smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CNC2CCCCC2)cc1.O=C(O)C(=O)O | {
"ESOL (logS)": -9.028908800000002,
"LogP": 1.7334999999999996,
"Molecular Weight": 457.5490000000003,
"QED": 0.4305931692325235
} | C20H31N3O7S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCCC1', 'O=C(O)C(=O)O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '... |
O=C(c1cnc2ccccc2n1)N1CCC(n2cncn2)CC1 | {
"ESOL (logS)": -3.9058570000000006,
"LogP": 1.6985999999999999,
"Molecular Weight": 308.3450000000001,
"QED": 0.7198907394276054
} | C16H16N6O | ['[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', '[5*]N1CCC([15*])CC1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', ['6', '14']], ['[9*]n1cncn1', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
C#CCNC(=O)NCC1(c2ccccc2C)CCOCC1 | {
"ESOL (logS)": -5.5561656,
"LogP": 1.9756199999999997,
"Molecular Weight": 286.37500000000006,
"QED": 0.8315602801126587
} | C17H22N2O2 | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCOCC1', '[16*]c1ccccc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccccc1C', ['15', '16']]] |
N#Cc1ccc(COc2ccc(C[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)NS(=O)(=O)c3ccc(NCCCc4ccccc4)c([N+](=O)[O-])c3)cc2)cc1 | {
"ESOL (logS)": -20.115192200000003,
"LogP": 7.089580000000006,
"Molecular Weight": 767.864,
"QED": 0.05264844224541688
} | C43H37N5O7S | ['[16*]c1ccc(C#N)cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=... |
CCC[C@]1(C)C[C@H](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)c2cc(CC(C)(C)C)ccc2O1 | {
"ESOL (logS)": -13.530603600000003,
"LogP": 5.6337000000000055,
"Molecular Weight": 516.6730000000002,
"QED": 0.38264008893844
} | C30H42F2N2O3 | ['[8*]CCC', '[5*]N[C@H]1C[C@]([13*])(C)Oc2ccc([16*])cc21', '[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1cc(F)cc(F)c1', '[5*]N[5*]', '[1*]C(C)=O', '[8*]CC(C)(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[C@H]1C[C@]([13*])(C)Oc2ccc([16*])cc21', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CCC', '[5*]N[C@H]1C[C@]([13*])(C)Oc2ccc([16*])cc21', ['8', '13']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1cc(... |
CC(C)[C@H]1C[NH+]([C@@H](C)c2nc(-c3ccccc3)no2)CCS1 | {
"ESOL (logS)": -5.990446200000001,
"LogP": 2.453900000000001,
"Molecular Weight": 318.4660000000001,
"QED": 0.94027864027872
} | C17H24N3OS+ | ['[8*]C(C)C', '[5*][NH+]1CCS[C@@H]([13*])C1', '[4*][C@H]([8*])C', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[4*][C@H]([8*])C', '[5*][NH+]1CCS[C@@H]([13*])C1', ['4', '5']], ['[8*]C(C)C', '[5*][NH+]1CCS[C@@H]([13*])C1', ['8', '13']], ['[4*][C@H]([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CCCCN(C(=O)C[NH+]1CCC[C@H]2CCCC[C@@H]21)[C@@H]1CCS(=O)(=O)C1 | {
"ESOL (logS)": -6.9747264000000015,
"LogP": 1.0397000000000018,
"Molecular Weight": 371.56700000000006,
"QED": 0.7589444558468765
} | C19H35N2O3S+ | ['[4*]CCCC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*][NH+]1CCC[C@H]2CCCC[C@@H]21', '[15*][C@@H]1CCS(=O)(=O)C1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*][NH+]1CCC[C@H]2CCCC[C@@H]21', ['4', '5']], ['[5*]N([5*])[5*]', '[15*][C@@H]1CCS(=O)(=O)C1', ['5', '15']]] |
CC(C)(C)CC(=O)NCCNC(=O)c1ccco1 | {
"ESOL (logS)": -5.7582808,
"LogP": 1.5617999999999994,
"Molecular Weight": 252.314,
"QED": 0.7811629670773145
} | C13H20N2O3 | ['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
COCC1CCN(C(=O)c2ccc(C)cc2F)C1 | {
"ESOL (logS)": -4.8989168,
"LogP": 2.2426200000000005,
"Molecular Weight": 251.301,
"QED": 0.8242299088116758
} | C14H18FNO2 | ['[3*]OC', '[4*]C[8*]', '[5*]N1CCC([15*])C1', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1F'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1F', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['8', '15']]] |
CC(=O)Nc1ccc(CN2CCN(C(=O)C3CCCCC3)CC2)cc1 | {
"ESOL (logS)": -6.473305200000002,
"LogP": 2.8695000000000013,
"Molecular Weight": 343.4710000000001,
"QED": 0.9145039473684138
} | C20H29N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCS(=O)(=O)NCCCN1CC[NH+](C)C[C@@H]1c1ccccc1 | {
"ESOL (logS)": -6.6432752000000015,
"LogP": -0.11259999999999737,
"Molecular Weight": 326.486,
"QED": 0.6875384684684562
} | C16H28N3O2S+ | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CC[NH+](C)C[C@@H]1[13*]', '[16*]c1ccccc1'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CC[NH+](C)C[C@@H]1[13*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N1CC[NH+](C)C[C@@H]1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
C[C@H](O)CN(C)C | {
"ESOL (logS)": -1.716767,
"LogP": -0.07119999999999993,
"Molecular Weight": 103.16499999999999,
"QED": 0.5285024805009684
} | C5H13NO | ['[4*]C[C@H](C)O', '[5*]N(C)C'] | [['[4*]C[C@H](C)O', '[5*]N(C)C', ['4', '5']]] |
CCOc1cc(F)ccc1NC(=O)c1ccc(NC(C)=O)cc1 | {
"ESOL (logS)": -7.335371400000001,
"LogP": 3.435100000000001,
"Molecular Weight": 316.33200000000005,
"QED": 0.8877388927929518
} | C17H17FN2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1... |
O=C(NCc1ccccc1OC(F)(F)F)N1CCC(Oc2ncccn2)CC1 | {
"ESOL (logS)": -7.572253800000003,
"LogP": 3.1282000000000023,
"Molecular Weight": 396.36900000000014,
"QED": 0.8404700117879303
} | C18H19F3N4O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)(F)F', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[14*]c1ncccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncccn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]OC(F)(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16... |
