
"ESOL (logS)": -9.382616800000003,
"LogP": 4.5073000000000025,
"Molecular Weight": 439.5190000000002,
"QED": 0.44695363349260137
} | C26H25N5O2 | ['[1*]C(=O)C=C', '[5*]N1CC[C@@H]([15*])C1', '[8*]C[8*]', '[9*]n1cc([16*])c2c(N)ncnc21', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C=C', '[5*]N1CC[C@@H]([15*])C1', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c2c(N)ncnc21', ['8', '9']], ['[8*]C[8*]', '[5*]N1CC[C@@H]([15*])C1', ['8', '15']], ['[9*]n1cc([16*])c2c(N)ncnc21', '[16*]c1ccc([16*])cc... |
COc1ccc(CNc2ccc(C(=O)O)nc2)cc1F | {
"ESOL (logS)": -6.4568034,
"LogP": 2.5396,
"Molecular Weight": 276.267,
"QED": 0.8777046011493133
} | C14H13FN2O3 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[6*]C(=O)O'] | [['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[6*]C(=O)O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
N#C/C(=C\c1ccc(N2CCOCC2)cc1)[C@@H]1[NH+]=c2cc(Br)cnc2=[NH+]1 | {
"ESOL (logS)": -2.977831600000002,
"LogP": -1.972019999999997,
"Molecular Weight": 412.291,
"QED": 0.5739366650650075
} | C19H18BrN5O+2 | ['[7*]=C(C#N)[C@@H]1[NH+]=c2cc(Br)cnc2=[NH+]1', '[7*]=Cc1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[7*]=C(C#N)[C@@H]1[NH+]=c2cc(Br)cnc2=[NH+]1', '[7*]=Cc1ccc([16*])cc1', ['7', '7']]] |
Cc1nc(CNC(=O)C(C)Oc2ccc(C)c(C)c2)no1 | {
"ESOL (logS)": -6.2473697999999995,
"LogP": 2.07856,
"Molecular Weight": 289.335,
"QED": 0.9114914209349232
} | C15H19N3O3 | ['[14*]c1noc(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)c(C)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']]] |
Cn1cc(-c2nnc3sc(C=Cc4cccnc4)nn23)cn1 | {
"ESOL (logS)": -4.8055905999999995,
"LogP": 2.151699999999999,
"Molecular Weight": 309.35800000000006,
"QED": 0.579533752345666
} | C14H11N7S | ['[16*]c1cnn(C)c1', '[7*]=Cc1nn2c([14*])nnc2s1', '[7*]=Cc1cccnc1'] | [['[7*]=Cc1nn2c([14*])nnc2s1', '[7*]=Cc1cccnc1', ['7', '7']], ['[7*]=Cc1nn2c([14*])nnc2s1', '[16*]c1cnn(C)c1', ['14', '16']]] |
Cc1cc(C)c2oc(NC(=O)COCCOc3ccccc3)nc2c1 | {
"ESOL (logS)": -8.925956,
"LogP": 3.478740000000002,
"Molecular Weight": 340.37899999999996,
"QED": 0.6666748224899307
} | C19H20N2O4 | ['[14*]c1nc2cc(C)cc(C)c2o1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2cc(C)cc(C)c2o1', ['5', '14']]] |
COc1ccc2ccc3nc(-c4nn[nH]n4)cn3c2c1 | {
"ESOL (logS)": -3.5648428,
"LogP": 1.6761999999999997,
"Molecular Weight": 266.264,
"QED": 0.5966226715240256
} | C13H10N6O | ['[3*]OC', '[14*]c1cn2c(ccc3ccc([16*])cc32)n1', '[14*]c1nn[nH]n1'] | [['[3*]OC', '[14*]c1cn2c(ccc3ccc([16*])cc32)n1', ['3', '16']], ['[14*]c1cn2c(ccc3ccc([16*])cc32)n1', '[14*]c1nn[nH]n1', ['14', '14']]] |
COc1cccc(CNC(=O)c2c(C)nc3ncc(C)cn23)c1 | {
"ESOL (logS)": -5.7675996000000005,
"LogP": 2.28474,
"Molecular Weight": 310.357,
"QED": 0.8025266281355011
} | C17H18N4O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1c(C)nc2ncc(C)cn12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c(C)nc2ncc(C)cn12', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1nn(C(=O)CCC(=O)NCc2cccc(F)c2)c2ccccc12 | {
"ESOL (logS)": -7.343084600000001,
"LogP": 3.220620000000001,
"Molecular Weight": 339.37000000000006,
"QED": 0.7761470389551235
} | C19H18FN3O2 | ['[1*]C(=O)CCC(=O)n1nc(C)c2ccccc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)CCC(=O)n1nc(C)c2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
COC(=O)Nc1nc2cc([S+]([O-])c3c(C)[nH]c4ccc(F)cc34)ccc2[nH]1 | {
"ESOL (logS)": -6.4108632000000005,
"LogP": 3.8367200000000015,
"Molecular Weight": 386.4080000000001,
"QED": 0.46522789343809917
} | C18H15FN4O3S | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2cc([S+]([O-])c3c(C)[nH]c4ccc(F)cc34)ccc2[nH]1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([S+]([O-])c3c(C)[nH]c4ccc(F)cc34)ccc2[nH]1', ['5', '14']]] |
O=C(O)c1nccc(-c2ccc(OC3CC3)c(Cl)c2)n1 | {
"ESOL (logS)": -6.185309200000001,
"LogP": 3.0364000000000013,
"Molecular Weight": 290.70599999999996,
"QED": 0.9367551897725591
} | C14H11ClN2O3 | ['[6*]C(=O)O', '[14*]c1ccnc([14*])n1', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[15*]C1CC1'] | [['[3*]O[3*]', '[15*]C1CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[6*]C(=O)O', '[14*]c1ccnc([14*])n1', ['6', '14']], ['[14*]c1ccnc([14*])n1', '[16*]c1ccc([16*])c(Cl)c1', ['14', '16']]] |
Cc1ccccc1-c1cc(NC(=O)CCCC(=O)NC(C)C)[nH]n1 | {
"ESOL (logS)": -8.5618468,
"LogP": 3.0185200000000005,
"Molecular Weight": 328.416,
"QED": 0.7299255224250353
} | C18H24N4O2 | ['[16*]c1ccccc1C', '[14*]c1cc([14*])[nH]n1', '[5*]N[5*]', '[1*]C(=O)CCCC([1*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)CCCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1C', ['14', '16']]] |
Cc1ccc(NC(=O)c2ccc(S(N)(=O)=O)c(C)c2)cc1C | {
"ESOL (logS)": -5.286350400000001,
"LogP": 2.511560000000001,
"Molecular Weight": 318.3980000000001,
