smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ncc(CNC(=O)N(C)CCOc2ccccc2F)s1 | {
"ESOL (logS)": -7.7259792,
"LogP": 2.811020000000001,
"Molecular Weight": 323.393,
"QED": 0.8892065665173019
} | C15H18FN3O2S | ['[14*]c1cnc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CO)nn3)CC2)n1.Cl | {
"ESOL (logS)": -17.665129800000003,
"LogP": -1.172599999999993,
"Molecular Weight": 711.2690000000001,
"QED": 0.08860890179038756
} | C30H51ClN12O6 | ['[4*]CC#C', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N1CCOCC1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)[C@@H]([8*])CCCCN', '[9*]n1cc([14*])nn1', '[8*][C@@H](N)CO', 'Cl'] | [['[1*]C(=O)[C@@H]([8*])CCCCN', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[... |
O=C1CSC(=S)N1N=Cc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -3.676031,
"LogP": 1.6095,
"Molecular Weight": 280.33000000000004,
"QED": 0.608299117380832
} | C11H8N2O3S2 | ['O=C1CSC(=S)N1N=Cc1ccc2c(c1)OCO2'] | [] |
COCCn1cc(NC(=O)NC2CCOc3ccccc32)cn1 | {
"ESOL (logS)": -6.4095622,
"LogP": 2.1748000000000003,
"Molecular Weight": 316.361,
"QED": 0.8860906032050834
} | C16H20N4O3 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC1CCOc2ccccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1CCOc2ccccc21', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cc([16*])cn1', ['8', '9']]] |
Cc1ccccc1OCC(=O)N1CCC2(CC1)OCCO2 | {
"ESOL (logS)": -4.698123,
"LogP": 1.73932,
"Molecular Weight": 291.34700000000004,
"QED": 0.8508876421678111
} | C16H21NO4 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCC2(CC1)OCCO2'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC2(CC1)OCCO2', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']]] |
Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccccc4C)cnn32)cc1 | {
"ESOL (logS)": -7.737905600000003,
"LogP": 5.410340000000004,
"Molecular Weight": 440.5470000000001,
"QED": 0.5709413307233064
} | C27H28N4O2 | ['[16*]c1cnn2c1NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnn2c1NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(C)cc1', ['6', '16']]] |
Cn1cc(NC(=O)NC(Cc2ccccc2)c2ccccc2F)cn1 | {
"ESOL (logS)": -7.616754200000003,
"LogP": 3.6647000000000025,
"Molecular Weight": 338.386,
"QED": 0.7456854344965211
} | C19H19FN4O | ['[16*]c1cnn(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[4*]C([8*])C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[4*]C([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O... | {
"ESOL (logS)": -57.303414800000056,
"LogP": -9.764399999999897,
"Molecular Weight": 2239.513999999999,
"QED": 0.027351498324090173
} | C100H159N25O33 | ['[4*][C@H](C(=O)O)[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]'... | [['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[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@@H](C)CC', '[5*]... |
CCCNC(=O)c1snc(S(=O)(=O)C(C)C)c1N | {
"ESOL (logS)": -5.4784036,
"LogP": 1.0472,
"Molecular Weight": 291.398,
"QED": 0.8437728451450259
} | C10H17N3O3S2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1snc(S(=O)(=O)C(C)C)c1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1snc(S(=O)(=O)C(C)C)c1N', ['6', '14']]] |
C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O[C@@H]5OC[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 | {
"ESOL (logS)": -7.218879800000002,
"LogP": -1.0090999999999968,
"Molecular Weight": 680.744,
"QED": 0.09735037003087936
} | C34H48O14 | ['[15*][C@@H]1C=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]34O)[C@@]2(C=O)CC1', '[3*]O[3*]', '[13*][C@@H]1OC[C@@H]([15*])[C@H](O)[C@H]1O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[13*][C@@H]1OC[C@@H]([15*])[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*][C@@H]1C=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]34O)[C@@]2(C=O)CC1', ['3', '15']], ['[3*]O[3*]', '[13*][C@@H]1OC[C@@H]([15*])[C@H]... |
O=C(O)c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.OCCNCCO | {
"ESOL (logS)": -11.169080800000003,
"LogP": 3.7231000000000027,
"Molecular Weight": 470.56900000000024,
"QED": 0.2196566165628962
} | C29H30N2O4 | ['[6*]C(=O)O', '[14*]c1ccc([16*])cn1', '[8*]C([8*])([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccccc1', '[4*]CCO', '[5*]N[5*]', '[4*]CCO'] | [['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[8*]C([8*])([8*])[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[8*]C([8*])([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*]... |
COc1ccc(C)c2sc(NC(=O)C3CCCCO3)nc12 | {
"ESOL (logS)": -5.529779000000001,
"LogP": 3.1209200000000017,
"Molecular Weight": 306.38700000000006,
"QED": 0.9462000963750717
} | C15H18N2O3S | ['[3*]OC', '[14*]c1nc2c([16*])ccc(C)c2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2c([16*])ccc(C)c2s1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2c([16*])ccc(C)c2s1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1CCCCO1', ['6', '13']]] |
CCC1COC(=O)N1c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cn2)c1 | {
"ESOL (logS)": -9.059403800000002,
"LogP": 4.073220000000003,
"Molecular Weight": 431.49600000000015,
"QED": 0.631793973163618
} | C24H25N5O3 | ['[8*]CC', '[10*]N1C(=O)OCC1[13*]', '[16*]c1cc([16*])cc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1cnccn1', '[14*]c1ccc(C)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[8*]CC', '[10*]N1C(=O)OCC1[13*]', ['8', '13']], ['[4*]C([8*])C', '[14*]c1cnccn1', ['8', '14']], ['[10*]N1C(=O)OCC1[13*]', '[16*]c1cc([16*])cc([16*])c1', ['10', '16']],... |