Cc1cc(C(C)C(=O)Nc2ccc(NC(=O)NC(C)C)cc2)c(C)o1 | {
"ESOL (logS)": -7.899427600000002,
"LogP": 4.168540000000003,
"Molecular Weight": 343.42700000000013,
"QED": 0.7617296169425054
} | C19H25N3O3 | ['[16*]c1cc(C)oc1C', '[1*]C(=O)C([8*])C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)C([8*])C', '[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*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C([8*])C', '[16*]c1cc(C)oc1C... |
CC1(CNC(=O)NCC2(O)CCOC2)Cc2ccccc2C1 | {
"ESOL (logS)": -5.073741,
"LogP": 1.2420999999999995,
"Molecular Weight": 304.39000000000004,
"QED": 0.7836796575288918
} | C17H24N2O3 | ['[15*]C1(C)Cc2ccccc2C1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1(O)CCOC1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1(C)Cc2ccccc2C1', ['8', '15']], ['[4*]C[8*]', '[15*]C1(O)CCOC1', ['8', '15']]] |
O=C1CCN(C(=O)C2CC3C=CC2C3)CCN1Cc1ccccc1 | {
"ESOL (logS)": -5.4890398000000005,
"LogP": 2.4597000000000007,
"Molecular Weight": 324.424,
"QED": 0.8015182531066598
} | C20H24N2O2 | ['[5*]N1CCC(=O)N([10*])CC1', '[1*]C([6*])=O', '[15*]C1CC2C=CC1C2', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC(=O)N([10*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC2C=CC1C2', ['6', '15']], ['[8*]C[8*]', '[5*]N1CCC(=O)N([10*])CC1', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NCc1cnc(-c2ccccc2)nc1 | {
"ESOL (logS)": -3.213875,
"LogP": 1.6022999999999998,
"Molecular Weight": 185.23,
"QED": 0.7727526367195585
} | C11H11N3 | ['[8*]CN', '[14*]c1ncc([16*])cn1', '[16*]c1ccccc1'] | [['[8*]CN', '[14*]c1ncc([16*])cn1', ['8', '16']], ['[14*]c1ncc([16*])cn1', '[16*]c1ccccc1', ['14', '16']]] |
NC(=O)C1CN(CC(=O)NCC2(c3ccccc3)CCCC2)CCO1 | {
"ESOL (logS)": -6.530187600000001,
"LogP": 0.8007000000000004,
"Molecular Weight": 345.44300000000027,
"QED": 0.7986768732991967
} | C19H27N3O3 | ['[6*]C(N)=O', '[5*]N1CCOC([13*])C1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCCC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCOC([13*])C1', ['6', '13']], ['[4*]C[8*]', '[15*]C1([15*])CCCC1', ['8', '15']], ['[15*]C1([15*])CCCC1', '[16*]c1ccccc1', ['15', '16']]] |
CN(C)C(=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2F)CC1 | {
"ESOL (logS)": -5.264567400000001,
"LogP": 1.9679999999999995,
"Molecular Weight": 348.8270000000001,
"QED": 0.8387622073982884
} | C14H18ClFN2O3S | ['[5*]N(C)C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccc(Cl)c1F'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccc(Cl)c1F', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
Oc1ccc([C@H]2c3c(O)cc(O)cc3[C@@H]3c4c(cc(O)cc4[C@@H]2[C@H]2c4cc(O)cc5c4[C@@H](c4cc(O)cc(O)c4[C@@H]2c2ccc(O)cc2)[C@H](c2ccc(O)cc2)O5)O[C@H]3c2ccc(O)cc2)cc1 | {
"ESOL (logS)": -14.28331399999999,
"LogP": 10.432199999999979,
"Molecular Weight": 906.9400000000004,
"QED": 0.0779659506196107
} | C56H42O12 | ['[13*][C@@H]1Oc2cc(O)cc3c2[C@H]1c1cc(O)cc(O)c1[C@H](c1ccc(O)cc1)[C@H]3[C@H]1c2cc(O)cc3c2[C@@H](c2cc(O)cc(O)c2[C@@H]1c1ccc(O)cc1)[C@H]([13*])O3', '[16*]c1ccc(O)cc1', '[16*]c1ccc(O)cc1'] | [['[13*][C@@H]1Oc2cc(O)cc3c2[C@H]1c1cc(O)cc(O)c1[C@H](c1ccc(O)cc1)[C@H]3[C@H]1c2cc(O)cc3c2[C@@H](c2cc(O)cc(O)c2[C@@H]1c1ccc(O)cc1)[C@H]([13*])O3', '[16*]c1ccc(O)cc1', ['13', '16']], ['[13*][C@@H]1Oc2cc(O)cc3c2[C@H]1c1cc(O)cc(O)c1[C@H](c1ccc(O)cc1)[C@H]3[C@H]1c2cc(O)cc3c2[C@@H](c2cc(O)cc(O)c2[C@@H]1c1ccc(O)cc1)[C@H]([13... |
CC(C)c1ccc(Oc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1 | {
"ESOL (logS)": -7.507920200000004,
"LogP": 5.375580000000006,
"Molecular Weight": 364.4040000000001,
"QED": 0.6270316691600426
} | C24H16N2O2 | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc2c3c(cccc13)C1=NC(=O)C(C#N)=C12'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c3c(cccc13)C1=NC(=O)C(C#N)=C12', ['3', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(NCC1COc2ccccc2O1)c1cccc(F)c1 | {
"ESOL (logS)": -5.086363,
"LogP": 2.3955,
"Molecular Weight": 287.29,
"QED": 0.9426495836437997
} | C16H14FNO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1COc2ccccc2O1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[4*]C[8*]', '[13*]C1COc2ccccc2O1', ['8', '13']]] |
COc1ccc(C(=O)CSc2nc(-c3ccco3)nc3c2c(=O)n(C)c(=O)n3C)cc1 | {
"ESOL (logS)": -7.769087000000001,
"LogP": 2.2708000000000004,
"Molecular Weight": 438.4650000000002,
"QED": 0.2562110938997931
} | C21H18N4O5S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1nc([14*])c2c(=O)n(C)c(=O)n(C)c2n1', '[14*]c1ccco1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nc([14*])c2c(=O)n(C)c(=O)n(C)c2n1', ['11', '14']], ['[14*]c1nc([14*])c2c(=O)n(C)c(=O)n(C)c2n1', '[14*]c1ccco1', ['14', '14']]] |
Cc1ncncc1C(=O)N1CCN(C)C(=O)C1C(C)C | {
"ESOL (logS)": -3.2253146,
"LogP": 0.7238199999999995,
"Molecular Weight": 276.34,
"QED": 0.7981932101555145
} | C14H20N4O2 | ['[16*]c1cncnc1C', '[1*]C([6*])=O', '[5*]N1CCN(C)C(=O)C1[13*]', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)C(=O)C1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cncnc1C', ['6', '16']], ['[8*]C(C)C', '[5*]N1CCN(C)C(=O)C1[13*]', ['8', '13']]] |
C=C(c1ccc2c(c1)Cc1ccccc1-2)C1COC2(CCCC2)OO1 | {
"ESOL (logS)": -6.275002000000002,
"LogP": 4.888300000000004,
"Molecular Weight": 334.4150000000002,
"QED": 0.6246825807647949
} | C22H22O3 | ['C=C(c1ccc2c(c1)Cc1ccccc1-2)C1COC2(CCCC2)OO1'] | [] |
