smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)c1ccc(N2CCN(Cc3cccc(O)c3)CC2)cc1 | {
"ESOL (logS)": -6.232171400000001,
"LogP": 2.9170000000000016,
"Molecular Weight": 310.39700000000005,
"QED": 0.8819792342016012
} | C19H22N2O2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccc(O)c1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(O)c1', ['8', '16']]] |
O=C(NC1CCCC1)c1cn[nH]c1-c1ccccc1 | {
"ESOL (logS)": -5.1109232,
"LogP": 2.7491000000000003,
"Molecular Weight": 255.32100000000005,
"QED": 0.885612348060847
} | C15H17N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[14*]c1[nH]ncc1[16*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1[nH]ncc1[16*]', ['6', '16']], ['[14*]c1[nH]ncc1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
NS(=O)(=O)c1cc(C(=O)OCC(=O)NNC(=O)c2ccccc2)ccc1Cl | {
"ESOL (logS)": -5.880704600000001,
"LogP": 0.6054000000000012,
"Molecular Weight": 411.8230000000001,
"QED": 0.4850788667445756
} | C16H14ClN3O6S | ['[16*]c1ccc(Cl)c(S(N)(=O)=O)c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC(=O)NNC([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(=O)NNC([6*])=O', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(S(N)(=O)=O)c1', ['6', '16']], ['[4*]CC(=O)NNC([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)c2cnc(C)cn2)cc1 | {
"ESOL (logS)": -6.921521600000002,
"LogP": 3.4228200000000015,
"Molecular Weight": 391.47500000000014,
"QED": 0.7368749131504427
} | C22H25N5O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]NC1CC(C)(C)Cc2c1cnn2[9*]', '[1*]C([6*])=O', '[14*]c1cnc(C)cn1'] | [['[1*]C([6*])=O', '[5*]NC1CC(C)(C)Cc2c1cnn2[9*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']], ['[5*]NC1CC(C)(C)Cc2c1cnn2[9*]', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CNS(=O)(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1 | {
"ESOL (logS)": -6.0468388,
"LogP": 1.3955,
"Molecular Weight": 326.399,
"QED": 0.8683807754184886
} | C13H14N2O4S2 | ['[5*]NC', '[12*]S(=O)(=O)c1cccc(S([12*])(=O)=O)c1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]NC', '[12*]S(=O)(=O)c1cccc(S([12*])(=O)=O)c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(S([12*])(=O)=O)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
COc1ccccc1/C=C/C=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 | {
"ESOL (logS)": -9.467673200000002,
"LogP": 2.1253199999999994,
"Molecular Weight": 456.56800000000027,
"QED": 0.4854133368954296
} | C23H28N4O4S | ['[3*]OC', '[7*]=Cc1ccccc1[16*]', '[4*]CC(=O)N/N=C/C=[7*]', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[3*]OC', '[7*]=Cc1ccccc1[16*]', ['3', '16']], ['[4*]CC(=O)N/N=C/C=[7*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[7*]=Cc1ccccc1[16*]', '[4*]CC(=O)N/N=C/C=[7*]', ['7', '7']]] |
COC(=O)CCN(C(=O)c1ccn(-c2cccc(F)c2)n1)C(C)C | {
"ESOL (logS)": -7.5446636,
"LogP": 2.4251000000000005,
"Molecular Weight": 333.3630000000001,
"QED": 0.7617421049041316
} | C17H20FN3O3 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[9*]n1ccc([14*])n1', '[16*]c1cccc(F)c1', '[4*]C(C)C'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[9*]n1ccc([14*])n1', '[16*]c1cccc(F)c1', ['9', '16']]] |
CCCn1c(NC(=O)COc2ccccc2OC)nc2ccccc21 | {
"ESOL (logS)": -8.915861000000001,
"LogP": 3.472400000000002,
"Molecular Weight": 339.39500000000004,
"QED": 0.7156715586153801
} | C19H21N3O3 | ['[8*]CCC', '[9*]n1c([14*])nc2ccccc21', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[9*]n1c([14*])nc2ccccc21', ['5', '14']], ['[8*]CCC', '[9*]n1c([14*])nc2ccccc21', ['8', '9']]] |
CCc1cnc(NCCS(=O)(=O)CC(C)C)nc1 | {
"ESOL (logS)": -7.265264199999999,
"LogP": 1.5216999999999996,
"Molecular Weight": 271.38599999999997,
"QED": 0.8138003105249229
} | C12H21N3O2S | ['[8*]CC', '[14*]c1ncc([16*])cn1', '[5*]N[5*]', '[4*]CCS(=O)(=O)CC(C)C'] | [['[4*]CCS(=O)(=O)CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[8*]CC', '[14*]c1ncc([16*])cn1', ['8', '16']]] |
C[C@]12CC[C@H]3[C@@H](CC(=O)[C@@]4(F)C[C@@H](O)[C@@H](O)C[C@]34C)[C@@H]1CC[C@@H]2O | {
"ESOL (logS)": -2.744161000000001,
"LogP": 1.9928000000000003,
"Molecular Weight": 340.43500000000006,
"QED": 0.6301754860239441
} | C19H29FO4 | ['C[C@]12CC[C@H]3[C@@H](CC(=O)[C@@]4(F)C[C@@H](O)[C@@H](O)C[C@]34C)[C@@H]1CC[C@@H]2O'] | [] |
COC1=C(OC)C(=O)[C@]23COc4c5c(cc(c42)[C@H](OC(C)=O)[C@H](C)[C@H](C)CC3=C1)OCO5 | {
"ESOL (logS)": -6.378909800000003,
"LogP": 3.339100000000002,
"Molecular Weight": 442.4640000000003,
"QED": 0.6588298288345239
} | C24H26O8 | ['[3*]O[C@H]1c2cc3c(c4c2[C@@]2(CO4)C(=O)C(OC)=C(OC)C=C2C[C@@H](C)[C@H]1C)OCO3', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[C@H]1c2cc3c(c4c2[C@@]2(CO4)C(=O)C(OC)=C(OC)C=C2C[C@@H](C)[C@H]1C)OCO3', ['1', '3']]] |
CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN=C(N)N)c1.O=[N+]([O-])O | {
"ESOL (logS)": -21.630149000000003,
"LogP": 2.127900000000008,
"Molecular Weight": 896.0599999999997,
"QED": 0.02995332103319023
} | C43H65N11O10 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[C@H](O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1c[nH]cn1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[C@H](O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1',... |
COC(=O)c1sc2ncccc2c1NC(=O)c1ccc(C)cc1 | {