CO[C@H]1[C@@H](OC(=O)/C=C/[C@@H](O)[C@H](C)O)CC[C@@]2(CO2)[C@@H]1[C@@]1(C)O[C@H]1CC=C(C)C | {
"ESOL (logS)": -8.9106004,
"LogP": 1.9038999999999993,
"Molecular Weight": 410.50700000000023,
"QED": 0.27274681236264325
} | C22H34O7 | ['[3*]OC', '[15*][C@@H]1[C@@H]([15*])[C@@]2(CC[C@@H]1[15*])CO2', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=C[C@@H](O)[C@H](C)O', '[13*][C@@H]1O[C@@]1([13*])C', '[7*]=CC[8*]', '[7*]=C(C)C'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[15*][C@@H]1[C@@H]([15*])[C@@]2(CC[C@@H]1[15*])CO2', ['3', '15']], ['[3*]O[3*]', '[15*][C@@H]1[C@@H]([15*])[C@@]2(CC[C@@H]1[15*])CO2', ['3', '15']], ['[1*]C(=O)C=[7*]', '[7*]=C[C@@H](O)[C@H](C)O', ['7', '7']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=C... |
CCCn1cc(NCC2CCCN(C(=O)OC(C)(C)C)C2)cn1 | {
"ESOL (logS)": -7.2550316000000015,
"LogP": 3.352100000000002,
"Molecular Weight": 322.45300000000003,
"QED": 0.9029006530392075
} | C17H30N4O2 | ['[8*]CCC', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CCC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8'... |
COc1cc(CNC(=O)c2cc(-c3ccco3)on2)cc(OC)c1 | {
"ESOL (logS)": -7.669142800000001,
"LogP": 2.881800000000001,
"Molecular Weight": 328.32400000000007,
"QED": 0.7485196158323654
} | C17H16N2O5 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[14*]c1ccco1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[14*]c1... |
O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cccc(Br)c1 | {
"ESOL (logS)": -8.422356800000001,
"LogP": 2.4700000000000006,
"Molecular Weight": 470.36400000000015,
"QED": 0.7047269231786505
} | C19H21BrFN3O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCS([12*])(=O)=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', '[16*]c1cccc(Br)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCS([12*])(=O)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[4*]CCS([12*])(=O)=O', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(Br)c1', ['6', '16']]] |
CC(NC(=O)CNc1ccccc1C(N)=O)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -7.0046804,
"LogP": 1.8034999999999997,
"Molecular Weight": 341.36700000000013,
"QED": 0.7434102920126114
} | C18H19N3O4 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[6*]C(N)=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
Cc1csc(CCNS(=O)(=O)c2cccc(C#N)c2)n1 | {
"ESOL (logS)": -6.2117260000000005,
"LogP": 1.8441999999999998,
"Molecular Weight": 307.40000000000003,
"QED": 0.9134231100070241
} | C13H13N3O2S2 | ['[14*]c1nc(C)cs1', '[4*]CC[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(C#N)c1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(C#N)c1', ['5', '12']], ['[4*]CC[8*]', '[14*]c1nc(C)cs1', ['8', '14']]] |
O=C(O)CC[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1 | {
"ESOL (logS)": -8.817349200000002,
"LogP": 4.839300000000002,
"Molecular Weight": 423.3210000000001,
"QED": 0.5494084279742019
} | C19H16Cl2N2O3S | ['[15*][C@@H]1Cc2ccccc2[C@H]1CCC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2sc(Cl)c(Cl)c2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1Cc2ccccc2[C@H]1CCC(=O)O', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc2sc(Cl)c(Cl)c2[nH]1', ['6', '14']]] |
O=C1C=CCCN1 | {
"ESOL (logS)": -0.3495004000000001,
"LogP": 0.062499999999999944,
"Molecular Weight": 97.11700000000002,
"QED": 0.45478258128547994
} | C5H7NO | ['O=C1C=CCCN1'] | [] |
CCn1nc(C(C)C)cc1C(=O)NC[C@H](C)Oc1ccc(C)cc1 | {
"ESOL (logS)": -8.957788400000002,
"LogP": 3.5321200000000026,
"Molecular Weight": 329.444,
"QED": 0.8452126500848288
} | C19H27N3O2 | ['[8*]CC', '[9*]n1nc([14*])cc1[14*]', '[8*]C(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[C@@H]([4*])C', '[3*]O[3*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[C@@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]C[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[8*]C(C)C', '[9*]... |
CCc1ncc(C(=O)NCCCn2cc(Cl)cn2)cn1 | {
"ESOL (logS)": -6.7819696,
"LogP": 1.7089999999999999,
"Molecular Weight": 293.758,
"QED": 0.8230318589038349
} | C13H16ClN5O | ['[8*]CC', '[14*]c1ncc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cc(Cl)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1cc(Cl)cn1', ['8', '9']], ['[8*]CC', '[14*]c1ncc([16*])cn1', ['8', '14']]] |
CC(=O)O.O=C1CN(c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C(=O)N1 | {
"ESOL (logS)": -17.103194400000003,
"LogP": 3.254500000000001,
"Molecular Weight": 573.6870000000004,
"QED": 0.1228694682555966
} | C30H43N3O8 | ['CC(=O)O', '[10*]N1CC(=O)NC1=O', '[16*]c1cccc([16*])c1', '[4*]CCCC[8*]', '[3*]O[3*]', '[4*]CCCCCC[4*]', '[5*]N[5*]', '[4*]C[C@@H]([8*])O', '[16*]c1ccc(O)c([16*])c1', '[8*]CO'] | [['[3*]O[3*]', '[4*]CCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCCC[4*]', ['3', '4']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[C@@H]([8*])O', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[8*]CO', '[16*]c... |
Cc1cccc(Cn2cccc(C(=O)N3CCC(C(N)=O)C3)c2=O)c1 | {
"ESOL (logS)": -5.300273600000001,
"LogP": 1.15242,
"Molecular Weight": 339.3950000000001,
"QED": 0.9066474762368951