N=C(N)NCc1ccc(I)c(I)c1 | {
"ESOL (logS)": -4.7258199,
"LogP": 1.87887,
"Molecular Weight": 400.989,
"QED": 0.40298365264112757
} | C8H9I2N3 | ['[5*]NC(=N)N', '[4*]C[8*]', '[16*]c1ccc(I)c(I)c1'] | [['[4*]C[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(I)c(I)c1', ['8', '16']]] |
CC1CC(C)(C)N(C(=O)CSc2ccc(-c3ccc(F)cc3)nn2)c2ccccc21 | {
"ESOL (logS)": -8.736648200000005,
"LogP": 5.693800000000006,
"Molecular Weight": 421.5410000000001,
"QED": 0.5075556050480733
} | C24H24FN3OS | ['[5*]N1c2ccccc2C(C)CC1(C)C', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ccc([14*])nn1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2C(C)CC1(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ccc([14*])nn1', ['11', '14']], ['[14*]c1ccc([14*])nn1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)CCCNC(=O)OC(C)(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C | {
"ESOL (logS)": -19.519319200000005,
"LogP": 5.591500000000009,
"Molecular Weight": 1039.141,
"QED": 0.06253115682891798
} | C56H66N2O17 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1C(=O)[C@@]2(C)[C@H]([C@H]([15*])[C@]3(O)C[C@H]([15*])C(C)=C1C3(C)C)[C@]1([15*])CO[C@@H]1C[C@@H]2[15*]', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](O)[C@@H]([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '... |
C#CCN(Cc1ccco1)C(=O)c1cc(CCC)n[nH]1 | {
"ESOL (logS)": -7.1035879999999985,
"LogP": 2.2308,
"Molecular Weight": 271.3199999999999,
"QED": 0.8194478865685424
} | C15H17N3O2 | ['[4*]CC#C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[8*]CCC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[8*]CCC', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
Cc1csc(N2CCN(CCC(=O)N3CCCCC3)CC2)n1 | {
"ESOL (logS)": -5.714319200000001,
"LogP": 1.97612,
"Molecular Weight": 322.4780000000001,
"QED": 0.8496619789929133
} | C16H26N4OS | ['[14*]c1nc(C)cs1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC[4*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc(C)cs1', ['5', '14']]] |
Cc1cc(C)n(NC(=O)Cc2cc(=O)oc3cc(C)ccc23)c(=O)c1 | {
"ESOL (logS)": -5.1432894000000005,
"LogP": 2.19276,
"Molecular Weight": 338.36300000000006,
"QED": 0.7424000267601505
} | C19H18N2O4 | ['[8*]CC(=O)Nn1c(C)cc(C)cc1=O', '[16*]c1cc(=O)oc2cc(C)ccc12'] | [['[8*]CC(=O)Nn1c(C)cc(C)cc1=O', '[16*]c1cc(=O)oc2cc(C)ccc12', ['8', '16']]] |
Cc1cn2c(=O)c(C(=O)NC[C@@H]3CCO[C@H]3C(C)C)cnc2s1 | {
"ESOL (logS)": -5.5865114,
"LogP": 1.8553199999999996,
"Molecular Weight": 335.42900000000003,
"QED": 0.9254582033501484
} | C16H21N3O3S | ['[16*]c1cnc2sc(C)cn2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1OCC[C@H]1[15*]', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2sc(C)cn2c1=O', ['6', '16']], ['[8*]C(C)C', '[13*][C@@H]1OCC[C@H]1[15*]', ['8', '13']], ['[4*]C[8*]', '[13*][C@@H]1OCC[C@H]1[15*]', ['8', '15']]] |
COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(=S)N(C)C)C2)cc(OC)c1OC | {
"ESOL (logS)": -11.866337600000001,
"LogP": 2.5681000000000003,
"Molecular Weight": 591.6830000000002,
"QED": 0.38059751962617494
} | C28H37N3O9S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCN([5*])C([13*])C1', '[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[4*]C[8*]', '[3*]OC(=S)N(C)C', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])C([13*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])C([13*])C1', ['1', '5']], ['[3*]OC(=S)N(C)C', '[4*]C[8*]', ['3', '4']], ['[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*]... |
CNC(=O)C1CCCCN1C(=O)CCCOCc1ccccc1 | {
"ESOL (logS)": -8.059800399999999,
"LogP": 2.1104999999999987,
"Molecular Weight": 318.4169999999999,
"QED": 0.7834524419056088
} | C18H26N2O3 | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[1*]C(=O)CCC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cn1cncc1C(=O)Nc1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1 | {
"ESOL (logS)": -7.9194910000000025,
"LogP": 4.882700000000003,
"Molecular Weight": 393.4500000000001,
"QED": 0.4567596786506203
} | C24H19N5O | ['[14*]c1cncn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[16*]c1cccc([16*])c1', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cncn1C', ['6', '14']], ['[14*]c1nc2ccccc2[nH]1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cccc([16*])c1', ['16', '16']]] |
CCCCCNC(=O)c1nnn(-c2cccc(C(F)(F)F)c2)c1N | {
"ESOL (logS)": -7.690918399999999,
"LogP": 2.7883000000000004,
"Molecular Weight": 341.33700000000005,
"QED": 0.7912745254350344
} | C15H18F3N5O | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nnc([14*])c1N', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1N', ['6', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1nnc([14*])c1N', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CC1(C)NC(=O)N(CCc2nnn[nH]2)C1=O | {
"ESOL (logS)": -2.4039268,
"LogP": -0.9274,
"Molecular Weight": 224.22400000000002,
"QED": 0.6455279467286996
} | C8H12N6O2 | ['[10*]N1C(=O)NC(C)(C)C1=O', '[8*]CC[8*]', '[14*]c1nnn[nH]1'] | [['[8*]CC[8*]', '[10*]N1C(=O)NC(C)(C)C1=O', ['8', '10']], ['[8*]CC[8*]', '[14*]c1nnn[nH]1', ['8', '14']]] |
CC(=O)C(C)n1nc(CO)cc1-c1c(C)cc(C)cc1C | {
"ESOL (logS)": -6.209650800000001,
"LogP": 3.1176600000000017,
"Molecular Weight": 286.37500000000006,
"QED": 0.9391948098990474