"ESOL (logS)": -5.983018000000001,
"LogP": 3.643620000000002,
"Molecular Weight": 326.37700000000007,
"QED": 0.7461243643958604
} | C17H14N2O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sc2ncccc2c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2ncccc2c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sc2ncccc2c1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
COc1cccc(C(O)CNC(=O)Cc2ccccc2)c1 | {
"ESOL (logS)": -7.034251599999999,
"LogP": 2.0874999999999995,
"Molecular Weight": 285.34299999999996,
"QED": 0.8541334117335453
} | C17H19NO3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]CC([8*])O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1cccc([16*])c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(-c2n[nH]cc2-c2ccc(C)c(F)c2)cc(OC)c1OC | {
"ESOL (logS)": -7.989416600000002,
"LogP": 4.217020000000002,
"Molecular Weight": 342.3700000000001,
"QED": 0.754262359910746
} | C19H19FN2O3 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccc(C)c(F)c1', '[3*]OC', '[3*]OC'] | [['[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']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['14', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccc(C)c(F)c1', ['16... |
Clc1ncc2sccc2n1 | {
"ESOL (logS)": -2.1770298,
"LogP": 2.3447000000000005,
"Molecular Weight": 170.624,
"QED": 0.5675889668076826
} | C6H3ClN2S | ['Clc1ncc2sccc2n1'] | [] |
COc1cc(/C=C/c2nc3ccc(F)cc3c(=O)[nH]2)ccc1-n1cnc(C)c1 | {
"ESOL (logS)": -7.090875800000001,
"LogP": 3.7353200000000015,
"Molecular Weight": 376.3910000000001,
"QED": 0.5889608332777643
} | C21H17FN4O2 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=Cc1nc2ccc(F)cc2c(=O)[nH]1', '[9*]n1cnc(C)c1'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=Cc1nc2ccc(F)cc2c(=O)[nH]1', ['7', '7']], ['[9*]n1cnc(C)c1', '[7*]=Cc1ccc([16*])c([16*])c1', ['9', '16']]] |
C#CCN(C(=O)c1ccc(S(=O)(=O)NC)cc1)C1CCCCC1 | {
"ESOL (logS)": -6.611298200000002,
"LogP": 2.0027999999999997,
"Molecular Weight": 334.4410000000002,
"QED": 0.8377236163108739
} | C17H22N2O3S | ['[4*]CC#C', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]NC', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
c1ccc(-n2nccc2-c2nc3c(cnn3CC3CC3)[nH]2)cc1 | {
"ESOL (logS)": -6.1949364000000005,
"LogP": 3.022100000000001,
"Molecular Weight": 304.357,
"QED": 0.6300680812590356
} | C17H16N6 | ['[16*]c1ccccc1', '[9*]n1nccc1[14*]', '[9*]n1ncc2[nH]c([14*])nc21', '[8*]C[8*]', '[15*]C1CC1'] | [['[8*]C[8*]', '[9*]n1ncc2[nH]c([14*])nc21', ['8', '9']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[9*]n1nccc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nccc1[14*]', '[9*]n1ncc2[nH]c([14*])nc21', ['14', '14']]] |
Cc1cccc(CNC(=O)C2CCN([C@@H]3[NH+]=c4ccc(Br)cc4=[NH+]3)CC2)c1 | {
"ESOL (logS)": -4.176662000000004,
"LogP": -1.5164799999999952,
"Molecular Weight": 429.36200000000014,
"QED": 0.5535267844746733
} | C21H25BrN4O+2 | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[13*][C@@H]1[NH+]=c2ccc(Br)cc2=[NH+]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[13*][C@@H]1[NH+]=c2ccc(Br)cc2=[NH+]1', ['5', '13']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
Cc1cc(=O)[nH]c(-c2ccc(NCc3ccccc3C)nc2)n1 | {
"ESOL (logS)": -6.231817000000001,
"LogP": 3.0608400000000016,
"Molecular Weight": 306.369,
"QED": 0.7769225674823794
} | C18H18N4O | ['[14*]c1nc(C)cc(=O)[nH]1', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[14*]c1nc(C)cc(=O)[nH]1', '[14*]c1ccc([16*])cn1', ['14', '16']]] |
CC(=O)NCCN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O | {
"ESOL (logS)": -7.178259400000002,
"LogP": 2.7739800000000012,
"Molecular Weight": 379.46000000000015,
"QED": 0.8343519416195511
} | C22H25N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N([5*])[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O', ['4', '5']], ['[5*]N([5*])[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O', '[16*]c1ccccc1', ['5', '16']]] |
COc1ccc(Br)cc1S(=O)(=O)N/N=C(\C)c1cc2ccccc2[nH]1 | {
"ESOL (logS)": -8.056429800000002,
"LogP": 3.6415000000000015,
"Molecular Weight": 422.3040000000001,
"QED": 0.486582263064999
} | C17H16BrN3O3S | ['[3*]OC', '[16*]c1ccc(Br)cc1S(=O)(=O)N/N=C(\\C)c1cc2ccccc2[nH]1'] | [['[3*]OC', '[16*]c1ccc(Br)cc1S(=O)(=O)N/N=C(\\C)c1cc2ccccc2[nH]1', ['3', '16']]] |
O=C(Nc1cccnc1-n1cncn1)C1Cc2cc(Cl)ccc2O1 | {
"ESOL (logS)": -5.1393766,
"LogP": 2.2579000000000002,
"Molecular Weight": 341.75800000000004,
"QED": 0.7898249486103538
} | C16H12ClN5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[9*]n1cncn1', '[13*]C1Cc2cc(Cl)ccc2O1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1Cc2cc(Cl)ccc2O1', ['6', '13']], ['[9*]n1cncn1', '[14*]c1ncccc1[16*]', ['9', '14']]] |
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)C3C(=O)c4c(O)cccc4[C@H](C[S+]([O-])c4ccccc4)C3CC12 | {
"ESOL (logS)": -6.454385200000002,
"LogP": 0.6345000000000007,
"Molecular Weight": 554.6210000000002,
"QED": 0.2612430868548342
} | C28H30N2O8S | ['[5*]N(C)C', '[15*][C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)C3C(=O)c4c(O)cccc4[C@H](C[S+]([O-])c4ccccc4)C3CC12'] | [['[5*]N(C)C', '[15*][C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)C3C(=O)c4c(O)cccc4[C@H](C[S+]([O-])c4ccccc4)C3CC12', ['5', '15']]] |