} | C19H21N3O3 | ['[16*]c1cccc(C)c1', '[8*]C[8*]', '[9*]n1cccc([16*])c1=O', '[1*]C([6*])=O', '[5*]N1CCC([15*])C1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[9*]n1cccc([16*])c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccc([16*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
Cc1ccc(NC(C)C(=O)N(C)Cc2cccc(F)c2)cc1C(N)=O | {
"ESOL (logS)": -7.775065000000001,
"LogP": 2.6920200000000003,
"Molecular Weight": 343.4020000000001,
"QED": 0.8466500441985493
} | C19H22FN3O2 | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[6*]C(N)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1 | {
"ESOL (logS)": -8.370884200000003,
"LogP": 4.773500000000004,
"Molecular Weight": 315.416,
"QED": 0.7214801933906345
} | C22H21NO | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
CC(=O)Nc1ccc(C#CCNS(C)(=O)=O)cc1 | {
"ESOL (logS)": -3.7249873999999994,
"LogP": 0.5456999999999996,
"Molecular Weight": 266.32199999999995,
"QED": 0.7843172328030168
} | C12H14N2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC#Cc1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#Cc1ccc([16*])cc1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[4*]CC#Cc1ccc([16*])cc1', ['5', '16']]] |
CC(C)Cn1c(=O)n(CCC2CCCCC2)c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc21.O=C(O)C(F)(F)F | {
"ESOL (logS)": -11.685635800000004,
"LogP": 5.499300000000005,
"Molecular Weight": 601.4640000000003,
"QED": 0.3719641011479677
} | C26H32BrF3N4O4 | ['[8*]CC(C)C', '[9*]n1c(=O)c2[nH]c([14*])nc2n([9*])c1=O', '[8*]CC[8*]', '[15*]C1CCCCC1', '[8*]C[8*]', '[16*]c1ccc(Br)cc1', 'O=C(O)C(F)(F)F'] | [['[8*]CC(C)C', '[9*]n1c(=O)c2[nH]c([14*])nc2n([9*])c1=O', ['8', '9']], ['[8*]CC[8*]', '[9*]n1c(=O)c2[nH]c([14*])nc2n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)c2[nH]c([14*])nc2n([9*])c1=O', ['8', '14']], ['[8*]CC[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
C=CCNC(=O)c1ccc(NC(=O)CCc2ccccc2)cc1 | {
"ESOL (logS)": -8.667393200000001,
"LogP": 3.173700000000002,
"Molecular Weight": 308.381,
"QED": 0.7718835798429284
} | C19H20N2O2 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cccc(C2CCN(S(=O)(=O)c3cn[nH]c3)CC2)n1 | {
"ESOL (logS)": -4.6889188,
"LogP": 1.68142,
"Molecular Weight": 306.3910000000001,
"QED": 0.9354804576748359
} | C14H18N4O2S | ['[14*]c1cccc(C)n1', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cn[nH]c1'] | [['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cn[nH]c1', ['5', '12']], ['[14*]c1cccc(C)n1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
COc1ccccc1NC(=O)C(C)Sc1nnc2ccc3ccccc3n12 | {
"ESOL (logS)": -7.950985400000002,
"LogP": 4.010400000000002,
"Molecular Weight": 378.4570000000001,
"QED": 0.5315547895988383
} | C20H18N4O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nnc2ccc3ccccc3n12'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc2ccc3ccccc3n12', ['11', '14']]] |
CC(=O)c1ccccc1N=CCc1nnnn1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.432552200000001,
"LogP": 3.463300000000002,
"Molecular Weight": 339.78599999999994,
"QED": 0.5267641293456
} | C17H14ClN5O | ['[6*]C(C)=O', '[8*]CC=Nc1ccccc1[16*]', '[9*]n1nnnc1[14*]', '[16*]c1ccc(Cl)cc1'] | [['[6*]C(C)=O', '[8*]CC=Nc1ccccc1[16*]', ['6', '16']], ['[8*]CC=Nc1ccccc1[16*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
COc1cc(C)cc(C)c1C(=O)N1CCC(O)CC1 | {
"ESOL (logS)": -3.8913216000000004,
"LogP": 1.90894,
"Molecular Weight": 263.337,
"QED": 0.8864102380686879
} | C15H21NO3 | ['[3*]OC', '[16*]c1cc(C)cc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N1CCC(O)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC(O)CC1', ['1', '5']], ['[3*]OC', '[16*]c1cc(C)cc(C)c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)cc(C)c1[16*]', ['6', '16']]] |
COc1ccccc1CNC(=O)c1cc(Cl)c(O)c(OC)c1 | {
"ESOL (logS)": -7.024376000000001,
"LogP": 2.992800000000001,
"Molecular Weight": 321.76000000000005,
"QED": 0.8880567394381266
} | C16H16ClNO4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c(O)c(Cl)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(O)c(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(O)c(Cl)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
C=C(C)CN(CC)C(=O)COC(=O)c1c(C)noc1N | {
"ESOL (logS)": -6.284504999999999,
"LogP": 1.14662,
"Molecular Weight": 281.31199999999995,
"QED": 0.6199590873859958
} | C13H19N3O4 | ['[4*]CC(=C)C', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1c(C)noc1N'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]CC(=C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)noc1N', ['6', '16']]] |
CC(=O)c1ccc(NC(=O)Cn2cnc3c(cnn3C)c2=O)cc1 | {
"ESOL (logS)": -4.9009526,
"LogP": 0.9712999999999998,
"Molecular Weight": 325.32800000000003,
"QED": 0.7207200982569762
} | C16H15N5O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2c(cnn2C)c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c(cnn2C)c1=O', ['8', '9']]] |
CC(C)[C@H](O)CCNC(=O)Nc1cncc2ccccc12 | {
"ESOL (logS)": -6.666529600000001,
"LogP": 2.763300000000001,
"Molecular Weight": 287.36300000000006,
"QED": 0.791300005160061
} | C16H21N3O2 | ['[4*]CC[C@@H](O)C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cncc2ccccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[C@@H](O)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cncc2ccccc12', ['5', '16']]] |
CCOC(=O)c1cccc(NC(=O)CSc2ncccc2C#N)c1 | {