} | C17H22N2O2 | ['[8*]C(C)C(C)=O', '[9*]n1nc([14*])cc1[14*]', '[8*]CO', '[16*]c1c(C)cc(C)cc1C'] | [['[8*]C(C)C(C)=O', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[8*]CO', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1c(C)cc(C)cc1C', ['14', '16']]] |
Cc1nn(-c2ccccc2)c2ncc(C(=O)N(C)c3ccccc3)cc12 | {
"ESOL (logS)": -6.442370000000002,
"LogP": 4.005520000000003,
"Molecular Weight": 342.402,
"QED": 0.5652325420487815
} | C21H18N4O | ['[9*]n1nc(C)c2cc([16*])cnc21', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc(C)c2cc([16*])cnc21', ['6', '16']], ['[9*]n1nc(C)c2cc([16*])cnc21', '[16*]c1ccccc1', ['9', '16']]] |
CCN(CC(C)C)C(=O)Nc1ccccc1OC | {
"ESOL (logS)": -6.913270400000002,
"LogP": 3.205000000000002,
"Molecular Weight": 250.342,
"QED": 0.8715004998854521
} | C14H22N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
CCNC(=O)CN1CCN(C(=O)c2ccc(COC)o2)CC1 | {
"ESOL (logS)": -6.0036062,
"LogP": 0.31990000000000096,
"Molecular Weight": 309.3660000000001,
"QED": 0.8189494440360303
} | C15H23N3O4 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', [... |
CCC(C)(C)C(=O)N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)C(=O)O | {
"ESOL (logS)": -14.459193800000003,
"LogP": 2.4116000000000026,
"Molecular Weight": 569.6590000000002,
"QED": 0.2679606090864504
} | C29H39N5O7 | ['[1*]C(=O)C(C)(C)CC', '[5*]N[5*]', '[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccccn1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)(C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1C[C@H]([1... |
Cc1ccc2[nH]nc(C(=O)Nc3ccn(C)n3)c2c1 | {
"ESOL (logS)": -3.6767277999999997,
"LogP": 1.8571199999999997,
"Molecular Weight": 255.28100000000003,
"QED": 0.7334602989558483
} | C13H13N5O | ['[14*]c1n[nH]c2ccc(C)cc12', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccn(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccn(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccc(C)cc12', ['6', '14']]] |
CN1CCCC(Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)c3cnn(C)c3)c2)C1 | {
"ESOL (logS)": -10.823067600000002,
"LogP": 2.983500000000001,
"Molecular Weight": 468.6230000000003,
"QED": 0.48882556479646383
} | C25H32N4O3S | ['[15*]C1([15*])CCCN(C)C1', '[8*]C[8*]', '[16*]c1ccccc1', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cnn(C)c1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnn(C)c1', ['5', '12']], ['[8*]C[8*]', '[15*]C1([15*])CCCN(C)C1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[15*]C1([15*])CCCN(C)C1', '... |
O=C(COc1nc2sccc2c(=O)n1C1CC1)c1ccccc1 | {
"ESOL (logS)": -7.091935400000001,
"LogP": 3.0546000000000015,
"Molecular Weight": 326.377,
"QED": 0.676167742079976
} | C17H14N2O3S | ['[4*]CC([6*])=O', '[3*]O[3*]', '[9*]n1c([14*])nc2sccc2c1=O', '[15*]C1CC1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[9*]n1c([14*])nc2sccc2c1=O', ['3', '14']], ['[4*]CC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[9*]n1c([14*])nc2sccc2c1=O', '[15*]C1CC1', ['9', '15']]] |
Cc1oncc1C(=O)Nc1ccc(NC(=O)C(C)C)cc1 | {
"ESOL (logS)": -5.9681644,
"LogP": 2.8298200000000007,
"Molecular Weight": 287.319,
"QED": 0.9052050100839059
} | C15H17N3O3 | ['[16*]c1cnoc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnoc1C', ['6', '16']]] |
Cc1ccc2ncccc2c1NS(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -5.752608,
"LogP": 3.3440200000000013,
"Molecular Weight": 298.367,
"QED": 0.8064339888988321
} | C16H14N2O2S | ['[16*]c1c(C)ccc2ncccc12', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1c(C)ccc2ncccc12', ['5', '16']]] |
CCCCOC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C | {
"ESOL (logS)": -10.752325800000005,
"LogP": 5.217600000000006,
"Molecular Weight": 447.6190000000003,
"QED": 0.46714053383875553
} | C29H37NO3 | ['[4*]CCCC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CC1([15*])[15*]', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[4*]C[8*]', '[5*]N1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1([15*])[15*]', ['6', '15']], ['[4*]C[8*]', '[15*]C1CC1([15*])[15*]', ['8', '15']], ['[15*]C1CC1([15*])[15*]', '[16*]c1ccccc1', ['15'... |
Cc1occc1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C | {
"ESOL (logS)": -8.0190558,
"LogP": 2.6484200000000007,
"Molecular Weight": 408.4760000000002,
"QED": 0.7890930681775907
} | C19H24N2O6S | ['[16*]c1ccoc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CCOCC1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc... |
CC(=O)N(C1=NN(C(C)=O)C(c2cn(-c3ccc(S(=O)(=O)/N=C/N(C)C)cc3)nc2-c2ccccc2)S1)c1ccc(C)cc1 | {
"ESOL (logS)": -11.574483200000003,
"LogP": 5.044320000000005,
"Molecular Weight": 629.7680000000001,
"QED": 0.2074064803711286
} | C31H31N7O4S2 | ['[1*]C(C)=O', '[5*]N([5*])C1=NN(C(C)=O)C([13*])S1', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc(S(=O)(=O)/N=C/N(C)C)cc1', '[16*]c1ccccc1', '[16*]c1ccc(C)cc1'] | [['[1*]C(C)=O', '[5*]N([5*])C1=NN(C(C)=O)C([13*])S1', ['1', '5']], ['[5*]N([5*])C1=NN(C(C)=O)C([13*])S1', '[16*]c1ccc(C)cc1', ['5', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc(S(=O)(=O)/N=C/N(C)C)cc1', ['9', '16']], ['[5*]N([5*])C1=NN(C(C)=O)C([13*])S1', '[9*]n1cc([16*])c([14*])n1', ['13', '16']], ['[9*]n1cc([16*... |
Cc1nc(N2CCN(CC(C)(C)C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12 | {
"ESOL (logS)": -9.816222200000004,
"LogP": 4.777220000000004,
"Molecular Weight": 482.0280000000002,
"QED": 0.54613719509685