OCc1nnn(Cc2c(F)cccc2Cl)c1C(F)(F)F | {
"ESOL (logS)": -5.30673,
"LogP": 2.630000000000001,
"Molecular Weight": 309.65,
"QED": 0.8868298289911245
} | C11H8ClF4N3O | ['[8*]CO', '[9*]n1nnc([14*])c1[14*]', '[8*]C[8*]', '[16*]c1c(F)cccc1Cl', '[8*]C(F)(F)F'] | [['[8*]C[8*]', '[9*]n1nnc([14*])c1[14*]', ['8', '9']], ['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[8*]C(F)(F)F', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']]] |
COC(=O)c1ccc(Nc2ccc3[nH]c(=O)[nH]c3c2)c(Cl)c1 | {
"ESOL (logS)": -5.483012400000001,
"LogP": 3.0398000000000005,
"Molecular Weight": 317.7320000000001,
"QED": 0.6479328306552488
} | C15H12ClN3O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']]] |
Cn1nc2n(c1=O)CCN(Cc1cccc(F)c1F)C2 | {
"ESOL (logS)": -3.2794776,
"LogP": 0.8758000000000001,
"Molecular Weight": 280.278,
"QED": 0.8197996143636924
} | C13H14F2N4O | ['[5*]N1CCn2c(nn(C)c2=O)C1', '[4*]C[8*]', '[16*]c1cccc(F)c1F'] | [['[4*]C[8*]', '[5*]N1CCn2c(nn(C)c2=O)C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(F)c1F', ['8', '16']]] |
O=C(Cc1ccc(F)c(F)c1)NCCCNC(=O)c1cccs1 | {
"ESOL (logS)": -8.3661628,
"LogP": 2.5051000000000005,
"Molecular Weight": 338.379,
"QED": 0.7623148190339321
} | C16H16F2N2O2S | ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
CN(CCOCC1CC1)C(=O)c1ccc2ccccc2n1 | {
"ESOL (logS)": -7.5670678,
"LogP": 2.7334000000000014,
"Molecular Weight": 284.35900000000004,
"QED": 0.7659869790770318
} | C17H20N2O2 | ['[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CC(C)NCCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1 | {
"ESOL (logS)": -9.444944800000002,
"LogP": 4.226900000000003,
"Molecular Weight": 337.41900000000004,
"QED": 0.6557025938736377
} | C21H23NO3 | ['[4*]C(C)C', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[14*]c1cc(=O)c2ccc([16*])cc2o1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c2ccc([16*])cc2o1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[14*]c1cc(=O)c2ccc([16*])cc2o1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1nc2ccc(NC(=O)Cn3c(=O)oc4ccccc43)cc2o1 | {
"ESOL (logS)": -5.2926862,
"LogP": 2.6828200000000004,
"Molecular Weight": 323.30800000000005,
"QED": 0.6257853207620893
} | C17H13N3O4 | ['[16*]c1ccc2nc(C)oc2c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2nc(C)oc2c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2ccccc21', ['8', '9']]] |
Clc1ccc(Nc2nc(-c3cnccn3)ns2)cc1 | {
"ESOL (logS)": -5.531479200000001,
"LogP": 3.392100000000001,
"Molecular Weight": 289.75100000000003,
"QED": 0.8004930942831721
} | C12H8ClN5S | ['[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[14*]c1nsc([14*])n1', '[14*]c1cnccn1'] | [['[5*]N[5*]', '[14*]c1nsc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[14*]c1nsc([14*])n1', '[14*]c1cnccn1', ['14', '14']]] |
Cc1cc(S(=O)(=O)Nc2ccc3c(c2)CCN(C)CC3)ccc1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.512545800000003,
"LogP": 5.146620000000005,
"Molecular Weight": 440.9960000000002,
"QED": 0.610138800674459
} | C24H25ClN2O2S | ['[12*]S(=O)(=O)c1ccc([16*])c(C)c1', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCN(C)CC2', '[16*]c1ccc(Cl)cc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCN(C)CC2', ['5', '16']], ['[12*]S(=O)(=O)c1ccc([16*])c(C)c1', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
CCOC(=O)CC1C(=O)NCCN1Cc1cccc(F)c1 | {
"ESOL (logS)": -5.7147802,
"LogP": 1.0793000000000001,
"Molecular Weight": 294.32599999999996,
"QED": 0.8256674203639977
} | C15H19FN2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Nc1ccc2nc(CCC(=O)NC3CCCCC3)cn2c1 | {
"ESOL (logS)": -5.6272898,
"LogP": 2.298,
"Molecular Weight": 286.37899999999996,
"QED": 0.905495929958308
} | C16H22N4O | ['[14*]c1cn2cc(N)ccc2n1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)CC[8*]', '[14*]c1cn2cc(N)ccc2n1', ['8', '14']]] |
CC1CCN(CC(=O)NC(C#N)c2cnn(-c3ccccc3)c2)CC1 | {
"ESOL (logS)": -6.675647800000001,
"LogP": 2.28508,
"Molecular Weight": 337.42700000000013,
"QED": 0.9082687266612093
} | C19H23N5O | ['[5*]N1CCC(C)CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])C#N', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC(C)CC1', ['4', '5']], ['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C#N', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['9', '16']]] |
CC(C)CCC(=O)Nc1ccc(CNC(N)=O)cc1 | {
"ESOL (logS)": -6.987362199999999,
"LogP": 2.2295999999999996,
"Molecular Weight": 263.341,
"QED": 0.7349382975213706
} | C14H21N3O2 | ['[1*]C(=O)CCC(C)C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(=O)CCC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
c1ccc(-c2cc(-c3ccccc3)c3c4c(ccc3n2)OCO4)cc1 | {
"ESOL (logS)": -6.476700400000002,
"LogP": 5.297500000000003,
"Molecular Weight": 325.3670000000001,
"QED": 0.5011374063145351
} | C22H15NO2 | ['[16*]c1ccccc1', '[14*]c1cc([16*])c2c3c(ccc2n1)OCO3', '[16*]c1ccccc1'] | [['[14*]c1cc([16*])c2c3c(ccc2n1)OCO3', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1cc([16*])c2c3c(ccc2n1)OCO3', '[16*]c1ccccc1', ['16', '16']]] |
O=C(CCN1CCCC1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1 | {
"ESOL (logS)": -7.437208400000002,