"ESOL (logS)": -7.736921800000001,
"LogP": 2.860780000000001,
"Molecular Weight": 341.39200000000005,
"QED": 0.6414444429510339
} | C17H15N3O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncccc1C#N'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[11*]S[11*]', '[14*]c1ncccc1C#N', [... |
COc1ccc(C2=NN(C(=O)COC(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)C(c3ccco3)C2)cc1 | {
"ESOL (logS)": -10.345366200000003,
"LogP": 3.1346000000000016,
"Molecular Weight": 527.5110000000003,
"QED": 0.24358867827061143
} | C24H21N3O9S | ['[3*]OC', '[4*]CC(=O)N1N=C(c2ccc([16*])cc2)CC1[13*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(=O)N1N=C(c2ccc([16*])cc2)CC1[13*]', ['3', '4']], ['[3*]OC', '[4*]CC(=O)N1N=C(c2ccc([16*])cc2)CC1[13*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1', ['6', '16']], ['[4*]CC(=O)N1N=C(c2ccc([16*])cc2)CC1[13*]', '[14*]c1ccco1',... |
Cc1ccccc1OCCSc1nnc(-c2ccncc2)n1C | {
"ESOL (logS)": -8.0225056,
"LogP": 3.3566200000000013,
"Molecular Weight": 326.425,
"QED": 0.5134352484983153
} | C17H18N4OS | ['[16*]c1ccccc1C', '[3*]O[3*]', '[4*]CC[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[16*]c1ccncc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccncc1', ['14', '16']]] |
O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NCC1CCOC1 | {
"ESOL (logS)": -7.525343200000001,
"LogP": 2.4753,
"Molecular Weight": 335.7910000000002,
"QED": 0.8771197571580281
} | C16H18ClN3O3 | ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CC(C)(C)c1ccc(/C=C(\C#N)c2ccc(C(F)(F)F)cc2)cc1 | {
"ESOL (logS)": -7.118323400000003,
"LogP": 6.067080000000004,
"Molecular Weight": 329.36499999999995,
"QED": 0.48458709450168186
} | C20H18F3N | ['[8*]C(C)(C)C', '[7*]=Cc1ccc([16*])cc1', '[7*]=C(C#N)c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[7*]=Cc1ccc([16*])cc1', '[7*]=C(C#N)c1ccc([16*])cc1', ['7', '7']], ['[8*]C(C)(C)C', '[7*]=Cc1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[7*]=C(C#N)c1ccc([16*])cc1', ['8', '16']]] |
CC(C)CNC(=O)c1ccccc1NCc1ccccc1 | {
"ESOL (logS)": -8.088034400000002,
"LogP": 3.6845000000000026,
"Molecular Weight": 282.387,
"QED": 0.8481948351916454
} | C18H22N2O | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(Sc1nnc(C2CC2)n1C)C(=O)NCCc1ccc(F)cc1 | {
"ESOL (logS)": -8.467164400000001,
"LogP": 2.671100000000001,
"Molecular Weight": 348.447,
"QED": 0.781736238565865
} | C17H21FN4OS | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[15*]C1CC1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[15*]C1CC1', ['14', '15']]] |
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1CCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 | {
"ESOL (logS)": -14.693975200000002,
"LogP": 2.846000000000008,
"Molecular Weight": 802.0959999999997,
"QED": 0.21801027777505275
} | C41H67N7O7S | ['[15*]C1([15*])C[C@H]1C=C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1C[C@]2(C[C@H]1[13*])C(C)(C)C21CCC1', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CC[C@@H]1[13*]', '[4*]C(C)C', '[1*]C([6*])=O', '[5*]NS(=O)(=O)N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N1C[C@]2(C[C@H]1[13*])C(C)(C)C21CCC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NS(=O)(=O)N1CCCC1', ['1', '5']], ['[15*]C1([15*])C[C@H]1C... |
CCn1cc(S(=O)(=O)N2CCN(Cc3ccc(C)o3)CC2)cn1 | {
"ESOL (logS)": -6.0681642,
"LogP": 1.3109199999999996,
"Molecular Weight": 338.4330000000001,
"QED": 0.8219133495993023
} | C15H22N4O3S | ['[8*]CC', '[9*]n1cc(S([12*])(=O)=O)cn1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1ccc(C)o1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[9*]n1cc(S([12*])(=O)=O)cn1', ['5', '12']], ['[8*]CC', '[9*]n1cc(S([12*])(=O)=O)cn1', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccc(F)cc3F)ccc12 | {
"ESOL (logS)": -7.984210000000002,
"LogP": 3.894140000000003,
"Molecular Weight": 374.339,
"QED": 0.6857926809051743
} | C20H16F2O5 | ['[16*]c1ccc2c(C)c([16*])c(=O)oc2c1C', '[8*]CC(=O)O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(C)c([16*])c(=O)oc2c1C', ['3', '16']], ['[8*]CC(=O)O', '[16*]c1ccc2c(C)c([16*])c(=O)oc2c1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
C=CCCOC(C)C(=O)Nc1cccc(C(N)=O)c1 | {
"ESOL (logS)": -7.390591799999999,
"LogP": 1.7052,
"Molecular Weight": 262.30899999999997,
"QED": 0.5794068177232674
} | C14H18N2O3 | ['[4*]CCC=C', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC=C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CCn1c(C)cc(C(=O)N2CCCC(NS(C)(=O)=O)C2)c1C | {
"ESOL (logS)": -5.305733200000001,
"LogP": 1.2786400000000002,
"Molecular Weight": 327.4500000000001,
"QED": 0.9053430418513913
} | C15H25N3O3S | ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', ['8', '9']]] |
Cc1cc(Nc2ncc(F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc1N1CCN(C)CC1 | {
"ESOL (logS)": -7.999284600000001,
"LogP": 2.5074200000000006,
"Molecular Weight": 451.5500000000003,
"QED": 0.5805608630318185
} | C24H30FN7O | ['[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', '[5*]N[5*]', '[15*][C@@H]1[C@H]([15*])[C@H]2C=C[C@@H]1C2', '[6*]C(N)=O', '[5*]N1CCN(C)CC1'] | [['[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[15*][C@@H]1[C@H]([15*])[C@H]2C=C[C@@H]1C2', ['5', '15']], ['[6*]C(N)=O', '[15... |
Cc1csc(N2CCCN(C(=O)c3ccc4cc[nH]c4c3)CC2)n1 | {
"ESOL (logS)": -5.170554000000001,