} | C26H32ClN5O2 | ['[14*]c1nc(C)c2cc([16*])ccc2n1', '[5*]N1CCN([5*])CC1', '[4*]CC(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[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(Cl)cc1', ['3', '16']], ['[4*]CC(C)(C)C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc(C)c2cc([16*])ccc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc(C)c2cc([16*])ccc2n1', ['5', '16'... |
CN(CCc1ccc(F)cc1)C(=O)c1csc(-c2ncccn2)n1 | {
"ESOL (logS)": -7.256830800000001,
"LogP": 3.0539000000000014,
"Molecular Weight": 342.39900000000006,
"QED": 0.7149610193913322
} | C17H15FN4OS | ['[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccc(F)cc1', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[14*]c1ncccn1', ['14', '14']]] |
CCNC(=O)Nc1cccc(NC(=O)C(CC)CC)c1 | {
"ESOL (logS)": -7.6873826,
"LogP": 3.202700000000002,
"Molecular Weight": 277.368,
"QED": 0.7469412630334096
} | C15H23N3O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C(CC)CC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(CC)CC', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]] |
Cc1cc(C#N)ccc1COC(=O)c1cccnc1OCC(F)F | {
"ESOL (logS)": -8.0657352,
"LogP": 3.2626000000000017,
"Molecular Weight": 332.30600000000004,
"QED": 0.7593043579765109
} | C17H14F2N2O3 | ['[16*]c1ccc(C#N)cc1C', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1C', ['8', '16']]] |
Cc1cc(N2C(=O)c3cc(-c4ccn(C)c(=O)c4)n(C4CC4)c3C2c2ccc(Cl)cc2)cn(C)c1=O | {
"ESOL (logS)": -8.407495800000003,
"LogP": 4.599020000000004,
"Molecular Weight": 500.9860000000003,
"QED": 0.41103283351048653
} | C28H25ClN4O3 | ['[16*]c1cc(C)c(=O)n(C)c1', '[9*]n1c([14*])cc2c1C(c1ccc(Cl)cc1)N([10*])C2=O', '[16*]c1ccn(C)c(=O)c1', '[15*]C1CC1'] | [['[9*]n1c([14*])cc2c1C(c1ccc(Cl)cc1)N([10*])C2=O', '[15*]C1CC1', ['9', '15']], ['[9*]n1c([14*])cc2c1C(c1ccc(Cl)cc1)N([10*])C2=O', '[16*]c1cc(C)c(=O)n(C)c1', ['10', '16']], ['[9*]n1c([14*])cc2c1C(c1ccc(Cl)cc1)N([10*])C2=O', '[16*]c1ccn(C)c(=O)c1', ['14', '16']]] |
O=c1c(Oc2ccc(OC(F)(F)F)cc2)c(Cl)cnn1C1c2ccccc2-c2ccccc21 | {
"ESOL (logS)": -9.298761800000005,
"LogP": 6.205700000000005,
"Molecular Weight": 470.8340000000001,
"QED": 0.3133834803021686
} | C24H14ClF3N2O3 | ['[16*]c1c(Cl)cnn(C2c3ccccc3-c3ccccc32)c1=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[3*]O[3*]', '[16*]c1c(Cl)cnn(C2c3ccccc3-c3ccccc32)c1=O', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']]] |
COC(=O)/C(C#N)=C/c1c(Oc2cc(C)cc(C)c2)nc2c(C)cccn2c1=O | {
"ESOL (logS)": -6.9523334000000006,
"LogP": 3.492040000000002,
"Molecular Weight": 389.4110000000001,
"QED": 0.38514717429815637
} | C22H19N3O4 | ['[3*]OC', '[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1c([14*])nc2c(C)cccn2c1=O', '[3*]O[3*]', '[16*]c1cc(C)cc(C)c1'] | [['[1*]C(=O)C(=[7*])C#N', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[7*]=Cc1c([14*])nc2c(C)cccn2c1=O', ['3', '14']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1c([14*])nc2c(C)cccn2c1=O', ['7', '7']]] |
CC(C)[C@H](N1C(=O)[C@@H](CC(=O)O)C[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)S(=O)(=O)C(C)C | {
"ESOL (logS)": -12.527639800000003,
"LogP": 5.946800000000007,
"Molecular Weight": 540.509,
"QED": 0.4471430235622784
} | C26H31Cl2NO5S | ['[8*][C@@H](C(C)C)S(=O)(=O)C(C)C', '[10*]N1C(=O)[C@@H]([15*])C[C@@H]([15*])[C@H]1[13*]', '[8*]CC(=O)O', '[16*]c1cccc(Cl)c1', '[16*]c1ccc(Cl)cc1'] | [['[8*][C@@H](C(C)C)S(=O)(=O)C(C)C', '[10*]N1C(=O)[C@@H]([15*])C[C@@H]([15*])[C@H]1[13*]', ['8', '10']], ['[8*]CC(=O)O', '[10*]N1C(=O)[C@@H]([15*])C[C@@H]([15*])[C@H]1[13*]', ['8', '15']], ['[10*]N1C(=O)[C@@H]([15*])C[C@@H]([15*])[C@H]1[13*]', '[16*]c1ccc(Cl)cc1', ['13', '16']], ['[10*]N1C(=O)[C@@H]([15*])C[C@@H]([15*]... |
Cc1cc(N)cc2sc(NC(=O)c3ccc(N)cc3)nc12 | {
"ESOL (logS)": -4.5453948,
"LogP": 3.021420000000001,
"Molecular Weight": 298.37100000000004,
"QED": 0.633792951407636
} | C15H14N4OS | ['[14*]c1nc2c(C)cc(N)cc2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(C)cc(N)cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(N)cc1', ['6', '16']]] |
CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(O)cnc32)CC1 | {
"ESOL (logS)": -4.3724988000000025,
"LogP": 3.983400000000003,
"Molecular Weight": 368.86400000000015,
"QED": 0.7647027357685515
} | C21H21ClN2O2 | ['[1*]C(C)=O', '[5*]N1CCC(=[7*])CC1', '[7*]=C1c2ccc(Cl)cc2CCc2cc(O)cnc21'] | [['[1*]C(C)=O', '[5*]N1CCC(=[7*])CC1', ['1', '5']], ['[5*]N1CCC(=[7*])CC1', '[7*]=C1c2ccc(Cl)cc2CCc2cc(O)cnc21', ['7', '7']]] |
c1ccc(-c2sc(-c3ccccc3)c3c2C(c2ccccc2)c2c(-c4ccccc4)sc(-c4ccccc4)c2C3c2ccccc2)cc1 | {
"ESOL (logS)": -16.456537199999985,
"LogP": 13.151399999999978,
"Molecular Weight": 648.8960000000002,
"QED": 0.16828710334233946
} | C46H32S2 | ['[16*]c1ccccc1', '[14*]c1sc([14*])c2c1C(c1ccccc1)c1c([14*])sc([14*])c1C2c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[14*]c1sc([14*])c2c1C(c1ccccc1)c1c([14*])sc([14*])c1C2c1ccccc1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1sc([14*])c2c1C(c1ccccc1)c1c([14*])sc([14*])c1C2c1ccccc1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1sc([14*])c2c1C(c1ccccc1)c1c([14*])sc([14*])c1C2c1ccccc1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1sc([14*])c2c1... |
CN(CC(=O)Nc1ccccc1Cl)C(=O)CCc1nc(O)c2ccccc2n1 | {
"ESOL (logS)": -8.192525,
"LogP": 3.0185000000000013,
"Molecular Weight": 398.8500000000001,
"QED": 0.6650331947876945
} | C20H19ClN4O3 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1Cl', '[1*]C(=O)CC[8*]', '[14*]c1nc(O)c2ccccc2n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1nc(O)c2ccccc2n1', ['8', '14']]] |