"QED": 0.9109223955591026
} | C16H18N2O3S | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(S(N)(=O)=O)c(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(S(N)(=O)=O)c(C)c1', ['6', '16']]] |
Nc1ccc(Nc2nccc(-c3ccncc3)n2)cc1 | {
"ESOL (logS)": -5.0350567999999996,
"LogP": 2.8644000000000007,
"Molecular Weight": 263.30400000000003,
"QED": 0.7104285506234564
} | C15H13N5 | ['[16*]c1ccc(N)cc1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[16*]c1ccncc1'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1', ['5', '16']], ['[14*]c1ccnc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
CC1=C2NCC3C4CC[C@H](C(=O)NC(C)(C)C)[C@@]4(C)CCC3[C@@]2(C)CCC1=O | {
"ESOL (logS)": -5.296702000000003,
"LogP": 4.2062000000000035,
"Molecular Weight": 386.58000000000027,
"QED": 0.7097674391819276
} | C24H38N2O2 | ['[15*][C@H]1CCC2C3CNC4=C(C)C(=O)CC[C@]4(C)C3CC[C@@]21C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@H]1CCC2C3CNC4=C(C)C(=O)CC[C@]4(C)C3CC[C@@]21C', ['6', '15']]] |
CC1=C(C(=O)OC(C)C)C(c2cccnc2)n2nnnc2N1 | {
"ESOL (logS)": -4.1524144,
"LogP": 1.3085999999999998,
"Molecular Weight": 300.322,
"QED": 0.8537276200018377
} | C14H16N6O2 | ['[1*]C(=O)C1=C(C)Nc2nnnn2C1c1cccnc1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)C1=C(C)Nc2nnnn2C1c1cccnc1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']]] |
CC(=O)c1ccc(NC(=O)CSc2nc(C)cc(C)c2C#N)cc1 | {
"ESOL (logS)": -7.455621600000002,
"LogP": 3.5035200000000026,
"Molecular Weight": 339.4200000000001,
"QED": 0.6656602578117796
} | C18H17N3O2S | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(C)cc(C)c1C#N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nc(C)cc(C)c1C#N', ['11', '14']]] |
C=C(C)[C@H]1CC[C@@H](C)C[C@H]1O | {
"ESOL (logS)": -2.8909166000000006,
"LogP": 2.359600000000001,
"Molecular Weight": 154.25300000000001,
"QED": 0.5747594402184323
} | C10H18O | ['C=C(C)[C@H]1CC[C@@H](C)C[C@H]1O'] | [] |
Nc1nc(-c2ccco2)c2nn[nH]c2n1 | {
"ESOL (logS)": -1.6772603999999998,
"LogP": 0.5900999999999998,
"Molecular Weight": 202.177,
"QED": 0.5976163054646667
} | C8H6N6O | ['[14*]c1nc(N)nc2[nH]nnc12', '[14*]c1ccco1'] | [['[14*]c1nc(N)nc2[nH]nnc12', '[14*]c1ccco1', ['14', '14']]] |
O=[N+]([O-])c1ccc2c(c1)OCC(C1=NCCN1)O2 | {
"ESOL (logS)": -2.8670701999999992,
"LogP": 0.7362999999999995,
"Molecular Weight": 249.22599999999994,
"QED": 0.616644894631784
} | C11H11N3O4 | ['O=[N+]([O-])c1ccc2c(c1)OCC(C1=NCCN1)O2'] | [] |
COc1cc(CN2CCO[C@H](C)[C@@H]2C)ccc1OC(=O)C1CC1 | {
"ESOL (logS)": -6.840760200000002,
"LogP": 2.6198000000000006,
"Molecular Weight": 319.4010000000001,
"QED": 0.6166290336328399
} | C18H25NO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N1CCO[C@H](C)[C@@H]1C', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCO[C@H](C)[C@@H]1C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CCCS(=O)(=O)N1CCCC(C(=O)Oc2cc(C)ccc2C)C1 | {
"ESOL (logS)": -7.056836600000001,
"LogP": 2.660640000000001,
"Molecular Weight": 339.4570000000001,
"QED": 0.6110195519116765
} | C17H25NO4S | ['[12*]S(=O)(=O)CCC', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1cc(C)ccc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
Cn1ncc2c(N3CCCCC3)nc(N3CCN(CCO)CC3)nc21 | {
"ESOL (logS)": -4.642573200000001,
"LogP": 0.46790000000000004,
"Molecular Weight": 345.45100000000014,
"QED": 0.863234167856983
} | C17H27N7O | ['[14*]c1nc([14*])c2cnn(C)c2n1', '[5*]N1CCCCC1', '[5*]N1CCN([5*])CC1', '[4*]CCO'] | [['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCCCC1', '[14*]c1nc([14*])c2cnn(C)c2n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc([14*])c2cnn(C)c2n1', ['5', '14']]] |
COCCNC(=O)COC(=O)c1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -6.627132999999999,
"LogP": 1.3984999999999996,
"Molecular Weight": 289.68999999999994,
"QED": 0.6349566609493409
} | C12H13ClFNO4 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(Cl)c1', ['6', '16']]] |
CC(Cn1cccn1)NC(=O)CN(C)c1ncnc2[nH]cnc12 | {
"ESOL (logS)": -5.7550036,
"LogP": 0.1905000000000004,
"Molecular Weight": 314.353,
"QED": 0.6728434230070365
} | C14H18N8O | ['[4*]C(C)C[8*]', '[9*]n1cccn1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[14*]c1ncnc2[nH]cnc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncnc2[nH]cnc12', ['5', '14']], ['[4*]C(C)C[8*]', '[9*]n1cccn1', ['8', '9']]] |
COCCCn1cnnc1SC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 | {
"ESOL (logS)": -10.407975800000003,
"LogP": 1.4548000000000003,
"Molecular Weight": 469.5890000000003,
"QED": 0.41068830020182845
} | C19H27N5O5S2 | ['[3*]OC', '[4*]CCC[8*]', '[9*]n1cnnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[4*]CCC[8*]', '[9*]n1cnnc1[14*]', ['8', '9']], ['[11*]... |
CCN(CC)C(=O)c1cn(C2CCN(Cc3ccco3)CC2)nn1 | {
"ESOL (logS)": -7.31863,
"LogP": 2.1902,
"Molecular Weight": 331.4200000000001,