"LogP": 3.2853200000000014,
"Molecular Weight": 340.4520000000001,
"QED": 0.7787542192048499
} | C18H20N4OS | ['[14*]c1nc(C)cs1', '[5*]N1CCCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[5*]N1CCCN([5*])CC1', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1', ['6', '16']]] |
COC(=O)CCCCNC(=O)C1CCOc2ccccc21 | {
"ESOL (logS)": -7.0240374,
"LogP": 2.0122,
"Molecular Weight": 291.34700000000004,
"QED": 0.6430224269061114
} | C16H21NO4 | ['[3*]OC', '[1*]C(=O)CCCC[4*]', '[5*]N[5*]', '[1*]C(=O)C1CCOc2ccccc21'] | [['[1*]C(=O)CCCC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1CCOc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[4*]', '[5*]N[5*]', ['4', '5']]] |
CCn1c([C@H](C)[NH2+]C[C@@H]2CCO[C@@H]2C(C)C)nc2ccccc21 | {
"ESOL (logS)": -7.7053788,
"LogP": 2.7417000000000007,
"Molecular Weight": 316.469,
"QED": 0.8903438718841838
} | C19H30N3O+ | ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', '[4*][C@H]([8*])C', '[5*][NH2+][5*]', '[4*]C[8*]', '[13*][C@H]1OCC[C@H]1[15*]', '[8*]C(C)C'] | [['[4*][C@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]C(C)C', '[13*][C@H]1OCC[C@H]1[15*]', ['8', '13']], ['[4*][C@H]([8*])C', '[9*]n1c([14*])nc2ccccc21', ['8', '14']], ['[4*]C[8*]', '[13*][C@H]1OCC[C@H]1[15*]', ['8', '... |
CCNC(=O)COc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 | {
"ESOL (logS)": -8.2399824,
"LogP": 2.3107200000000008,
"Molecular Weight": 348.42400000000004,
"QED": 0.8040720409751924
} | C17H20N2O4S | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)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([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
Cc1c[nH]c(CN(C)Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)n1 | {
"ESOL (logS)": -8.352863200000002,
"LogP": 3.849720000000003,
"Molecular Weight": 448.9580000000001,
"QED": 0.5031579768891921
} | C24H25ClN6O | ['[14*]c1nc(C)c[nH]1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nc2ccc(Cl)cn2c1[14*]', '[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccc(Cl)cn2c1[14*]', ['6', '14']], ['[4*]C[8*]', '[14*]c1nc(C)c[nH]1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc2ccc(Cl)cn2c1[14*]', ['8', '14']]] |
Cc1cc(C(=O)NCCSc2ccccc2)c(C)n1C1CC1 | {
"ESOL (logS)": -8.461637000000001,
"LogP": 3.961940000000003,
"Molecular Weight": 314.4540000000001,
"QED": 0.6466175630504641
} | C18H22N2OS | ['[9*]n1c(C)cc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[9*]n1c(C)cc([16*])c1C', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
Cc1nc(-c2ccncc2)ncc1C(C)NS(=O)(=O)N(C)C | {
"ESOL (logS)": -5.958249800000001,
"LogP": 1.3040199999999997,
"Molecular Weight": 321.4060000000001,
"QED": 0.8966519702747158
} | C14H19N5O2S | ['[14*]c1ncc([16*])c(C)n1', '[16*]c1ccncc1', '[4*]C([8*])C', '[5*]NS(=O)(=O)N(C)C'] | [['[4*]C([8*])C', '[5*]NS(=O)(=O)N(C)C', ['4', '5']], ['[4*]C([8*])C', '[14*]c1ncc([16*])c(C)n1', ['8', '16']], ['[14*]c1ncc([16*])c(C)n1', '[16*]c1ccncc1', ['14', '16']]] |
CCc1noc(CC)c1CNC(=O)c1cccc2cc[nH]c12 | {
"ESOL (logS)": -7.076360600000001,
"LogP": 3.210700000000001,
"Molecular Weight": 297.358,
"QED": 0.7593376566563321
} | C17H19N3O2 | ['[8*]CC', '[14*]c1noc([14*])c1[16*]', '[8*]CC', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2cc[nH]c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2cc[nH]c12', ['6', '16']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])c1[16*]', ['8', '16']]] |
CCNCCCOc1ccc(Oc2ccccc2)cc1 | {
"ESOL (logS)": -9.608531000000003,
"LogP": 3.857300000000003,
"Molecular Weight": 271.36,
"QED": 0.739547537097184
} | C17H21NO2 | ['[4*]CC', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']]] |
CCc1c2c(nn1C1CC1)C(=O)N(c1cc(C)c(=O)n(C)c1)C2c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.732232800000003,
"LogP": 4.190720000000003,
"Molecular Weight": 422.91600000000005,
"QED": 0.6329465337723883
} | C23H23ClN4O2 | ['[8*]CC', '[9*]n1nc2c(c1[14*])C(c1ccc(Cl)cc1)N([10*])C2=O', '[15*]C1CC1', '[16*]c1cc(C)c(=O)n(C)c1'] | [['[8*]CC', '[9*]n1nc2c(c1[14*])C(c1ccc(Cl)cc1)N([10*])C2=O', ['8', '14']], ['[9*]n1nc2c(c1[14*])C(c1ccc(Cl)cc1)N([10*])C2=O', '[15*]C1CC1', ['9', '15']], ['[9*]n1nc2c(c1[14*])C(c1ccc(Cl)cc1)N([10*])C2=O', '[16*]c1cc(C)c(=O)n(C)c1', ['10', '16']]] |
CCO.Nc1ccc2sc3c(Nc4ccccc4)ncnc3c2c1 | {
"ESOL (logS)": -5.4507102,
"LogP": 4.168900000000002,
"Molecular Weight": 338.43600000000004,
"QED": 0.4777759937125914
} | C18H18N4OS | ['CCO', '[14*]c1ncnc2c1sc1ccc(N)cc12', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[14*]c1ncnc2c1sc1ccc(N)cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
Cc1c(N[C@H]2CC[C@H](N)CC2)nc2ccnn2c1Nc1ccc(OCc2ccccc2)cc1 | {
"ESOL (logS)": -10.280451000000003,
"LogP": 5.042120000000004,
"Molecular Weight": 442.5670000000002,
"QED": 0.37143619295572583
} | C26H30N6O | ['[14*]c1nc2ccnn2c([14*])c1C', '[5*]N[5*]', '[15*][C@H]1CC[C@H](N)CC1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2ccnn2c([14*])c1C', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccnn2c([14*])c1C', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H](N)CC1', ['5', '15']], ['[... |
O=C(CO)N1CC2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2 | {
"ESOL (logS)": -14.899180800000003,
"LogP": 5.278700000000005,
"Molecular Weight": 654.1289999999999,
"QED": 0.2175735439177451