"LogP": 3.906600000000002,
"Molecular Weight": 425.4920000000002,
"QED": 0.4279312718967886
} | C25H23N5O2 | ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1', '[5*]N[5*]', '[16*]c1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1', ['5', '16']]] |
COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCCCCCCCN1CCCC1 | {
"ESOL (logS)": -18.69157240000001,
"LogP": 6.942500000000008,
"Molecular Weight": 478.67700000000065,
"QED": 0.20962631457566636
} | C30H42N2O3 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CCCCCCCCCC[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCCCCCCC[4*]', ['3', '4']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCCCCCCCCC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[7*]=Cc1c... |
Cc1ccc(-c2n[nH]c3cnc(-c4cccnc4)cc23)nc1N1CC[C@H](N)C1 | {
"ESOL (logS)": -5.679441200000001,
"LogP": 2.92772,
"Molecular Weight": 371.44800000000026,
"QED": 0.5747084984135049
} | C21H21N7 | ['[14*]c1ccc(C)c([14*])n1', '[14*]c1cc2c([14*])n[nH]c2cn1', '[16*]c1cccnc1', '[5*]N1CC[C@H](N)C1'] | [['[5*]N1CC[C@H](N)C1', '[14*]c1ccc(C)c([14*])n1', ['5', '14']], ['[14*]c1ccc(C)c([14*])n1', '[14*]c1cc2c([14*])n[nH]c2cn1', ['14', '14']], ['[14*]c1cc2c([14*])n[nH]c2cn1', '[16*]c1cccnc1', ['14', '16']]] |
CCCN1CO[C@@H]2[C@@H](C)[C@@H]1[C@H](C)C[C@@](C)(O)[C@H](OC1OC(C)CC(N(C)C)C1O)[C@@H](C)[C@H](OC1CC(C)(OC)C(O)C(C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O | {
"ESOL (logS)": -12.278453200000007,
"LogP": 3.292500000000008,
"Molecular Weight": 789.0610000000003,
"QED": 0.2513625483800663
} | C41H76N2O12 | ['[4*]CCC', '[5*]N1CO[C@@H]2[C@@H](C)[C@@H]1[C@H](C)C[C@@](C)(O)[C@H]([15*])[C@@H](C)[C@H]([15*])[C@@H](C)C(=O)O[C@H]([13*])[C@@]2(C)O', '[3*]O[3*]', '[13*]C1OC(C)CC([15*])C1O', '[5*]N(C)C', '[3*]O[3*]', '[13*]C1CC([15*])(C)C(O)C(C)O1', '[3*]OC', '[8*]CC'] | [['[3*]OC', '[13*]C1CC([15*])(C)C(O)C(C)O1', ['3', '4']], ['[3*]O[3*]', '[13*]C1OC(C)CC([15*])C1O', ['3', '13']], ['[3*]O[3*]', '[13*]C1CC([15*])(C)C(O)C(C)O1', ['3', '13']], ['[3*]O[3*]', '[5*]N1CO[C@@H]2[C@@H](C)[C@@H]1[C@H](C)C[C@@](C)(O)[C@H]([15*])[C@@H](C)[C@H]([15*])[C@@H](C)C(=O)O[C@H]([13*])[C@@]2(C)O', ['3', ... |
N#CC(=N)[C@@H](C#N)/N=C/c1c(O)cc(I)cc1I | {
"ESOL (logS)": -6.0219977,
"LogP": 2.4558299999999997,
"Molecular Weight": 464.004,
"QED": 0.5309916574625536
} | C11H6I2N4O | ['N#CC(=N)[C@@H](C#N)/N=C/c1c(O)cc(I)cc1I'] | [] |
COC(=O)C(C)CN(C)C(=O)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -5.4467476,
"LogP": 1.8458999999999999,
"Molecular Weight": 271.263,
"QED": 0.7850433267903699
} | C13H15F2NO3 | ['[3*]OC', '[1*]C(=O)C(C)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C(C)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C(C)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']]] |
Nc1cc(C(F)(F)F)ccc1NC(=O)c1cccc(F)c1 | {
"ESOL (logS)": -5.222851800000001,
"LogP": 3.679000000000001,
"Molecular Weight": 298.23900000000003,
"QED": 0.6561504699752546
} | C14H10F4N2O | ['[16*]c1ccc([16*])c(N)c1', '[8*]C(F)(F)F', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(N)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c(N)c1', ['8', '16']]] |
CC(C)Oc1ccc(Nc2cc(=O)n(Cc3ccc(Cl)cc3)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl | {
"ESOL (logS)": -12.832657200000003,
"LogP": 6.597600000000004,
"Molecular Weight": 544.8660000000002,
"QED": 0.27147275301804913
} | C27H24Cl3N3O3 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[9*]n1c([14*])cc(=O)n([9*])c1=O', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[9*]n1c([14*])cc(=O)n([9*])c1=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1c([14*])cc(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])cc(=O)n([9*])... |
Cn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccc(F)cc3)nnc12 | {
"ESOL (logS)": -7.7537632,
"LogP": 2.4209000000000005,
"Molecular Weight": 399.4510000000001,
"QED": 0.5399383988541453
} | C19H18FN5O2S | ['[14*]c1nnc2n(C)c(=O)c3sccc3n12', '[1*]C(=O)CCC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[8*]', '[14*]c1nnc2n(C)c(=O)c3sccc3n12', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccccn1 | {
"ESOL (logS)": -4.8934224,
"LogP": 1.3101999999999998,
"Molecular Weight": 300.322,
"QED": 0.8504562135727771
} | C14H16N6O2 | ['[4*]CCC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)Nc2nnnn2C1c1ccccn1'] | [['[1*]C(=O)C1=C(C)Nc2nnnn2C1c1ccccn1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']]] |
N#Cc1cccc(C2=Nc3cc(N4CC[S+]([O-])CC4)c(C#Cc4ccccc4)cc3NC(=O)C2)c1 | {
"ESOL (logS)": -6.404738800000002,
"LogP": 3.9897800000000023,
"Molecular Weight": 478.5770000000002,
"QED": 0.44538600036479536
} | C28H22N4O2S | ['[16*]c1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(C#N)c1)=N2', '[5*]N1CC[S+]([O-])CC1'] | [['[5*]N1CC[S+]([O-])CC1', '[16*]c1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(C#N)c1)=N2', ['5', '16']]] |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCCCCNC(=O)CCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O | {
"ESOL (logS)": -19.205827600000003,
"LogP": 0.9230000000000047,
"Molecular Weight": 964.2479999999998,
"QED": 0.054210114669906974