"QED": 0.8115338642461508
} | C17H25N5O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[14*]c1ccco1'] | [['[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']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[5*]N1CCC([... |
CC1(C)CC(=O)C=C(c2cccnc2)C1 | {
"ESOL (logS)": -3.4939508000000004,
"LogP": 2.8541000000000007,
"Molecular Weight": 201.269,
"QED": 0.6989388932848636
} | C13H15NO | ['CC1(C)CC(=O)C=C(c2cccnc2)C1'] | [] |
CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC3)cc1 | {
"ESOL (logS)": -7.205610000000002,
"LogP": 2.7951000000000015,
"Molecular Weight": 360.4350000000001,
"QED": 0.8895505643825656
} | C18H20N2O4S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[5*]N1CCc2ccc(S([12*])(=O)=O)cc21', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N1CCc2ccc(S([12*])(=O)=O)cc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[5*]N1CCc2ccc(S([12*])(=O)=O)cc21', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CCc1c(C(=O)Nc2cc(F)ccc2OC)cnn1-c1ccccc1 | {
"ESOL (logS)": -7.729955000000001,
"LogP": 3.8347000000000024,
"Molecular Weight": 339.37,
"QED": 0.768382150245783
} | C19H18FN3O2 | ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', '[3*]OC', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', ['8', '14']], ['[9*]n1ncc([16*])c1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1 | {
"ESOL (logS)": -11.180628400000005,
"LogP": 5.514000000000005,
"Molecular Weight": 486.58200000000033,
"QED": 0.4626319130511525
} | C27H33F3N4O | ['[8*][C@@H](N)CC(C)C', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[8*][C@@H](N)CC(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CC(=O)N1CCCCC1c1nc(-c2ccccc2)no1 | {
"ESOL (logS)": -4.508547000000002,
"LogP": 2.810100000000001,
"Molecular Weight": 271.32000000000005,
"QED": 0.8423374241777445
} | C15H17N3O2 | ['[1*]C(C)=O', '[5*]N1CCCCC1[13*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[5*]N1CCCCC1[13*]', '[14*]c1noc([14*])n1', ['13', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccc(-n2nnnc2-c2cnc3ccccc3c2-c2ccccc2)cc1 | {
"ESOL (logS)": -7.040568400000002,
"LogP": 4.852920000000004,
"Molecular Weight": 363.42400000000015,
"QED": 0.459582802116797
} | C23H17N5 | ['[16*]c1ccc(C)cc1', '[9*]n1nnnc1[14*]', '[16*]c1cnc2ccccc2c1[16*]', '[16*]c1ccccc1'] | [['[9*]n1nnnc1[14*]', '[16*]c1ccc(C)cc1', ['9', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1cnc2ccccc2c1[16*]', ['14', '16']], ['[16*]c1cnc2ccccc2c1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
Cn1c(C2COCCN2)nc2cc3c(cc21)OCCO3 | {
"ESOL (logS)": -2.4583116,
"LogP": 1.0053999999999996,
"Molecular Weight": 275.30800000000005,
"QED": 0.8413433388755515
} | C14H17N3O3 | ['[14*]c1nc2cc3c(cc2n1C)OCCO3', '[13*]C1COCCN1'] | [['[13*]C1COCCN1', '[14*]c1nc2cc3c(cc2n1C)OCCO3', ['13', '14']]] |
c1cc2c[n+](c1)CCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCC2 | {
"ESOL (logS)": -8.478895200000006,
"LogP": 8.862400000000004,
"Molecular Weight": 492.8360000000004,
"QED": 0.324409777531327
} | C34H56N2+2 | ['c1cc2c[n+](c1)CCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCC2'] | [] |
COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1 | {
"ESOL (logS)": -7.295345400000003,
"LogP": 3.6205000000000025,
"Molecular Weight": 410.3920000000002,
"QED": 0.770316804992479
} | C20H21F3N2O4 | ['[3*]OC', '[1*]C(=O)C1=C(c2ccc([16*])cc2)C[C@@H]2CC[C@H]1N2[5*]', '[3*]OC(F)(F)F', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C1=C(c2ccc([16*])cc2)C[C@@H]2CC[C@H]1N2[5*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[1*]C(=O)C1=C(c2ccc([16*])cc2)C[C@@H]2CC[C@H]1N2[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[1*]C(=O)C1=C(c2ccc([16*])cc2)C[C@@H]2CC[C@H]1N2[5*]', ['3', '16']], ['[5*]N[5*]', '[15*]... |
Cc1cc(C(=O)NC(=S)Nc2cccc(C(=O)O)c2C)ccc1[N+](=O)[O-] | {
"ESOL (logS)": -6.500101200000001,
"LogP": 3.036640000000001,
"Molecular Weight": 373.39000000000016,
"QED": 0.42765241381642266
} | C17H15N3O5S | ['[16*]c1ccc([N+](=O)[O-])c(C)c1', '[1*]C([6*])=O', '[5*]NC(=S)N[5*]', '[16*]c1cccc([16*])c1C', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])c(C)c1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1cccc([16*])c1C', ['6', '16']]] |
COc1ccc(C)cc1NC(=O)COC(=O)c1cccc(O)c1 | {
"ESOL (logS)": -6.610988600000001,
"LogP": 2.5047200000000007,
"Molecular Weight": 315.325,
"QED": 0.8281644192065458
} | C17H17NO5 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc(O)c1'] | [['[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']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(O)c1', ['6', '16']]] |
COC1=CC(=O)c2c(c(CO)c(-c3ccc(-c4ccccc4)cc3)n2C)C1=O | {
"ESOL (logS)": -7.088370600000002,
"LogP": 3.7607000000000026,
"Molecular Weight": 373.4080000000001,
"QED": 0.756054682299279