} | C35H35ClF3N3O4 | ['[1*]C(=O)CO', '[1*]C(=O)C1=C(c2ccc([16*])cc2)CC2CN([5*])CC1N2', '[4*]CCC[8*]', '[3*]O[3*]', '[16*]c1c(F)ccc(F)c1F', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl', '[15*]C1CC1'] | [['[1*]C(=O)CO', '[1*]C(=O)C1=C(c2ccc([16*])cc2)CC2CN([5*])CC1N2', ['1', '5']], ['[1*]C(=O)C1=C(c2ccc([16*])cc2)CC2CN([5*])CC1N2', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(F)ccc(F)c1F', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]... |
CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCCC5)CC4)cc3)C(=O)C2)cc1.O=CO | {
"ESOL (logS)": -9.227906200000005,
"LogP": 3.0657000000000014,
"Molecular Weight": 571.6960000000006,
"QED": 0.5249310223474819
} | C29H37N3O7S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[15*]C1CCCC1', 'O=CO'] | [['[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)cc1', ['6', '16']], ['[5*]N1CCN([10*])C(=O)C1', '[16*]c1ccc([16... |
Cc1cccc(SCc2nnc3n(C)c(=O)c4sccc4n23)c1 | {
"ESOL (logS)": -5.764538400000001,
"LogP": 3.2434200000000013,
"Molecular Weight": 342.44900000000007,
"QED": 0.5364314819108721
} | C16H14N4OS2 | ['[16*]c1cccc(C)c1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1nnc2n(C)c(=O)c3sccc3n12'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nnc2n(C)c(=O)c3sccc3n12', ['8', '14']], ['[11*]S[11*]', '[16*]c1cccc(C)c1', ['11', '16']]] |
CC(=O)Nc1cc(C(=O)N(C)CCC(C)C)ccc1F | {
"ESOL (logS)": -6.908512600000002,
"LogP": 2.9022000000000014,
"Molecular Weight": 280.34299999999996,
"QED": 0.9012321280261456
} | C15H21FN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CCC(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC(C)C', '[5*]N([5*])C', ['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']]] |
O=C(O)C1(Cc2cc(-c3ccc(F)cc3F)no2)CCOCC1 | {
"ESOL (logS)": -6.391960000000002,
"LogP": 3.043700000000001,
"Molecular Weight": 323.2950000000002,
"QED": 0.9360527793126721
} | C16H15F2NO4 | ['[6*]C(=O)O', '[15*]C1([15*])CCOCC1', '[8*]C[8*]', '[14*]c1cc([14*])on1', '[16*]c1ccc(F)cc1F'] | [['[6*]C(=O)O', '[15*]C1([15*])CCOCC1', ['6', '15']], ['[8*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[8*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']], ['[14*]c1cc([14*])on1', '[16*]c1ccc(F)cc1F', ['14', '16']]] |
COc1cc(/C(C)=N/N2CCN(Cc3ccc(C)cc3)CC2)ccc1O | {
"ESOL (logS)": -7.3836318000000025,
"LogP": 3.2510200000000027,
"Molecular Weight": 353.4660000000001,
"QED": 0.838521017821828
} | C21H27N3O2 | ['[3*]OC', '[5*]N1CCN(/N=C(\\C)c2ccc(O)c([16*])c2)CC1', '[4*]C[8*]', '[16*]c1ccc(C)cc1'] | [['[3*]OC', '[5*]N1CCN(/N=C(\\C)c2ccc(O)c([16*])c2)CC1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN(/N=C(\\C)c2ccc(O)c([16*])c2)CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cc1nc2cc(NCc3ccncc3)ccc2n1C | {
"ESOL (logS)": -5.114346800000001,
"LogP": 2.888820000000001,
"Molecular Weight": 252.32100000000003,
"QED": 0.7790643554870181
} | C15H16N4 | ['[16*]c1ccc2c(c1)nc(C)n2C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)nc(C)n2C', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
COC(=O)C(Cc1ccccc1)NC(=O)NCc1cccs1 | {
"ESOL (logS)": -7.3269756,
"LogP": 2.3316,
"Molecular Weight": 318.398,
"QED": 0.8033957371891127
} | C16H18N2O3S | ['[3*]OC', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C([4*])C[8*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[1*]C(=O)C([4*])C[8*]', '[16*]c1ccccc1', ['8... |
Cc1nc2ccccc2n1CC(=O)NC1CCCCC1C | {
"ESOL (logS)": -5.480384800000001,
"LogP": 3.039620000000001,
"Molecular Weight": 285.39099999999996,
"QED": 0.941900671111996
} | C17H23N3O | ['[9*]n1c(C)nc2ccccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCCCC1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1C', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)nc2ccccc21', ['8', '9']]] |
CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45CC=CC(=O)[C@]35C)[C@]1(O)[C@@H](OC(C)=O)C[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1 | {
"ESOL (logS)": -7.511293400000001,
"LogP": 1.8392,
"Molecular Weight": 602.6770000000002,
"QED": 0.23844491542993956
} | C32H42O11 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[15*][C@H]1C[C@]([15*])(O)[C@@]2([15*])CC[C@H]3[C@@H](C[C@@H]4O[C@@]45CC=CC(=O)[C@]35C)[C@]12O', '[3*]O[3*]', '[1*]C(C)=O', '[8*]C([8*])(C)O', '[13*][C@H]1CC(C)=C(C)C(=O)O1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1C[C@]([15*])(O)[C@@]2([15*])CC[C@H]3[C@@H](C[C@@H]4O[C@@]45CC=CC(=O)[C@]35C)[C@]12O', ['3', '15']], ['[8*]C([8*])(C)O', '[13*][C@H]1CC(C)=C(C)C(=O)O1', ['8', '13']], ['[4*... |
COc1cc2nc(CC3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC | {
"ESOL (logS)": -9.731009000000004,
"LogP": 3.934700000000003,
"Molecular Weight": 434.54000000000025,
"QED": 0.5582750142342424
} | C25H30N4O3 | ['[3*]OC', '[14*]c1nc([14*])c2cc([16*])c([16*])cc2n1', '[8*]C[8*]', '[15*]C1CC1', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[14*]c1nc([14*])c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[14*]c1nc([14*])c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc([14*])c2cc([16*])c([16*])cc2n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '1... |
O=C(CCn1cccn1)NC(c1cccc(F)c1F)C(F)(F)F | {
"ESOL (logS)": -7.214068000000001,
"LogP": 2.9712000000000014,
"Molecular Weight": 333.26,
"QED": 0.8553836971078186