} | C48H73N11O8S | ['[11*]SC', '[4*]CC[C@H]([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1CCCCCCNC(=O)CCCC(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C1=O', '[8*]CCCN=C(N)N', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[C@H]([4*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[C@H]([4*])C(N)=O', '[11*]SC', ['4', '11']], ['[1*]C(=O)C[8*]', '[10*]N1CCCCCCNC(=O)CCCC(=O)N[C@... |
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC=C(F)C3)n2)cc1OC(F)F | {
"ESOL (logS)": -7.0475020000000015,
"LogP": 2.373100000000001,
"Molecular Weight": 420.3950000000001,
"QED": 0.7888232091920204
} | C19H19F3N6O2 | ['[16*]c1cnc(N)c([16*])c1', '[14*]c1cc([14*])nc([14*])n1', '[5*]N1C[C@@H]2C[C@H]1CO2', '[5*]N1CC=C(F)C1', '[3*]OC(F)F'] | [['[3*]OC(F)F', '[16*]c1cnc(N)c([16*])c1', ['3', '16']], ['[5*]N1C[C@@H]2C[C@H]1CO2', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CC=C(F)C1', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1cnc(N)c([16*])c1', ['14', '16']]] |
CC1(NC(=O)CCOCc2ccccc2)Cc2ccccc2C1 | {
"ESOL (logS)": -8.058545800000001,
"LogP": 3.267000000000002,
"Molecular Weight": 309.40900000000005,
"QED": 0.831801595026084
} | C20H23NO2 | ['[15*]C1(C)Cc2ccccc2C1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[15*]C1(C)Cc2ccccc2C1', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCN(CC1CCOC1)C(=O)c1ccc2c(c1)OCC(=O)N2 | {
"ESOL (logS)": -5.3120882,
"LogP": 1.5161,
"Molecular Weight": 304.34600000000006,
"QED": 0.9154725777931116
} | C16H20N2O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CCOC1', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCC(=O)N2'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCC(=O)N2', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']]] |
CS(=O)(=O)N1CCCc2cc(C(=O)Nc3cccc(F)c3)ccc21 | {
"ESOL (logS)": -5.7138998,
"LogP": 2.7902000000000005,
"Molecular Weight": 348.39900000000006,
"QED": 0.9274493848430149
} | C17H17FN2O3S | ['[12*]S(C)(=O)=O', '[5*]N1CCCc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCc2cc([16*])ccc21', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCc2cc([16*])ccc21', ['6', '16']]] |
Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(N(CCCl)CCCl)cn4C)cn3C)cn2C)cc1C(=O)NCCC(=N)N | {
"ESOL (logS)": -16.6962537,
"LogP": 3.559170000000001,
"Molecular Weight": 737.0929999999997,
"QED": 0.06149576773578691
} | C31H40Cl3N11O4 | ['Cl', '[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[5*]N([5*])[5*]', '[4*]CCCl', '[4*]CCCl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(=N)N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCl', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCl', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC(=N)N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*... |
CC(=O)NCC1CCCN(C(=O)CCCCc2ccc(C)cc2)C1 | {
"ESOL (logS)": -8.812914000000001,
"LogP": 3.0825200000000015,
"Molecular Weight": 330.47200000000004,
"QED": 0.7811702979450581
} | C20H30N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C(=O)CCCC[8*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[1*]C(=O)CCCC[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CC1CN(C(=O)CCC2CCCCO2)CC1N1CCOCC1 | {
"ESOL (logS)": -5.4150396,
"LogP": 1.5148,
"Molecular Weight": 310.43800000000005,
"QED": 0.7893338954697275
} | C17H30N2O3 | ['[5*]N1CC([15*])C(C)C1', '[1*]C(=O)CC[8*]', '[13*]C1CCCCO1', '[5*]N1CCOCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CC([15*])C(C)C1', ['1', '5']], ['[5*]N1CCOCC1', '[5*]N1CC([15*])C(C)C1', ['5', '15']], ['[1*]C(=O)CC[8*]', '[13*]C1CCCCO1', ['8', '13']]] |
C/C=C/COC(=O)CCC(=O)c1cc(C(C)C)c(OCC)cc1C | {
"ESOL (logS)": -11.194699600000003,
"LogP": 4.599320000000005,
"Molecular Weight": 332.4400000000001,
"QED": 0.37663859681118383
} | C20H28O4 | ['[7*]=CC', '[4*]CC=[7*]', '[3*]O[3*]', '[1*]C(=O)CCC([6*])=O', '[16*]c1cc([16*])c(C)cc1[16*]', '[8*]C(C)C', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)CCC([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1cc([16*])c(C)cc1[16*]', ['6', '16']], ['[7*]=CC', '[4*]CC=[7*]', ['7', '7']], ['[8*]C(C)C', '[16... |
O=C(N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C(F)(F)F | {
"ESOL (logS)": -8.046372000000002,
"LogP": 5.000200000000003,
"Molecular Weight": 521.3300000000002,
"QED": 0.3798902912630916
} | C23H17Cl2F3N6O | ['[1*]C(=O)C(F)(F)F', '[5*]N1CCN([5*])CC1', '[9*]n1c([14*])nc2c([14*])ncnc21', '[16*]c1ccccc1Cl', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C(F)(F)F', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[9*]n1c([14*])nc2c([14*])ncnc21', ['5', '14']], ['[9*]n1c([14*])nc2c([14*])ncnc21', '[16*]c1ccc(Cl)cc1', ['9', '16']], ['[9*]n1c([14*])nc2c([14*])ncnc21', '[16*]c1ccccc1Cl', ['14', '16']]] |
Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1cnccn1 | {
"ESOL (logS)": -10.021867200000003,
"LogP": 4.553220000000004,
"Molecular Weight": 548.6030000000002,
"QED": 0.3486001217044618
} | C31H28N6O4 | ['[14*]c1ncccc1C', '[4*]C[8*]', '[5*]N1CCC2(CC1)C(=O)N([10*])C(=O)N2[10*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O', '[14*]c1cnccn1'] | [['[4*]C[8*]', '[5*]N1CCC2(CC1)C(=O)N([10*])C(=O)N2[10*]', ['4', '5']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncccc1C', ['8', '14']], ['[5*]N1CCC2(CC1)C(=O)N([10*])C(=O)N2[10*]', '[14*]c1cnccn1', ['10', '14']], ['[5*]N1CCC2(CC1)C(=O)N([10*])C(=O)N2[10*]', '[16*]c1ccc([16*])cc1', ['1... |