} | C23H19NO4 | ['[14*]c1c([16*])c2c(n1C)C(=O)C=C(OC)C2=O', '[8*]CO', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[8*]CO', '[14*]c1c([16*])c2c(n1C)C(=O)C=C(OC)C2=O', ['8', '16']], ['[14*]c1c([16*])c2c(n1C)C(=O)C=C(OC)C2=O', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
O=C(NCCCO)c1cccnc1Nc1ccccc1F | {
"ESOL (logS)": -6.919917,
"LogP": 2.0765,
"Molecular Weight": 289.31000000000006,
"QED": 0.7117726390480261
} | C15H16FN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCO', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1 | {
"ESOL (logS)": -6.047366800000001,
"LogP": 2.56172,
"Molecular Weight": 327.3360000000001,
"QED": 0.8737737703797239
} | C18H17NO5 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[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']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
O=C(NCc1nnc2n1CCCC2)c1ccsc1 | {
"ESOL (logS)": -4.302212599999999,
"LogP": 1.6058999999999997,
"Molecular Weight": 262.33799999999997,
"QED": 0.9137764679292248
} | C12H14N4OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CCCC2', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc2n1CCCC2', ['8', '14']]] |
Nc1ncnc2c1nc(O)n2CCc1ccccc1 | {
"ESOL (logS)": -3.9695261999999993,
"LogP": 1.3567999999999998,
"Molecular Weight": 255.281,
"QED": 0.7370709614538157
} | C13H13N5O | ['[9*]n1c(O)nc2c(N)ncnc21', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]CC[8*]', '[9*]n1c(O)nc2c(N)ncnc21', ['8', '9']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cn1 | {
"ESOL (logS)": -6.6438404,
"LogP": 2.5440000000000005,
"Molecular Weight": 295.34200000000004,
"QED": 0.7598717492351137
} | C17H17N3O2 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
O=C(O)c1ccn(-c2ncnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1 | {
"ESOL (logS)": -6.451116800000001,
"LogP": 1.009099999999999,
"Molecular Weight": 473.4490000000003,
"QED": 0.32148304578528686
} | C23H19N7O5 | ['[6*]C(=O)O', '[9*]n1ccc([14*])n1', '[14*]c1ncnc2c([16*])c[nH]c12', '[1*]C(=O)C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[6*]C(=O)O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[1*]C(=O)C([6*])=O', '[14*]c1ncnc2c([16*])c[nH]c12', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[9*]n1ccc([14*])n1', '[14*]c1ncnc2c([... |
O=C(O)c1ccc(NC(=O)c2cc(Cl)c(OC3CCC3)c(OC3CCC3)c2)cc1 | {
"ESOL (logS)": -10.448865600000005,
"LogP": 5.153100000000003,
"Molecular Weight": 415.8730000000003,
"QED": 0.6525069776447565
} | C22H22ClNO5 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c(Cl)c1', '[3*]O[3*]', '[15*]C1CCC1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)... |
CN(CC(=O)NC(C)(C)C)C(=O)c1scnc1C1CC1 | {
"ESOL (logS)": -5.566065600000001,
"LogP": 2.0072,
"Molecular Weight": 295.4080000000001,
"QED": 0.9239448291015154
} | C14H21N3O2S | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)(C)C', '[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1 | {
"ESOL (logS)": -17.846312400000002,
"LogP": 6.346000000000007,
"Molecular Weight": 413.6020000000001,
"QED": 0.1680416377609499
} | C26H39NO3 | ['[7*]=CCC', '[7*]=CCC=[7*]', '[7*]=CCC=[7*]', '[1*]C(=O)CCCCCCCC=[7*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(O)c(O)c1'] | [['[1*]C(=O)CCCCCCCC=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[7*]=CCC', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[1*]C(=O)CCCCCCCC=[7*]', ['7', '7']], ['[4*]CC[8*]', '[16*]c1ccc(O)c(O)c1', ['8', '16']]] |
CCC(ONc1ccccc1C(F)(F)F)(C(=O)NN(C)C)c1ccccc1 | {
"ESOL (logS)": -9.475403600000002,
"LogP": 3.947200000000003,
"Molecular Weight": 381.398,
"QED": 0.7134915637340183
} | C19H22F3N3O2 | ['[4*]C([8*])(CC)C(=O)NN(C)C', '[3*]ONc1ccccc1[16*]', '[8*]C(F)(F)F', '[16*]c1ccccc1'] | [['[3*]ONc1ccccc1[16*]', '[4*]C([8*])(CC)C(=O)NN(C)C', ['3', '4']], ['[4*]C([8*])(CC)C(=O)NN(C)C', '[16*]c1ccccc1', ['8', '16']], ['[8*]C(F)(F)F', '[3*]ONc1ccccc1[16*]', ['8', '16']]] |
CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]34C)[C@]23O[C@H]13 | {
"ESOL (logS)": -10.954284800000003,
"LogP": 5.481000000000005,
"Molecular Weight": 636.6540000000001,
"QED": 0.16936431301386226
} | C33H36N2O11 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([15*])[C@@H]([15*])[C@H]4O[C@]342)C1', '[16*]c1ccc(=O)oc1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([15*])[C@@H]([15*])[C@H]4O[C@]342)C1', ['3', '15']], ['[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([15*])[C@@H]([15*])[C@H]4O[C@... |
CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc(C(F)(F)F)c5[nH]ncc45)c(-c4ccncc4)nn13)C2 | {
"ESOL (logS)": -9.672510600000003,
"LogP": 6.220300000000005,
"Molecular Weight": 561.568,
"QED": 0.27962232655841