} | C14H12F5N3O | ['[1*]C(=O)CC[8*]', '[9*]n1cccn1', '[5*]N[5*]', '[4*]C([8*])C(F)(F)F', '[16*]c1cccc(F)c1F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1cccn1', ['8', '9']], ['[4*]C([8*])C(F)(F)F', '[16*]c1cccc(F)c1F', ['8', '16']]] |
C=CCN1C[C@@H]2[C@@H](OCc3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1 | {
"ESOL (logS)": -10.522342600000002,
"LogP": 4.115200000000003,
"Molecular Weight": 392.5430000000002,
"QED": 0.6312821677215125
} | C25H32N2O2 | ['[4*]CC=C', '[5*]N1C[C@@H]2[C@@H]([15*])CC[C@H]1CN2[5*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1C[C@@H]2[C@@H]([15*])CC[C@H]1CN2[5*]', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC=C', '[5*]N1C[C@@H]2[C@@H]([15*])CC[C@H]1CN2[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1C[C@@H]2[C@@H]([15*])CC[C@H]1CN2[5*]', ['4', '5']], ['[4*]C[8*]... |
Br.CO[C@@]12CCC(=O)[C@@H]3Oc4c(OCc5ccccc5)ccc5c4[C@@]31CCN(C)C2C5 | {
"ESOL (logS)": -7.911595200000003,
"LogP": 3.8506000000000036,
"Molecular Weight": 486.4060000000003,
"QED": 0.6574858938441013
} | C25H28BrNO4 | ['Br', '[3*]OC', '[15*][C@@]12CCC(=O)[C@@H]3Oc4c([16*])ccc5c4[C@@]31CCN(C)C2C5', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[15*][C@@]12CCC(=O)[C@@H]3Oc4c([16*])ccc5c4[C@@]31CCN(C)C2C5', ['3', '15']], ['[3*]O[3*]', '[15*][C@@]12CCC(=O)[C@@H]3Oc4c([16*])ccc5c4[C@@]31CCN(C)C2C5', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C1CN(C(=O)C2CN(C(=O)c3cccs3)C2)CCN1 | {
"ESOL (logS)": -2.6692126000000003,
"LogP": -0.22149999999999997,
"Molecular Weight": 293.34800000000007,
"QED": 0.8193042107598744
} | C13H15N3O3S | ['[5*]N1CCNC(=O)C1', '[1*]C([6*])=O', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']]] |
CN(CC1CCc2nc(N)nc(O)c2C1)c1ccc(C(=O)O)cc1 | {
"ESOL (logS)": -5.315363400000001,
"LogP": 1.7039000000000002,
"Molecular Weight": 328.37200000000007,
"QED": 0.7826954520749978
} | C17H20N4O3 | ['[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CCc2nc(N)nc(O)c2C1', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCc2nc(N)nc(O)c2C1', ['8', '15']]] |
Cc1nn(C)c2ncc(CN3CCc4ccccc4C3)cc12 | {
"ESOL (logS)": -4.6548558,
"LogP": 2.835020000000001,
"Molecular Weight": 292.386,
"QED": 0.7281230868156433
} | C18H20N4 | ['[16*]c1cnc2c(c1)c(C)nn2C', '[4*]C[8*]', '[5*]N1CCc2ccccc2C1'] | [['[4*]C[8*]', '[5*]N1CCc2ccccc2C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cnc2c(c1)c(C)nn2C', ['8', '16']]] |
COC(=O)C[C@@H]1C2C[C@H](Cc3ccccc3)C(C[C@@H]1Cc1ccccc1)N2C | {
"ESOL (logS)": -9.169410600000003,
"LogP": 4.359900000000004,
"Molecular Weight": 377.52800000000013,
"QED": 0.7007203582833966
} | C25H31NO2 | ['[3*]OC', '[1*]C(=O)C[8*]', '[15*][C@@H]1C2C[C@H]([15*])C(C[C@@H]1[15*])N2C', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[15*][C@@H]1C2C[C@H]([15*])C(C[C@@H]1[15*])N2C', ['8', '15']], ['[8*]C[8*]', '[15*][C@@H]1C2C[C@H]([15*])C(C[C@@H]1[15*])N2C', ['8', '15']], ['[8*]C[8*]', '[15*][C@@H]1C2C[C@H]([15*])C(C[C@@H]1[15*])N2C', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '... |
O=C(Cc1ccc[nH]1)Nc1ncc(Cc2ccccc2F)s1 | {
"ESOL (logS)": -7.296161600000001,
"LogP": 3.3823000000000016,
"Molecular Weight": 315.373,
"QED": 0.7580958550997123
} | C16H14FN3OS | ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', '[5*]N[5*]', '[14*]c1cnc([14*])s1', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', ['8', '14']], ['[8*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
O=C(NC1CC1)C1CC(=O)N(c2ccc(F)cc2)C1 | {
"ESOL (logS)": -4.4061968,
"LogP": 1.4571999999999996,
"Molecular Weight": 262.28400000000005,
"QED": 0.8961373888901772
} | C14H15FN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[10*]N1CC([15*])CC1=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc(F)cc1', ['10', '16']]] |
CN1CCN(/C(S)=N/c2c(Cl)cccc2Cl)CC1.Cl | {
"ESOL (logS)": -4.749720400000002,
"LogP": 3.5799000000000025,
"Molecular Weight": 340.70700000000005,
"QED": 0.4785188727498689
} | C12H16Cl3N3S | ['CN1CCN(/C(S)=N/c2c(Cl)cccc2Cl)CC1', 'Cl'] | [] |
CCCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3cccs3)nnc12 | {
"ESOL (logS)": -8.8321196,
"LogP": 2.924200000000001,
"Molecular Weight": 413.5280000000001,
"QED": 0.4712963399086785
} | C19H19N5O2S2 | ['[8*]CCC', '[9*]n1c(=O)c2ccccc2n2c([14*])nnc12', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CCC', '[9*]n1c(=O)c2ccccc2n2c([14*])nnc12', ['8', '9']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[11*]S[11*]', '[9*]n1c(=O)c2ccccc2n2c([14*])nnc12', ['11', '14']]] |
O=C1/C(=C/c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c21 | {
"ESOL (logS)": -3.9206068000000007,
"LogP": -0.6960999999999999,
"Molecular Weight": 464.3790000000002,
"QED": 0.20886574540115121
} | C21H20O12 | ['[7*]=C1Oc2cc(O)cc([16*])c2C1=O', '[7*]=Cc1cc(O)c(O)c(O)c1', '[3*]O[3*]', '[13*]C1OC([13*])C(O)C(O)C1O', '[8*]CO'] | [['[3*]O[3*]', '[13*]C1OC([13*])C(O)C(O)C1O', ['3', '13']], ['[3*]O[3*]', '[7*]=C1Oc2cc(O)cc([16*])c2C1=O', ['3', '16']], ['[7*]=C1Oc2cc(O)cc([16*])c2C1=O', '[7*]=Cc1cc(O)c(O)c(O)c1', ['7', '7']], ['[8*]CO', '[13*]C1OC([13*])C(O)C(O)C1O', ['8', '13']]] |
COc1ccc(CNc2cnns2)cc1OC | {
"ESOL (logS)": -6.001590200000001,
"LogP": 2.1673999999999998,
"Molecular Weight": 251.311,
"QED": 0.8821901893799002