Cc1cc(NC(=O)NC(C)Cc2c(C)noc2C)c2ncccc2c1 | {
"ESOL (logS)": -6.959627000000001,
"LogP": 3.9007600000000027,
"Molecular Weight": 338.411,
"QED": 0.7558685356973531
} | C19H22N4O2 | ['[16*]c1cc(C)cc2cccnc12', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc2cccnc12', ['5', '16']], ['[4*]C(C)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CC(C)(C)c1nnc(NC(=O)CCc2ccccn2)s1 | {
"ESOL (logS)": -5.9696274,
"LogP": 2.8019000000000007,
"Molecular Weight": 290.392,
"QED": 0.9398393956614959
} | C14H18N4OS | ['[8*]C(C)(C)C', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]C(C)(C)C', '[14*]c1nnc([14*])s1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CN(C)C(=O)CCCC(=O)NCC(C)(C)c1cccc(Cl)c1 | {
"ESOL (logS)": -8.7212314,
"LogP": 2.992300000000001,
"Molecular Weight": 324.852,
"QED": 0.837890076456052
} | C17H25ClN2O2 | ['[5*]N(C)C', '[1*]C(=O)CCCC([1*])=O', '[5*]N[5*]', '[4*]CC([8*])(C)C', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)CCCC([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)CCCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])(C)C', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
Cc1cc(I)c2c(c1)CN1CN2Cc2cc(C)cc(I)c21 | {
"ESOL (logS)": -5.8517636000000035,
"LogP": 4.810340000000004,
"Molecular Weight": 502.1370000000002,
"QED": 0.4778669842121841
} | C17H16I2N2 | ['Cc1cc(I)c2c(c1)CN1CN2Cc2cc(C)cc(I)c21'] | [] |
O=C(Nc1cccc(OC2CCCC2)c1)c1ccc2cncn2c1 | {
"ESOL (logS)": -6.924596,
"LogP": 3.908000000000002,
"Molecular Weight": 321.37999999999994,
"QED": 0.7924718857259575
} | C19H19N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[15*]C1CCCC1', '[16*]c1ccc2cncn2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2cncn2c1', ['6', '16']]] |
Cc1nnc(SCC(=O)NC2CCCCC2)n1Cc1ccco1 | {
"ESOL (logS)": -7.6359156000000015,
"LogP": 2.7688200000000016,
"Molecular Weight": 334.44500000000005,
"QED": 0.8224508581461322
} | C16H22N4O2S | ['[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCCC1', '[8*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1C', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)NCC(... | {
"ESOL (logS)": -52.710628900000074,
"LogP": -10.948949999999888,
"Molecular Weight": 2096.527,
"QED": 0.01163516916097082
} | C86H154N34O23S2 | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@... | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*... |
O=C(Nc1cnoc1)c1cc(Br)ccc1Cl | {
"ESOL (logS)": -5.031431400000001,
"LogP": 3.3428000000000004,
"Molecular Weight": 301.52700000000004,
"QED": 0.9252602244345446
} | C10H6BrClN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cnoc1', '[16*]c1cc(Br)ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cnoc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(Br)ccc1Cl', ['6', '16']]] |
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3OC)cc2n(CCC)c1=O | {
"ESOL (logS)": -12.210244000000005,
"LogP": 4.004400000000003,
"Molecular Weight": 490.5600000000003,
"QED": 0.34938757176178215
} | C27H30N4O5 | ['[8*]CCC', '[9*]n1c(=O)c2[nH]c([14*])cc2n([9*])c1=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1', '[3*]OC', '[8*]CCC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]CCC', '[9*]n1c(=O)c2[nH]c([14*])cc2n([9*])c1=O', ['8', '9']], [... |
CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCCCCCCCC.Cl | {
"ESOL (logS)": -17.673637800000005,
"LogP": 3.710000000000002,
"Molecular Weight": 468.1190000000004,
"QED": 0.19684929057513303
} | C24H50ClNO5 | ['[4*]CCCCCCCCC', '[5*]N[5*]', '[15*][C@@H]1[C@@H]([15*])[C@H](O)[C@@H](O)[C@H](O)[C@H]1O', '[3*]O[3*]', '[4*]CCCCCCCCC', 'Cl'] | [['[3*]O[3*]', '[4*]CCCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1[C@@H]([15*])[C@H](O)[C@@H](O)[C@H](O)[C@H]1O', ['3', '15']], ['[4*]CCCCCCCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1[C@@H]([15*])[C@H](O)[C@@H](O)[C@H](O)[C@H]1O', ['5', '15']]] |
CCOC(=O)C1CCN(C(=O)CNc2cccc3ccccc23)CC1 | {
"ESOL (logS)": -7.244264600000001,
"LogP": 3.053400000000001,
"Molecular Weight": 340.4230000000001,
"QED": 0.8501026730597163
} | C20H24N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2ccccc12', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
O=S(=O)(O)c1cc[n+](-c2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -3.9743874,
"LogP": 1.8634,
"Molecular Weight": 270.717,
"QED": 0.6693858984403542
} | C11H9ClNO3S+ | ['O=S(=O)(O)c1cc[n+](-c2ccc(Cl)cc2)cc1'] | [] |
CCCCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](C)NC1=O)[C@@H](C)O | {
"ESOL (logS)": -12.556507400000001,
"LogP": 2.1707000000000014,
"Molecular Weight": 504.6720000000003,
"QED": 0.15762109788042972
} | C27H44N4O5 | ['[7*]=CCCCCCCC', '[7*]=CC=[7*]', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[15*][C@H]1CCCCNC(=O)/C=C/[C@H](C)NC1=O'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@H]1CCCCNC(=O)/C=C/[C@H](C)NC1=O', ['5', '15']], ['[7*]=CCCCCCCC', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[1*]C(=O)C=[7... |
Cc1ccc([C@@H](C)NS(=O)(=O)c2ncn(C)c2Cl)cc1 | {
"ESOL (logS)": -5.9411166,
"LogP": 2.4214200000000003,
"Molecular Weight": 313.81,