} | C29H26F3N7O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1C2CCC1CC([15*])C2', '[14*]c1nn2c([14*])ccnc2c1[16*]', '[16*]c1ccc([16*])c2[nH]ncc12', '[8*]C(F)(F)F', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1C2CCC1CC([15*])C2', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c2[nH]ncc12', ['8', '16']], ['[14*]c1nn2c([14*])ccnc2c1[16*]', '[5*]N1C2CCC1CC([15*])C2', ['14', '15']], ['[14*]c1nn2c([14*])ccnc2c1[16*]', '[16*... |
O=[N+]([O-])c1nn(-c2ccccc2)[n+]([O-])c1NCCc1ccccc1 | {
"ESOL (logS)": -7.138188599999999,
"LogP": 2.0685,
"Molecular Weight": 325.32800000000003,
"QED": 0.3235320326637473
} | C16H15N5O3 | ['[9*]n1nc([N+](=O)[O-])c([14*])[n+]1[O-]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc([N+](=O)[O-])c([14*])[n+]1[O-]', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nc([N+](=O)[O-])c([14*])[n+]1[O-]', '[16*]c1ccccc1', ['9', '16']]] |
C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)C[C@]34C)C2(C)C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](... | {
"ESOL (logS)": -15.96220479999997,
"LogP": -9.073400000000063,
"Molecular Weight": 1707.8140000000021,
"QED": 0.028823945397633107
} | C77H126O41 | ['[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H]([15*])[C@H]1[15*]', '[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[1*]C([6*])=O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', '[8*]CO', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](... | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H]([15*])[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*... |
CC(C)CNC(=O)c1nc(N2CCC(C)CC2)c2cnn(C)c2n1 | {
"ESOL (logS)": -5.6375052,
"LogP": 1.9853999999999996,
"Molecular Weight": 330.436,
"QED": 0.9275762654625033
} | C17H26N6O | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c2cnn(C)c2n1', '[5*]N1CCC(C)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC(C)CC1', '[14*]c1nc([14*])c2cnn(C)c2n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c2cnn(C)c2n1', ['6', '14']]] |
O=C(Nc1cc(-c2cccnc2)n[nH]1)c1cncc(F)c1 | {
"ESOL (logS)": -4.8428522,
"LogP": 2.2581000000000007,
"Molecular Weight": 283.266,
"QED": 0.7719052528269781
} | C14H10FN5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[16*]c1cccnc1', '[16*]c1cncc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cncc(F)c1', ['6', '16']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1cccnc1', ['14', '16']]] |
CC(=O)N1CCc2c(c(-c3cccc(Cl)c3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1 | {
"ESOL (logS)": -6.194463200000003,
"LogP": 3.892700000000003,
"Molecular Weight": 443.8810000000002,
"QED": 0.6533493437097189
} | C23H20ClF2N3O2 | ['[1*]C(C)=O', '[5*]N1CCc2c(c([14*])nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1', '[16*]c1cccc(Cl)c1'] | [['[1*]C(C)=O', '[5*]N1CCc2c(c([14*])nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1', ['1', '5']], ['[5*]N1CCc2c(c([14*])nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
C#CCNC(=O)c1cc(-c2ccccc2C)nc2c1cnn2C(C)C | {
"ESOL (logS)": -6.641814000000001,
"LogP": 3.350620000000002,
"Molecular Weight": 332.40700000000004,
"QED": 0.7454470448275443
} | C20H20N4O | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc([14*])nc21', '[16*]c1ccccc1C', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc([14*])nc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc2c([16*])cc([14*])nc21', ['8', '9']], ['[9*]n1ncc2c([16*])cc([14*])nc21', '[16*]c1ccccc1C', ['14', '16']]] |
O=C(CCSc1nnc(-c2cccc(Cl)c2)o1)N1CCCC1 | {
"ESOL (logS)": -7.506156400000003,
"LogP": 3.494600000000002,
"Molecular Weight": 337.8320000000002,
"QED": 0.7814623329219401
} | C15H16ClN3O2S | ['[1*]C(=O)CC[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1cccc(Cl)c1', '[5*]N1CCCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
COc1ccccc1CN1CC(C(=O)N(C)CCc2nc3cc(F)ccc3[nH]2)CCC1=O | {
"ESOL (logS)": -9.393407600000002,
"LogP": 3.1503000000000014,
"Molecular Weight": 438.50300000000016,
"QED": 0.6147733582458773
} | C24H27FN4O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[10*]N1CC([15*])CCC1=O', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC[8*]', '[14*]c1nc2cc(F)ccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CCC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CCC1=O', ['8', '10']], ['[4*]CC[8*]', '[14*]c1nc2cc(F)ccc2[nH]1', ['8', '14']], ['[8*]C[8*]'... |
CN(C)C(=O)CN1CCN(C(=O)Nc2cccc(Cl)c2)CC1 | {
"ESOL (logS)": -4.803785400000001,
"LogP": 1.5777000000000003,
"Molecular Weight": 324.8120000000001,
"QED": 0.9181117624562767
} | C15H21ClN4O2 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
O=C(NCc1ccccn1)Nc1ccc(F)cc1Cl | {
"ESOL (logS)": -5.5435064,
"LogP": 3.195800000000001,
"Molecular Weight": 279.702,
"QED": 0.9064240224538954
} | C13H11ClFN3O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[5*]N[5*]', '[16*]c1ccc(F)cc1Cl'] | [['[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*]c1ccc(F)cc1Cl', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