} | C11H13N3O2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1cnns1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnns1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
Cn1nnnc1SCC(=O)Nc1nc2c(s1)COCC2 | {
"ESOL (logS)": -4.3729190000000004,
"LogP": 0.4700999999999996,
"Molecular Weight": 312.3800000000001,
"QED": 0.8199221566267859
} | C10H12N6O2S2 | ['[14*]c1nnnn1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nc2c(s1)COCC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc2c(s1)COCC2', ['5', '14']], ['[11*]S[11*]', '[14*]c1nnnn1C', ['11', '14']]] |
COc1ccc(OCc2cc(C(=O)NCc3ccccc3)c(C)o2)cc1 | {
"ESOL (logS)": -9.455233000000002,
"LogP": 4.105620000000003,
"Molecular Weight": 351.4020000000001,
"QED": 0.6959249394441298
} | C21H21NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc([16*])c(C)o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])c(C)o... |
CCOc1ccc2c(OCC)cc(-c3ccccc3)nc2n1 | {
"ESOL (logS)": -7.6803408000000015,
"LogP": 4.094200000000003,
"Molecular Weight": 294.354,
"QED": 0.7105133545768579
} | C18H18N2O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ccc2c([16*])cc([14*])nc2n1', '[3*]O[3*]', '[4*]CC', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc2c([16*])cc([14*])nc2n1', ['3', '14']], ['[3*]O[3*]', '[14*]c1ccc2c([16*])cc([14*])nc2n1', ['3', '16']], ['[14*]c1ccc2c([16*])cc([14*])nc2n1', '[16*]c1ccccc1', ['14', '16']]] |
COC(=O)COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)cc1OC | {
"ESOL (logS)": -11.641021600000002,
"LogP": 3.698800000000002,
"Molecular Weight": 440.4480000000002,
"QED": 0.24899624885643518
} | C24H24O8 | ['[3*]OC', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=CC(=O)C=[7*]', '[7*]=CC(=[7*])O', '[7*]=Cc1ccc(O)c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=CC(=O)C=[7*]', ['7', '7... |
CCCNC(=O)c1cc2n(n1)CCCN(Cc1ccc(C)cc1)C2=O | {
"ESOL (logS)": -6.818422000000001,
"LogP": 2.3774200000000008,
"Molecular Weight": 340.427,
"QED": 0.9085736694163407
} | C19H24N4O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CCCn2nc([14*])cc2C1=O', '[8*]C[8*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CCCn2nc([14*])cc2C1=O', ['6', '14']], ['[8*]C[8*]', '[10*]N1CCCn2nc([14*])cc2C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
C[S@@](=O)c1ccc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1 | {
"ESOL (logS)": -7.322263400000002,
"LogP": 4.052500000000003,
"Molecular Weight": 381.4820000000001,
"QED": 0.57993851336383
} | C19H15N3O2S2 | ['[16*]c1ccc([S@@](C)=O)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1cn2ccsc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([S@@](C)=O)cc1', ['6', '16']], ['[14*]c1cn2ccsc2n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cc(Nc2ccc(Cl)cc2)n2nc(C(F)(F)F)cc2n1 | {
"ESOL (logS)": -5.821313400000001,
"LogP": 4.453520000000002,
"Molecular Weight": 326.709,
"QED": 0.7560310440697693
} | C14H10ClF3N4 | ['[14*]c1cc2nc(C)cc([14*])n2n1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[14*]c1cc2nc(C)cc([14*])n2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1cc2nc(C)cc([14*])n2n1', ['8', '14']]] |
CC(C)c1cc(NC(=O)Cc2ccc(F)cc2)[nH]n1 | {
"ESOL (logS)": -5.953702,
"LogP": 2.8534000000000006,
"Molecular Weight": 261.29999999999995,
"QED": 0.8887116598947116
} | C14H16FN3O | ['[8*]C(C)C', '[14*]c1cc([14*])[nH]n1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[8*]C(C)C', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1cc(CSc2nc3ccccc3nc2C)no1 | {
"ESOL (logS)": -5.634311200000001,
"LogP": 3.5269400000000015,
"Molecular Weight": 271.345,
"QED": 0.6820338180239572
} | C14H13N3OS | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nc2ccccc2nc1C'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc2ccccc2nc1C', ['11', '14']]] |
O=C(O)CCC(=O)NCCCC[C@@H](C(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCNC(=O)CCC(=O)O)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1 | {
"ESOL (logS)": -55.54711299999999,
"LogP": 12.80939999999999,
"Molecular Weight": 1461.805,
"QED": 0.01935829216274547
} | C86H104N6O15 | ['[1*]C(=O)CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', '[1*]C(=O)CCC(=O)O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O... | [['[1*]C(=O)CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C... |
Cc1nnnn1-c1cccc(NCc2ccc(F)cc2F)c1 | {
"ESOL (logS)": -6.074502600000001,
"LogP": 2.861020000000001,
"Molecular Weight": 301.3,
"QED": 0.8048332952953305
} | C15H13F2N5 | ['[9*]n1nnnc1C', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']], ['[9*]n1nnnc1C', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CC(C)(CNC(=O)C1C2CCCC21)c1ccncc1 | {
"ESOL (logS)": -5.792408,
"LogP": 2.5215000000000005,
"Molecular Weight": 258.36499999999995,
"QED": 0.9013745658488768
} | C16H22N2O | ['[4*]CC([8*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1C2CCCC12', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1C2CCCC12', ['6', '15']], ['[4*]CC([8*])(C)C', '[16*]c1ccncc1', ['8', '16']]] |
Cc1cc(Cl)nc2c1ccc(=O)n2CCN(C)C | {
"ESOL (logS)": -4.6531624,
"LogP": 1.91992,
"Molecular Weight": 265.744,
"QED": 0.7961409637540442
} | C13H16ClN3O | ['[9*]n1c(=O)ccc2c(C)cc(Cl)nc21', '[4*]CC[8*]', '[5*]N(C)C'] | [['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[8*]', '[9*]n1c(=O)ccc2c(C)cc(Cl)nc21', ['8', '9']]] |
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