Cc1cc(NS(=O)(=O)c2cccc(Br)c2)ccc1N | {
"ESOL (logS)": -5.824153600000001,
"LogP": 3.1405200000000004,
"Molecular Weight": 341.2300000000001,
"QED": 0.8427257386769976
} | C13H13BrN2O2S | ['[16*]c1ccc(N)c(C)c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(Br)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(Br)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(N)c(C)c1', ['5', '16']]] |
Cc1nc(CNC(=O)Nc2cc(F)cc(Cl)c2)c(C)s1 | {
"ESOL (logS)": -6.116175200000001,
"LogP": 3.8741400000000015,
"Molecular Weight": 313.785,
"QED": 0.9033407627652661
} | C13H13ClFN3OS | ['[14*]c1nc(C)sc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(F)cc(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(F)cc(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc(C)sc1C', ['8', '14']]] |
Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1C | {
"ESOL (logS)": -8.7722552,
"LogP": 2.28144,
"Molecular Weight": 458.54000000000013,
"QED": 0.5010528383101417
} | C22H26N4O5S | ['[16*]c1cccc(C)c1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*][C@@H]1CCCO1', '[12*]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[4*]C[8*]', '[13*][C@@H]1CCCO1', ['8', '13']]] |
O=C1c2ccccc2C(=O)N1CCCc1ccccc1 | {
"ESOL (logS)": -6.1496364,
"LogP": 2.9154000000000018,
"Molecular Weight": 265.31199999999995,
"QED": 0.7970329557240577
} | C17H15NO2 | ['[10*]N1C(=O)c2ccccc2C1=O', '[8*]CCC[8*]', '[16*]c1ccccc1'] | [['[8*]CCC[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']], ['[8*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CSCCC(NC(=O)COc1ccccc1)C(=O)NCC1COc2ccccc2O1 | {
"ESOL (logS)": -10.804746200000002,
"LogP": 2.2595,
"Molecular Weight": 430.5260000000002,
"QED": 0.6014796222271498
} | C22H26N2O5S | ['[11*]SC', '[1*]C(=O)C([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1COc2ccccc2O1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)C([4*])CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])CC[4*]', '[11*]SC', ... |
CCC(C)C(=O)Cn1cnc2c(cnn2-c2ccccc2C)c1=O | {
"ESOL (logS)": -6.733847400000001,
"LogP": 2.505820000000001,
"Molecular Weight": 324.38400000000007,
"QED": 0.7228722344918496
} | C18H20N4O2 | ['[8*]CC(=O)C(C)CC', '[9*]n1cnc2c(cnn2[9*])c1=O', '[16*]c1ccccc1C'] | [['[8*]CC(=O)C(C)CC', '[9*]n1cnc2c(cnn2[9*])c1=O', ['8', '9']], ['[9*]n1cnc2c(cnn2[9*])c1=O', '[16*]c1ccccc1C', ['9', '16']]] |
Cc1ccccc1-n1ncc2c(O)nc(SCC(N)=O)nc21 | {
"ESOL (logS)": -5.0475791999999995,
"LogP": 1.4069199999999995,
"Molecular Weight": 315.3580000000001,
"QED": 0.5565938036300931
} | C14H13N5O2S | ['[16*]c1ccccc1C', '[9*]n1ncc2c(O)nc([14*])nc21', '[11*]S[11*]', '[4*]CC(N)=O'] | [['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[9*]n1ncc2c(O)nc([14*])nc21', '[16*]c1ccccc1C', ['9', '16']], ['[11*]S[11*]', '[9*]n1ncc2c(O)nc([14*])nc21', ['11', '14']]] |
CC(=O)N(CCc1ccccc1)CC(=O)Nc1ccc(CC#N)cc1 | {
"ESOL (logS)": -8.588422800000002,
"LogP": 2.7823800000000007,
"Molecular Weight": 335.4070000000001,
"QED": 0.845389768427047
} | C20H21N3O2 | ['[1*]C(C)=O', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]CC#N'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]CC#N', '[16*]c1ccc([16*])... |
COc1ccc(Cl)cc1NC(=O)c1c(C)n[nH]c1N | {
"ESOL (logS)": -4.7336436,
"LogP": 2.2146199999999996,
"Molecular Weight": 280.71500000000003,
"QED": 0.8034685270482754
} | C12H13ClN4O2 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(C)n[nH]c1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)n[nH]c1N', ['6', '16']]] |
CCCC(C)C(=O)Nc1ccc(OC)c(S(N)(=O)=O)c1 | {
"ESOL (logS)": -6.8282549999999995,
"LogP": 1.7172999999999998,
"Molecular Weight": 300.38000000000005,
"QED": 0.8352263840831484
} | C13H20N2O4S | ['[1*]C(=O)C(C)CCC', '[5*]N[5*]', '[16*]c1ccc([16*])c(S(N)(=O)=O)c1', '[3*]OC'] | [['[1*]C(=O)C(C)CCC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(S(N)(=O)=O)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(S(N)(=O)=O)c1', ['5', '16']]] |
COCc1nnc(NC(=O)c2ccc(F)cc2)s1 | {
"ESOL (logS)": -5.368984,
"LogP": 2.0759,
"Molecular Weight": 267.285,
"QED": 0.9207233156306524
} | C11H10FN3O2S | ['[3*]OC', '[4*]C[8*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '14']]] |
Cc1noc(C)c1Cn1nnc(CO)c1CCC1CCCCC1 | {
"ESOL (logS)": -7.642167400000002,
"LogP": 2.936440000000001,
"Molecular Weight": 318.42100000000016,
"QED": 0.8858301764313958
} | C17H26N4O2 | ['[16*]c1c(C)noc1C', '[8*]C[8*]', '[9*]n1nnc([14*])c1[14*]', '[8*]CO', '[8*]CC[8*]', '[15*]C1CCCCC1'] | [['[8*]C[8*]', '[9*]n1nnc([14*])c1[14*]', ['8', '9']], ['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[8*]CC[8*]', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[8*]CC[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
COc1c(O)c(OC)c(C(=O)[C@@H]2CC=C(CCC=C(C)C)C[C@H]2c2ccccc2)c(O)c1OC | {
"ESOL (logS)": -12.753685800000007,
"LogP": 6.1729000000000065,
"Molecular Weight": 466.5740000000002,
"QED": 0.26101757259590674
} | C28H34O6 | ['[3*]OC', '[16*]c1c([16*])c(O)c([16*])c([16*])c1O', '[3*]OC', '[6*]C([6*])=O', '[7*]=CCCC1=CC[C@@H]([15*])[C@H]([15*])C1', '[7*]=C(C)C', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1c([16*])c(O)c([16*])c([16*])c1O', ['3', '16']], ['[3*]OC', '[16*]c1c([16*])c(O)c([16*])c([16*])c1O', ['3', '16']], ['[3*]OC', '[16*]c1c([16*])c(O)c([16*])c([16*])c1O', ['3', '16']], ['[6*]C([6*])=O', '[7*]=CCCC1=CC[C@@H]([15*])[C@H]([15*])C1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1c([16*])c(O)c([1... |