COc1ccccc1-c1cnn(-c2ccc(C)cc2)c1N | {
"ESOL (logS)": -5.6281942,
"LogP": 3.4385200000000005,
"Molecular Weight": 279.343,
"QED": 0.7987044691078992
} | C17H17N3O | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1ncc([16*])c1N', '[16*]c1ccc(C)cc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[9*]n1ncc([16*])c1N', '[16*]c1ccc(C)cc1', ['9', '16']], ['[16*]c1ccccc1[16*]', '[9*]n1ncc([16*])c1N', ['16', '16']]] |
CN(CC(N)=O)S(=O)(=O)c1ccc(N)cc1Br | {
"ESOL (logS)": -4.4879138,
"LogP": 0.13710000000000078,
"Molecular Weight": 322.18399999999997,
"QED": 0.7688224985176905
} | C9H12BrN3O3S | ['[5*]N([5*])C', '[4*]CC(N)=O', '[12*]S(=O)(=O)c1ccc(N)cc1Br'] | [['[4*]CC(N)=O', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(N)cc1Br', ['5', '12']]] |
O=C(Nc1cc(Nc2ccc(F)c(Cl)c2)ncn1)Nc1c(Cl)cccc1Cl | {
"ESOL (logS)": -8.740334200000001,
"LogP": 5.9635000000000025,
"Molecular Weight": 426.66600000000005,
"QED": 0.48050819486929774
} | C17H11Cl3FN5O | ['[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', '[5*]N[5*]', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1c(Cl)cccc1Cl', ['5', '16']]] |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1C(C)=O | {
"ESOL (logS)": -5.7349788,
"LogP": 1.4516,
"Molecular Weight": 302.33400000000006,
"QED": 0.8033910223245121
} | C15H18N4O3 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[8*]C[8*]', '[16*]c1cnc(N)nc1N', '[3*]OC', '[6*]C(C)=O'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1cc([16*])c([16*])c([16*])c1', ['6', '16']], ['[8*]C[8*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cnc(N)nc1N', ['8', '16']]] |
NC(=O)CCCNC(=O)CSc1ccccc1Cl | {
"ESOL (logS)": -7.610754799999999,
"LogP": 1.8137999999999992,
"Molecular Weight": 286.784,
"QED": 0.5930698891737604
} | C12H15ClN2O2S | ['[4*]CCCC(N)=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccccc1Cl', ['11', '16']]] |
COc1ccc(NC(=O)[C@H](Oc2cccnc2[N+](=O)[O-])c2ccccc2)cc1 | {
"ESOL (logS)": -9.277142400000002,
"LogP": 3.757200000000002,
"Molecular Weight": 379.3720000000001,
"QED": 0.49514138461444573
} | C20H17N3O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])[8*]', '[3*]O[3*]', '[16*]c1cccnc1[N+](=O)[O-]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@H]([4*])[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccnc1[N+](=O)[O-]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)[C@H]([4*])[8*]', '[16*]c1ccccc1', ['8',... |
CC(C)NC(=O)CSc1ccccc1C(=O)OC(C)C | {
"ESOL (logS)": -7.5886598,
"LogP": 2.868500000000001,
"Molecular Weight": 295.40400000000005,
"QED": 0.647449764577556
} | C15H21NO3S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16... |
O=C(c1ccno1)N1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1 | {
"ESOL (logS)": -5.603051000000002,
"LogP": 2.8835000000000015,
"Molecular Weight": 342.33000000000015,
"QED": 0.7274399336341525
} | C17H15FN4O3 | ['[1*]C([6*])=O', '[14*]c1ccno1', '[5*]N1CCC([15*])CC1', '[14*]c1nnc([14*])o1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccno1', ['6', '14']], ['[14*]c1nnc([14*])o1', '[5*]N1CCC([15*])CC1', ['14', '15']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1cnc(NC(=O)CCCOc2cc(Cl)ccn2)s1 | {
"ESOL (logS)": -7.8946234,
"LogP": 3.297620000000001,
"Molecular Weight": 311.794,
"QED": 0.8313680025932304
} | C13H14ClN3O2S | ['[14*]c1ncc(C)s1', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[3*]O[3*]', '[14*]c1cc(Cl)ccn1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(Cl)ccn1', ['3', '14']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']]] |
Fc1cccc2c1CCNC2c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -3.7553892000000006,
"LogP": 2.789500000000001,
"Molecular Weight": 271.291,
"QED": 0.8648200482218492
} | C16H14FNO2 | ['Fc1cccc2c1CCNC2c1ccc2c(c1)OCO2'] | [] |
Cn1nc(C2CCCN(c3ncccn3)C2)cc1CCO | {
"ESOL (logS)": -4.8308824,
"LogP": 1.1289,
"Molecular Weight": 287.3670000000001,
"QED": 0.9127825619783978
} | C15H21N5O | ['[14*]c1cc([14*])n(C)n1', '[5*]N1CCCC([15*])C1', '[14*]c1ncccn1', '[8*]CCO'] | [['[5*]N1CCCC([15*])C1', '[14*]c1ncccn1', ['5', '14']], ['[8*]CCO', '[14*]c1cc([14*])n(C)n1', ['8', '14']], ['[14*]c1cc([14*])n(C)n1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CCC(C)C(NC(=O)C1CCN(C(=O)N(C)C)CC1)C(N)=O | {
"ESOL (logS)": -5.396572800000001,
"LogP": 0.39620000000000155,
"Molecular Weight": 312.41400000000004,
"QED": 0.7687058916365577
} | C15H28N4O3 | ['[4*]C(C(N)=O)C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C(C(N)=O)C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
O=C(NCc1csc(C2CC2)n1)c1cccc(Br)c1 | {
"ESOL (logS)": -6.966090400000001,
"LogP": 3.7130000000000027,
"Molecular Weight": 337.24199999999996,
"QED": 0.9240485657396111