"QED": 0.9425118839903356
} | C13H16ClN3O2S | ['[16*]c1ccc(C)cc1', '[4*][C@@H]([8*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ncn(C)c1Cl'] | [['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ncn(C)c1Cl', ['5', '12']], ['[4*][C@@H]([8*])C', '[16*]c1ccc(C)cc1', ['8', '16']]] |
COc1ccc2cc(C(=O)C3CCCN(C(=O)c4cnccn4)C3)ccc2c1 | {
"ESOL (logS)": -6.922958600000002,
"LogP": 3.3735000000000026,
"Molecular Weight": 375.42800000000005,
"QED": 0.653917449095929
} | C22H21N3O3 | ['[3*]OC', '[16*]c1ccc2cc([16*])ccc2c1', '[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc2cc([16*])ccc2c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc2cc([16*])ccc2c1', ['6', '16']]] |
O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)NO | {
"ESOL (logS)": -6.940775800000001,
"LogP": 2.6593999999999998,
"Molecular Weight": 352.79900000000004,
"QED": 0.43768438922255487
} | C15H13ClN2O4S | ['[7*]=CC(=O)NO', '[7*]=Cc1cccc(S([12*])(=O)=O)c1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[5*]N[5*]', '[7*]=Cc1cccc(S([12*])(=O)=O)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[7*]=CC(=O)NO', '[7*]=Cc1cccc(S([12*])(=O)=O)c1', ['7', '7']]] |
O=C(c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)N1[C@H]2CC[C@@H]1COC2 | {
"ESOL (logS)": -7.029656400000001,
"LogP": 2.3291000000000004,
"Molecular Weight": 379.40700000000015,
"QED": 0.7860749559329393
} | C19H23F2N3O3 | ['[1*]C([6*])=O', '[14*]c1ccc([16*])c([14*])n1', '[5*]N1CC(F)(F)C1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[5*]N1[C@@H]2CC[C@H]1COC2'] | [['[1*]C([6*])=O', '[5*]N1[C@@H]2CC[C@H]1COC2', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])c([14*])n1', ['3', '14']], ['[5*]N1CC(F)(F)C1', '[14*]c1ccc([16*])c([14*])n1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c([14*])n1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8... |
CNc1nc(CNC(=O)Nc2ccc3c(c2)CCCO3)cs1 | {
"ESOL (logS)": -6.0299374,
"LogP": 2.831500000000001,
"Molecular Weight": 318.402,
"QED": 0.8101195448423104
} | C15H18N4O2S | ['[5*]NC', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCCO2'] | [['[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*]NC', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCCO2', ['5', '16']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
Nc1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1Cl | {
"ESOL (logS)": -6.4691782,
"LogP": 0.9228000000000001,
"Molecular Weight": 333.841,
"QED": 0.5971766631768753
} | C13H20ClN3O3S | ['[12*]S(=O)(=O)c1ccc(Cl)c(N)c1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c(N)c1', ['5', '12']]] |
CNC(=O)c1cccc(NC(=O)C(=O)N2C[C@H]3CC=CC[C@H]3C2)c1C | {
"ESOL (logS)": -4.1889118,
"LogP": 1.7177199999999997,
"Molecular Weight": 341.41100000000006,
"QED": 0.6349566891234529
} | C19H23N3O3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N1C[C@H]2CC=CC[C@H]2C1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N1C[C@H]2CC=CC[C@H]2C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', ['6', '16']]] |
CC(CNC(=O)NC(C)C)COCc1ccccc1 | {
"ESOL (logS)": -7.9996348,
"LogP": 2.546900000000001,
"Molecular Weight": 264.36899999999997,
"QED": 0.7948743744153577
} | C15H24N2O2 | ['[4*]CC(C)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC(C)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)Nc1ccc(C(=O)NC(Cc2ccccc2)C2CC2)cc1 | {
"ESOL (logS)": -8.154472600000002,
"LogP": 3.3961000000000023,
"Molecular Weight": 322.4080000000001,
"QED": 0.8561993538921571
} | C20H22N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C[8*]', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])C[8*]', '[16*]c1c... |
CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 | {
"ESOL (logS)": -4.929515400000001,
"LogP": 1.8502,
"Molecular Weight": 349.33700000000016,
"QED": 0.882846290726074
} | C17H17F2N3O3 | ['[5*]N1CC(C)(N)C1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(F)c21', '[6*]C(=O)O', '[15*]C1CC1'] | [['[5*]N1CC(C)(N)C1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(F)c21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(F)c21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(F)c21', '[15*]C1CC1', ['9', '15']]] |
CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 | {
"ESOL (logS)": -4.2468576,
"LogP": 2.2669000000000006,
"Molecular Weight": 273.66299999999995,
"QED": 0.8983996064979316
} | C8H7ClF3NO2S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F'] | [['[5*]NC', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['8', '16']]] |
COc1cc(/C=C2\SC(N)=NC2=O)cc(Cl)c1O | {
"ESOL (logS)": -3.8727048,
"LogP": 1.9832000000000005,
"Molecular Weight": 284.724,
"QED": 0.8113219754670807
} | C11H9ClN2O3S | ['[3*]OC', '[7*]=Cc1cc([16*])c(O)c(Cl)c1', '[7*]=C1SC(N)=NC1=O'] | [['[3*]OC', '[7*]=Cc1cc([16*])c(O)c(Cl)c1', ['3', '16']], ['[7*]=Cc1cc([16*])c(O)c(Cl)c1', '[7*]=C1SC(N)=NC1=O', ['7', '7']]] |
CC(C)(C)OC(=O)N1CCc2onc(-c3ccccc3F)c2C1=O | {
"ESOL (logS)": -4.4613352000000015,
"LogP": 3.414100000000002,
"Molecular Weight": 332.3310000000001,
"QED": 0.7999480125437411