c1coc(-c2nc(CNC3CCCNC3)no2)c1 | {
"ESOL (logS)": -4.549229199999999,
"LogP": 1.1711999999999998,
"Molecular Weight": 248.28599999999997,
"QED": 0.8455630658597716
} | C12H16N4O2 | ['[14*]c1ccco1', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[15*]C1CCCNC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCNC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1ccco1', '[14*]c1noc([14*])n1', ['14', '14']]] |
CC(=O)NCCNC(=O)NC1CCOc2c(Cl)cccc21 | {
"ESOL (logS)": -5.344274799999999,
"LogP": 1.5988999999999989,
"Molecular Weight": 311.76900000000006,
"QED": 0.7389625777425995
} | C14H18ClN3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC1CCOc2c(Cl)cccc21'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1CCOc2c(Cl)cccc21', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']]] |
NS(=O)(=O)c1cccc(CNC(=O)NCc2ccc(F)cc2)c1 | {
"ESOL (logS)": -6.1634062,
"LogP": 1.4725,
"Molecular Weight": 337.376,
"QED": 0.7698713143362993
} | C15H16FN3O3S | ['[16*]c1cccc(S(N)(=O)=O)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(S(N)(=O)=O)c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
N#CC(NCC(F)(F)F)c1cnn(-c2ccccc2)c1 | {
"ESOL (logS)": -5.838563000000001,
"LogP": 2.5888800000000005,
"Molecular Weight": 280.25300000000004,
"QED": 0.9361660048999348
} | C13H11F3N4 | ['[4*]C([8*])C#N', '[5*]N[5*]', '[4*]CC(F)(F)F', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1'] | [['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C#N', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['9', '16']]] |
CS(=O)(=O)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1 | {
"ESOL (logS)": -11.681303800000002,
"LogP": 4.000300000000002,
"Molecular Weight": 556.9540000000002,
"QED": 0.3571488728123983
} | C22H20ClF3N6O4S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[15*]C1([15*])CC1', '[16*]c1ccc(Cl)cc1', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])nc([14*])n1', ['3', '14']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14... |
CCOC(=O)CN(C(=O)c1ccc2c(c1)nnn2CC)C1CC1 | {
"ESOL (logS)": -6.8653452,
"LogP": 1.6188999999999998,
"Molecular Weight": 316.36100000000016,
"QED": 0.756849088024698
} | C16H20N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[9*]n1nnc2cc([16*])ccc21', '[8*]CC', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nnc2cc([16*])ccc21', ['6', '16']], ['[8*]CC', '[9*]n1nnc2cc([16... |
C[N+]1(c2ccccc2)C=C(c2ccccc2)SC1=S.[I-] | {
"ESOL (logS)": -4.782804599999999,
"LogP": 1.6579999999999995,
"Molecular Weight": 411.33299999999997,
"QED": 0.4190660135456794
} | C16H14INS2 | ['[5*][N+]1(C)C=C(c2ccccc2)SC1=S', '[16*]c1ccccc1', '[I-]'] | [['[5*][N+]1(C)C=C(c2ccccc2)SC1=S', '[16*]c1ccccc1', ['5', '16']]] |
CCc1ncc(C(=O)Nc2cc(C)ccn2)c(N)n1 | {
"ESOL (logS)": -4.186700999999999,
"LogP": 1.5769199999999997,
"Molecular Weight": 257.29699999999997,
"QED": 0.8701350871860106
} | C13H15N5O | ['[8*]CC', '[14*]c1ncc([16*])c(N)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc(C)ccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[8*]CC', '[14*]c1ncc([16*])c(N)n1', ['8', '14']]] |
CCOc1ccc(CCNC(=O)Cn2nnc(-c3ccc(C(F)(F)F)cc3)n2)cc1OCC | {
"ESOL (logS)": -11.800028000000001,
"LogP": 3.515200000000002,
"Molecular Weight": 463.46000000000015,
"QED": 0.4948929851549052
} | C22H24F3N5O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ... |
CSc1ccc(C(=O)NCC(=O)O)cc1[N+](=O)[O-] | {
"ESOL (logS)": -5.4662422,
"LogP": 1.1311,
"Molecular Weight": 270.26599999999996,
"QED": 0.47125931709280855
} | C10H10N2O5S | ['[11*]SC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['6', '16']], ['[11*]SC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['11', '16']]] |
NC(=O)c1cn(CCOc2ccc(F)cc2)nc1-c1ccccc1 | {
"ESOL (logS)": -7.7733996,
"LogP": 2.8671000000000015,
"Molecular Weight": 325.343,
"QED": 0.7574020971300865
} | C18H16FN3O2 | ['[6*]C(N)=O', '[9*]n1cc([16*])c([14*])n1', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[6*]C(N)=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '9']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(NC(=O)c2ccco2)ccc1NC(=O)c1ccco1 | {
"ESOL (logS)": -6.649856400000001,
"LogP": 3.685620000000002,
"Molecular Weight": 310.309,
"QED": 0.7694454959251875
} | C17H14N2O4 | ['[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
CCCCN(NC(=O)[C@H](CCC)N1CC[C@@](CCCO)(NCCCC2CCCCC2)C1=O)C(=O)OCC | {
"ESOL (logS)": -16.946749400000005,
"LogP": 4.138600000000003,
"Molecular Weight": 524.7470000000004,
"QED": 0.20673294318849542
} | C28H52N4O5 | ['[1*]C(=O)N(CCCC)NC(=O)[C@@H]([8*])CCC', '[10*]N1CCC([15*])([15*])C1=O', '[8*]CCCO', '[5*]N[5*]', '[4*]CCC[8*]', '[15*]C1CCCCC1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)N(CCCC)NC(=O)[C@@H]([8*])CCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[10*]N1CCC([15*])([15*])C1=O', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)N(CCCC)NC(=O)[C@@H]([8*])CCC', '[10*]N1CCC([15*])([15*])C1=O', ['8', '10']], ['[8*]CCCO', '[10*]N1CCC(... |
CC(CC1CCCC1)C(=O)NCCCn1cccn1 | {
"ESOL (logS)": -8.030641000000001,
"LogP": 2.6058000000000012,
"Molecular Weight": 263.385,
"QED": 0.7686436329553847