} | C14H13BrN2OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[15*]C1CC1', '[16*]c1cccc(Br)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Br)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CC(Sc1ccccn1)C(=O)Nc1ccnc(C(=O)N(C)C)c1 | {
"ESOL (logS)": -6.640111600000001,
"LogP": 2.2977,
"Molecular Weight": 330.41300000000007,
"QED": 0.8515055426380789
} | C16H18N4O2S | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1ccccn1', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '14']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
Cc1nc(CNC(=O)c2cc(C3CC3)nc3ccc(Cl)cc23)no1 | {
"ESOL (logS)": -6.663095800000002,
"LogP": 3.3870200000000015,
"Molecular Weight": 342.78600000000006,
"QED": 0.785611634719316
} | C17H15ClN4O2 | ['[14*]c1noc(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c2cc(Cl)ccc2n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2cc(Cl)ccc2n1', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']], ['[14*]c1cc([16*])c2cc(Cl)ccc2n1', '[15*]C1CC1', ['14', '15']]] |
CCCNS(=O)(=O)c1ccc(NCc2nc(C)no2)cc1 | {
"ESOL (logS)": -7.4737544,
"LogP": 1.67842,
"Molecular Weight": 310.379,
"QED": 0.8072796789214997
} | C13H18N4O3S | ['[4*]CCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc(C)no1'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
COC(=O)c1cccc(OC(=O)CCc2ccsc2)c1 | {
"ESOL (logS)": -6.946035000000001,
"LogP": 3.0729000000000015,
"Molecular Weight": 290.34,
"QED": 0.627037976255026
} | C15H14O4S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccsc1', ['8', '16']]] |
C[Si](C)(C)OC(C#N)C1CCCC1 | {
"ESOL (logS)": -4.9913712,
"LogP": 2.920280000000001,
"Molecular Weight": 197.35399999999993,
"QED": 0.6517056250585841
} | C10H19NOSi | ['[3*]O[Si](C)(C)C', '[4*]C([8*])C#N', '[15*]C1CCCC1'] | [['[3*]O[Si](C)(C)C', '[4*]C([8*])C#N', ['3', '4']], ['[4*]C([8*])C#N', '[15*]C1CCCC1', ['8', '15']]] |
Cc1cc(NC(=O)CN2CCN(c3ccccc3F)CC2)no1 | {
"ESOL (logS)": -5.5639590000000005,
"LogP": 1.88282,
"Molecular Weight": 318.35200000000015,
"QED": 0.9325372547859196
} | C16H19FN4O2 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']]] |
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2scnc2C)CC1 | {
"ESOL (logS)": -9.370702400000003,
"LogP": 3.4448200000000027,
"Molecular Weight": 415.5590000000002,
"QED": 0.6484223692419266
} | C22H29N3O3S | ['[1*]C(=O)CC', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])([15*])CC1', '[1*]C([6*])=O', '[3*]OC', '[4*]CC[8*]', '[14*]c1scnc1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N1CCC([15*])([15*])CC1', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCC([15*])([15*])CC1', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])([15*])CC1', ['6', '15'... |
COc1cccc(Cn2c(=O)n(-c3ccc(Br)cc3F)c(=O)c3sc4ccccc4c32)c1 | {
"ESOL (logS)": -8.929634400000005,
"LogP": 5.325600000000004,
"Molecular Weight": 511.3720000000002,
"QED": 0.3281663178885791
} | C24H16BrFN2O3S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1c(=O)c2sc3ccccc3c2n([9*])c1=O', '[16*]c1ccc(Br)cc1F'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1c(=O)c2sc3ccccc3c2n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1c(=O)c2sc3ccccc3c2n([9*])c1=O', '[16*]c1ccc(Br)cc1F', ['9', '16']]] |
Cc1csc(CCNCc2ccc(Cl)cc2Cl)n1 | {
"ESOL (logS)": -7.720791000000002,
"LogP": 4.090620000000003,
"Molecular Weight": 301.242,
"QED": 0.8413758597224726
} | C13H14Cl2N2S | ['[14*]c1nc(C)cs1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1nc(C)cs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
O=NN(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -5.365838,
"LogP": 3.5061000000000018,
"Molecular Weight": 198.225,
"QED": 0.5580974069537384
} | C12H10N2O | ['O=NN(c1ccccc1)c1ccccc1'] | [] |
CN(CCOc1ccc(F)cc1)C(=O)c1cc(Cl)ccn1 | {
"ESOL (logS)": -7.162001,
"LogP": 3.025100000000001,
"Molecular Weight": 308.73999999999995,
"QED": 0.8524289665450684
} | C15H14ClFN2O2 | ['[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[1*]C([6*])=O', '[14*]c1cc(Cl)ccn1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)ccn1', ['6', '14']]] |
CCO/N=C(\CCN1CCN(c2ccccc2)CC1)c1ccccc1 | {
"ESOL (logS)": -9.141180400000003,
"LogP": 3.6395000000000026,
"Molecular Weight": 337.4670000000001,
"QED": 0.57027522076337
} | C21H27N3O | ['[4*]CC', '[3*]O/N=C(\\CC[4*])c1ccccc1', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[3*]O/N=C(\\CC[4*])c1ccccc1', '[4*]CC', ['3', '4']], ['[3*]O/N=C(\\CC[4*])c1ccccc1', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']]] |
Cl.c1ccc2c(c1)C1CCCNC2C1 | {
"ESOL (logS)": -2.910990000000001,
"LogP": 3.020200000000001,
"Molecular Weight": 209.71999999999997,
"QED": 0.6928924365177911
} | C12H16ClN | ['Cl', 'c1ccc2c(c1)C1CCCNC2C1'] | [] |
Cc1cc(C)cc(C(=O)Nc2nnc3n2CCCS3)c1 | {
"ESOL (logS)": -4.377046400000001,