} | C17H17FN2O4 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[10*]N1CCc2onc([14*])c2C1=O', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[10*]N1CCc2onc([14*])c2C1=O', ['1', '10']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[10*]N1CCc2onc([14*])c2C1=O', '[16*]c1ccccc1F', ['14', '16']]] |
FC(F)(F)Oc1ccccc1C(c1nnnn1C1CCCCC1)N1CCN(C/C=C/c2ccccc2)CC1 | {
"ESOL (logS)": -12.026262400000006,
"LogP": 5.4973000000000045,
"Molecular Weight": 526.6070000000004,
"QED": 0.38659677145789323
} | C28H33F3N6O | ['[3*]OC(F)(F)F', '[16*]c1ccccc1[16*]', '[4*]C([8*])[8*]', '[9*]n1nnnc1[14*]', '[15*]C1CCCCC1', '[5*]N1CCN([5*])CC1', '[4*]CC=[7*]', '[7*]=Cc1ccccc1'] | [['[3*]OC(F)(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC=[7*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC=[7*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[4*]C([8*])[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['... |
CCc1nc2n(n1)CCCC2NC(=O)CSc1nnnn1C1CC1 | {
"ESOL (logS)": -6.350642199999999,
"LogP": 0.9052999999999998,
"Molecular Weight": 348.4360000000001,
"QED": 0.7737056997959613
} | C14H20N8OS | ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]NC1CCCn2nc([14*])nc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', ['8', '14']], ['[9*]n1nnnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
NC(=O)c1ccc(NCC(=O)N2CCCC3CCCCC32)cc1 | {
"ESOL (logS)": -5.9241034,
"LogP": 2.3785999999999996,
"Molecular Weight": 315.41700000000003,
"QED": 0.895479260863478
} | C18H25N3O2 | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC2CCCCC21'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC2CCCCC21', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCNC(=O)CNC(=O)Nc1nnc(C(C)(C)C)s1 | {
"ESOL (logS)": -4.730028599999999,
"LogP": 1.0931999999999995,
"Molecular Weight": 285.373,
"QED": 0.7713558709608185
} | C11H19N5O2S | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]C(C)(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
O=C(Cc1ccccc1)Nc1nnc(-c2cc3ccccc3o2)o1 | {
"ESOL (logS)": -6.692104000000001,
"LogP": 3.6640000000000024,
"Molecular Weight": 319.32000000000005,
"QED": 0.6205285985890762
} | C18H13N3O3 | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[14*]c1cc2ccccc2o1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[14*]c1cc2ccccc2o1', ['14', '14']]] |
Cc1cnccc1NC(=O)c1cccc(NC(=O)NC(C)C)c1 | {
"ESOL (logS)": -6.339211200000001,
"LogP": 3.172220000000001,
"Molecular Weight": 312.37300000000005,
"QED": 0.8105605155129665
} | C17H20N4O2 | ['[16*]c1ccncc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccncc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '... |
CC(C)NC(=O)COC(=O)c1ccc2ccccc2n1 | {
"ESOL (logS)": -5.3654908,
"LogP": 1.9161999999999995,
"Molecular Weight": 272.30400000000003,
"QED": 0.8632857898491832
} | C15H16N2O3 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1'] | [['[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(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', ['6', '14']]] |
CCCN(CC1CC1)C(=O)c1ccc2c(c1)NC(=O)C(C)S2 | {
"ESOL (logS)": -7.380685400000002,
"LogP": 3.3815000000000017,
"Molecular Weight": 318.44200000000006,
"QED": 0.9052010277501311
} | C17H22N2O2S | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)C(C)S2'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)C(C)S2', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CCN(CC)CCCC(C)Nc1ccc2c3cc4ccccc4n(C)c-3nc2c1 | {
"ESOL (logS)": -11.463896800000004,
"LogP": 5.753700000000006,
"Molecular Weight": 388.55900000000014,
"QED": 0.4168667021504183
} | C25H32N4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCCC([4*])C', '[5*]N[5*]', '[16*]c1ccc2c3cc4ccccc4n(C)c-3nc2c1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC([4*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c3cc4ccccc4n(C)c-3nc2c1', ['5', '16']]] |
CN(C(=O)Nc1cccnc1)C1CCN(c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -5.944666200000002,
"LogP": 3.3534000000000024,
"Molecular Weight": 328.3910000000001,
"QED": 0.9397982197153572
} | C18H21FN4O | ['[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[5*]N1CCC([15*])CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[5*]N([5*])C', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
CC1(C)CCC[C@@]2(C)[C@H]1C[C@H](O)[C@@]1(C)OC(=O)C[C@H]21 | {
"ESOL (logS)": -3.057964200000001,
"LogP": 2.905400000000001,
"Molecular Weight": 266.381,
"QED": 0.685735272421282
} | C16H26O3 | ['CC1(C)CCC[C@]2(C)[C@H]3CC(=O)O[C@]3(C)[C@@H](O)C[C@@H]12'] | [] |
Nc1nccc(NCCSCc2ccccc2)n1.O=C(O)CCC(=O)O | {
"ESOL (logS)": -9.594551800000001,
"LogP": 2.3399,
"Molecular Weight": 378.4540000000002,
"QED": 0.4841097912825253
} | C17H22N4O4S | ['[14*]c1ccnc(N)n1', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1', 'O=C(O)CCC(=O)O'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ccnc(N)n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC(CC)(CC)NC(=O)Nc1ccc(F)c(C(=O)NC)c1 | {
"ESOL (logS)": -7.931815,
"LogP": 3.2756000000000007,
"Molecular Weight": 309.385,
"QED": 0.7544883685366698
} | C16H24FN3O2 | ['[4*]C(CC)(CC)CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[1*]C([6*])=O', '[5*]NC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C(CC)(CC)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']]] |
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