} | C15H25N3O | ['[1*]C(=O)C(C)C[8*]', '[15*]C1CCCC1', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cccn1'] | [['[1*]C(=O)C(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1cccn1', ['8', '9']], ['[1*]C(=O)C(C)C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
Cc1ccc(CNC(=O)c2ccc(F)nc2)c(C)c1 | {
"ESOL (logS)": -5.206985400000001,
"LogP": 2.767540000000001,
"Molecular Weight": 258.296,
"QED": 0.8600676204656201
} | C15H15FN2O | ['[16*]c1ccc(C)cc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)nc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)nc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1C', ['8', '16']]] |
C[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69 | {
"ESOL (logS)": -7.484786800000004,
"LogP": 4.3632000000000035,
"Molecular Weight": 614.8340000000003,
"QED": 0.390122433981998
} | C40H46N4O2+2 | ['[7*]=C1C[N@+]2(C)CC[C@]34c5ccccc5N5/C=C6\\[C@@H]7N(/C=C(\\[C@H]53)[C@H]1C[C@@H]42)c1ccccc1[C@@]71CC[N@@+]2(C)CC(=[7*])[C@@H]6C[C@@H]12', '[7*]=CCO', '[7*]=CCO'] | [['[7*]=C1C[N@+]2(C)CC[C@]34c5ccccc5N5/C=C6\\[C@@H]7N(/C=C(\\[C@H]53)[C@H]1C[C@@H]42)c1ccccc1[C@@]71CC[N@@+]2(C)CC(=[7*])[C@@H]6C[C@@H]12', '[7*]=CCO', ['7', '7']], ['[7*]=C1C[N@+]2(C)CC[C@]34c5ccccc5N5/C=C6\\[C@@H]7N(/C=C(\\[C@H]53)[C@H]1C[C@@H]42)c1ccccc1[C@@]71CC[N@@+]2(C)CC(=[7*])[C@@H]6C[C@@H]12', '[7*]=CCO', ['7'... |
O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 | {
"ESOL (logS)": -6.499434800000001,
"LogP": 1.6150999999999993,
"Molecular Weight": 366.43900000000025,
"QED": 0.8542685149650483
} | C17H22N2O5S | ['[1*]C(=O)CCC(=O)O', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc21', '[5*]N1CCCCC1'] | [['[1*]C(=O)CCC(=O)O', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc21', ['1', '5']], ['[5*]N1CCCCC1', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc21', ['5', '12']]] |
C#CCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | {
"ESOL (logS)": -10.145142200000002,
"LogP": 4.966700000000003,
"Molecular Weight": 385.8260000000001,
"QED": 0.45952724633980113
} | C20H17ClFN3O2 | ['[4*]CCCC#C', '[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCCC#C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']]] |
COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2O)C(=O)C=C(NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O | {
"ESOL (logS)": -6.717266200000003,
"LogP": 3.4810200000000027,
"Molecular Weight": 697.7780000000002,
"QED": 0.2826489901632564
} | C37H47NO12 | ['[3*]OC', '[15*]C1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2O)C(=O)C=C(NC(=O)/C(C)=C\\C=C\\C(C)C(O)C(C)C(O)C(C)C([15*])C1C)C4=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[15*]C1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2O)C(=O)C=C(NC(=O)/C(C)=C\\C=C\\C(C)C(O)C(C)C(O)C(C)C([15*])C1C)C4=O', ['3', '15']], ['[3*]O[3*]', '[15*]C1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2O)C(=O)C=C(NC(=O)/C(C)=C\\C=C\\C(C)C(O)C(C)C(O)C(C)C([15*])C1C)C4=O', ['3', '15']]] |
CC(=O)N(c1nc(Cn2nnc3ccccc3c2=O)cs1)C1CC1 | {
"ESOL (logS)": -5.5959632,
"LogP": 1.8115999999999997,
"Molecular Weight": 341.39600000000013,
"QED": 0.7228250590997117
} | C16H15N5O2S | ['[1*]C(C)=O', '[5*]N([5*])[5*]', '[14*]c1csc([14*])n1', '[8*]C[8*]', '[9*]n1nnc2ccccc2c1=O', '[15*]C1CC1'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[8*]C[8*]', '[9*]n1nnc2ccccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -8.900748200000002,
"LogP": 3.4950000000000028,
"Molecular Weight": 594.6610000000002,
"QED": 0.4511657914600408
} | C31H31FN2O7S | ['[5*]N1C[C@@H](C)[C@@H]([13*])Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O', '[4*][C@H](C)CO', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*][C@H](C)CO', '[5*]N1C[C@@H](C)[C@@H]([13*])Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']], ['[4*]C[8*]', '[5*]N1C[C@@H](C)[C@@H]([13*])Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O',... |
Cn1c(NC2CCN(c3ccccc3)C2)nc2c1c(=O)[nH]c(=O)n2C | {
"ESOL (logS)": -3.9865924,
"LogP": 0.6510999999999996,
"Molecular Weight": 340.38700000000006,
"QED": 0.7309297935777951
} | C17H20N6O2 | ['[14*]c1nc2c(c(=O)[nH]c(=O)n2C)n1C', '[5*]N[5*]', '[5*]N1CCC([15*])C1', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[14*]c1nc2c(c(=O)[nH]c(=O)n2C)n1C', ['5', '14']], ['[5*]N1CCC([15*])C1', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']]] |
Cc1n(C(c2ccccc2)c2ccc3oc4ccccc4c3c2)cc[n+]1CC(=O)c1ccc2ccccc2c1.[Br-] | {
"ESOL (logS)": -10.661174000000004,
"LogP": 4.661220000000006,
"Molecular Weight": 587.5170000000003,
"QED": 0.20989958400501105
} | C35H27BrN2O2 | ['[6*]C(=O)C[n+]1ccn([9*])c1C', '[8*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccc2oc3ccccc3c2c1', '[16*]c1ccc2ccccc2c1', '[Br-]'] | [['[6*]C(=O)C[n+]1ccn([9*])c1C', '[16*]c1ccc2ccccc2c1', ['6', '16']], ['[8*]C([8*])[8*]', '[6*]C(=O)C[n+]1ccn([9*])c1C', ['8', '9']], ['[8*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1ccc2oc3ccccc3c2c1', ['8', '16']]] |
CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N.Cl | {
"ESOL (logS)": -11.361904400000004,
"LogP": 5.137280000000005,
"Molecular Weight": 445.39000000000016,
"QED": 0.5042546993151535
} | C24H26Cl2N2O2 | ['[4*]C(C)(C)C[8*]', '[16*]c1ccc2ccccc2c1', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1C#N', 'Cl'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1C#N', ['3', '16']], ['[4*]C(C)(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
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