"LogP": 2.643040000000001,
"Molecular Weight": 288.376,
"QED": 0.9226012882921447
} | C14H16N4OS | ['[16*]c1cc(C)cc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc2n1CCCS2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc2n1CCCS2', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(C)cc(C)c1', ['6', '16']]] |
Cc1nsc(OCC(O)CNC(C)(C)C)n1 | {
"ESOL (logS)": -5.1469792,
"LogP": 0.9743199999999996,
"Molecular Weight": 245.34799999999998,
"QED": 0.8089895554870796
} | C10H19N3O2S | ['[14*]c1nc(C)ns1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc(C)ns1', ['3', '14']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']]] |
CCC1=NN(C(=O)c2ccc(Cl)cc2)C(O)(c2ccccc2)C1 | {
"ESOL (logS)": -6.2267898000000015,
"LogP": 3.797200000000003,
"Molecular Weight": 328.79900000000004,
"QED": 0.9313955182516626
} | C18H17ClN2O2 | ['[6*]C(=O)N1N=C(CC)CC1([13*])O', '[16*]c1ccc(Cl)cc1', '[16*]c1ccccc1'] | [['[6*]C(=O)N1N=C(CC)CC1([13*])O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[6*]C(=O)N1N=C(CC)CC1([13*])O', '[16*]c1ccccc1', ['13', '16']]] |
Cc1ccc(-c2nnc(CCC(=O)N(C)Cc3ccsc3)o2)s1 | {
"ESOL (logS)": -8.406591600000002,
"LogP": 3.7592200000000036,
"Molecular Weight": 347.46500000000003,
"QED": 0.6810926970848808
} | C16H17N3O2S2 | ['[14*]c1ccc(C)s1', '[14*]c1nnc([14*])o1', '[1*]C(=O)CC[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']], ['[14*]c1ccc(C)s1', '[14*]c1nnc([14*])o1', ['14', '14']]] |
CCn1cc(C(=O)N2CCCCC2c2nc(C)no2)cn1 | {
"ESOL (logS)": -4.6938484,
"LogP": 1.96182,
"Molecular Weight": 289.339,
"QED": 0.8628803223949353
} | C14H19N5O2 | ['[8*]CC', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[14*]c1nc(C)no1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[5*]N1CCCCC1[13*]', '[14*]c1nc(C)no1', ['13', '14']]] |
CC(C)n1cnnc1Cn1ccc2ncccc2c1=O | {
"ESOL (logS)": -4.3525456,
"LogP": 1.6172,
"Molecular Weight": 269.30800000000005,
"QED": 0.7243506244655747
} | C14H15N5O | ['[8*]C(C)C', '[9*]n1cnnc1[14*]', '[8*]C[8*]', '[9*]n1ccc2ncccc2c1=O'] | [['[8*]C(C)C', '[9*]n1cnnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1ccc2ncccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']]] |
Cc1nnc(C)n1-c1ccc(C(=O)Nc2cccc(Br)c2)cc1 | {
"ESOL (logS)": -6.488007800000001,
"LogP": 3.8989400000000023,
"Molecular Weight": 371.23800000000006,
"QED": 0.759819011042339
} | C17H15BrN4O | ['[9*]n1c(C)nnc1C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Br)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1c(C)nnc1C', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
N#Cc1ccc(OCC(O)COCc2cccs2)c(Cl)c1 | {
"ESOL (logS)": -8.666264600000002,
"LogP": 3.229680000000002,
"Molecular Weight": 323.80100000000004,
"QED": 0.8493972246691238
} | C15H14ClNO3S | ['[16*]c1ccc(C#N)cc1Cl', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1Cl', ['3', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC1CC1COC(=O)C1CCN(C(=O)COc2ccccc2)CC1 | {
"ESOL (logS)": -7.6477704,
"LogP": 2.5032000000000005,
"Molecular Weight": 331.41200000000003,
"QED": 0.7517137159083906
} | C19H25NO4 | ['[15*]C1CC1C', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[15*]C1CC1C', ['8', ... |
CCCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCCOC)CCCC3)n1 | {
"ESOL (logS)": -11.460565400000004,
"LogP": 4.2009000000000025,
"Molecular Weight": 469.0320000000004,
"QED": 0.32520002185593466
} | C20H25ClN4O3S2 | ['[4*]CCC', '[11*]S[11*]', '[14*]c1ncc(Cl)c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCCC2', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCCC2', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncc(Cl)c([14*])n1', ['6', '1... |
COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC(C)(C)CO)c2n1 | {
"ESOL (logS)": -8.945820800000002,
"LogP": 3.360300000000002,
"Molecular Weight": 419.4890000000002,
"QED": 0.41827797139363726
} | C22H25N7O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1cnn(C)c1', '[5*]N[5*]', '[14*]c1ncc2ccnc([14*])c2n1', '[5*]N[5*]', '[4*]C(C)(C)CO'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C(C)(C)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc2ccnc([14*])c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc2ccnc([14*])c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1cnn(... |
OCC1COCCN(c2nc3c(c(C(F)(F)F)n2)CCCC3)C1 | {
"ESOL (logS)": -4.124454600000002,
"LogP": 1.8193000000000001,
"Molecular Weight": 331.3380000000002,
"QED": 0.8957727872429474
} | C15H20F3N3O2 | ['[8*]CO', '[5*]N1CCOCC([15*])C1', '[14*]c1nc([14*])c2c(n1)CCCC2', '[8*]C(F)(F)F'] | [['[5*]N1CCOCC([15*])C1', '[14*]c1nc([14*])c2c(n1)CCCC2', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1nc([14*])c2c(n1)CCCC2', ['8', '14']], ['[8*]CO', '[5*]N1CCOCC([15*])C1', ['8', '15']]] |
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