smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
C1=C(c2ccc3[nH]nc(-c4cc(N5CCOCC5)ncn4)c3c2)CCNC1 | {
"ESOL (logS)": -5.1860254,
"LogP": 2.2332,
"Molecular Weight": 362.4370000000001,
"QED": 0.7439030232438069
} | C20H22N6O | ['[14*]c1n[nH]c2ccc(C3=CCNCC3)cc12', '[14*]c1cc([14*])ncn1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[14*]c1n[nH]c2ccc(C3=CCNCC3)cc12', '[14*]c1cc([14*])ncn1', ['14', '14']]] |
CC(C)Cn1nc(C(=O)NC(C)(C)C)c2ccccc2c1=O | {
"ESOL (logS)": -5.224522,
"LogP": 2.580800000000001,
"Molecular Weight": 301.39000000000004,
"QED": 0.9473953470242223
} | C17H23N3O2 | ['[8*]CC(C)C', '[9*]n1nc([14*])c2ccccc2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2ccccc2c1=O', ['6', '14']], ['[8*]CC(C)C', '[9*]n1nc([14*])c2ccccc2c1=O', ['8', '9']]] |
Cc1cccnc1NC(=O)Cn1c(C2CCCCC2)nc2ccccc21 | {
"ESOL (logS)": -7.418845600000002,
"LogP": 4.426120000000004,
"Molecular Weight": 348.45000000000005,
"QED": 0.7587776303894255
} | C21H24N4O | ['[14*]c1ncccc1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[9*]n1c([14*])nc2ccccc21', '[15*]C1CCCCC1', ['14', '15']]] |
Cn1nccc1-c1nc(NC(C)(C)C)c2ccncc2n1 | {
"ESOL (logS)": -4.2690672,
"LogP": 2.635700000000001,
"Molecular Weight": 282.351,
"QED": 0.7822193403156006
} | C15H18N6 | ['[14*]c1ccnn1C', '[14*]c1nc([14*])c2ccncc2n1', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ccncc2n1', ['5', '14']], ['[14*]c1ccnn1C', '[14*]c1nc([14*])c2ccncc2n1', ['14', '14']]] |
Cn1nc(C(=O)NCC2CCN(CCc3ccccn3)CC2)c2ccccc21 | {
"ESOL (logS)": -7.895714400000001,
"LogP": 2.652800000000001,
"Molecular Weight": 377.49200000000013,
"QED": 0.7173552430077714
} | C22H27N5O | ['[14*]c1nn(C)c2ccccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[4*]CC[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)c2ccccc12', ['6', '14']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
O=C(c1ccccc1)c1cc2cc(Br)ccc2oc1=O | {
"ESOL (logS)": -5.548218800000001,
"LogP": 3.786500000000002,
"Molecular Weight": 329.14900000000006,
"QED": 0.5308483800321553
} | C16H9BrO3 | ['[6*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1cc2cc(Br)ccc2oc1=O'] | [['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cc2cc(Br)ccc2oc1=O', ['6', '16']]] |
CCc1ncc(C(=O)NCCCN2CCOCC2)c(N)n1 | {
"ESOL (logS)": -5.617079199999999,
"LogP": 0.07330000000000114,
"Molecular Weight": 293.3709999999999,
"QED": 0.721183825331086
} | C14H23N5O2 | ['[8*]CC', '[14*]c1ncc([16*])c(N)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[8*]CC', '[14*]c1ncc([16*])c(N)n1', ['8', '14']]] |
O=C1c2ccccc2S(=O)(=O)N1C[C@H]1CC(c2ccccc2)=NO1 | {
"ESOL (logS)": -5.128040199999999,
"LogP": 2.0243,
"Molecular Weight": 342.376,
"QED": 0.8550874432307825
} | C17H14N2O4S | ['[10*]N1C(=O)c2ccccc2S1(=O)=O', '[8*]C[8*]', '[13*][C@H]1CC(c2ccccc2)=NO1'] | [['[8*]C[8*]', '[10*]N1C(=O)c2ccccc2S1(=O)=O', ['8', '10']], ['[8*]C[8*]', '[13*][C@H]1CC(c2ccccc2)=NO1', ['8', '13']]] |
C=CCOc1cc(C(=O)NCCOC)cc2occc12 | {
"ESOL (logS)": -7.8923788,
"LogP": 2.373800000000001,
"Molecular Weight": 275.304,
"QED": 0.6222541689208054
} | C15H17NO4 | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1cc([16*])c2ccoc2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c2ccoc2c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c2ccoc2c1', ['6', '16']]] |
CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC1=O | {
"ESOL (logS)": -14.365515199999999,
"LogP": -1.8688999999999973,
"Molecular Weight": 1019.1809999999997,
"QED": 0.026863005330206743
} | C45H58N14O10S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[6*]C(N)=O', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', '[8*]CCCN=C(N)N', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[14*]c1c[nH]cn1', '[8*]CCC(=O)O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', ['5', '15']], ['[6*]C(N)=O', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])... |
O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(-c2ccccc2)[nH]n1 | {
"ESOL (logS)": -6.3548774,
"LogP": 3.2372000000000005,
"Molecular Weight": 308.29699999999997,
"QED": 0.570345590658237
} | C16H12N4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1', ['14', '16']]] |
FC(F)(F)c1cc(C(F)(F)F)c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1 | {
"ESOL (logS)": -7.351462600000001,
"LogP": 5.340900000000002,
"Molecular Weight": 483.33800000000014,
"QED": 0.5003474929218832
} | C19H14F9N5 | ['[8*]C(F)(F)F', '[14*]c1nc2cc([16*])cc([16*])c2[nH]1', '[8*]C(F)(F)F', '[5*]N1CCN([5*])CC1', '[14*]c1ncccc1[16*]', '[8*]C(F)(F)F'] | [['[5*]N1CCN([5*])CC1', '[14*]c1nc2cc([16*])cc([16*])c2[nH]1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1nc2cc([16*])cc([16*])c2[nH]1', ['8', '16']], ['[8*]C(F)(F)F', '[14*]c1nc2cc([16*])cc([16*])c2[nH]1', ['8', '16']], ['[8*]C(F)(F)F', '[14*]c1ncccc1[16*]', ['8',... |
CCc1ccc(C(=O)Nc2cnc(-c3ccccc3)nc2)o1 | {
"ESOL (logS)": -6.525940200000001,
"LogP": 3.5513000000000012,
"Molecular Weight": 293.326,
"QED": 0.7983788726687807
} | C17H15N3O2 | ['[8*]CC', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncc([16*])cn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]CC', '[14*]c1ccc([14*])o1', ['8', '14']], ['[14*]c1ncc([16*])cn1', '[16*]c1ccccc1', ['14', '16']]] |
NC1=N[C@@](c2cc(NC(=O)c3ccc(OCF)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 | {
"ESOL (logS)": -8.2557328,
"LogP": 2.9726000000000017,
"Molecular Weight": 424.35400000000004,
"QED": 0.6951035303162543
} | C19H16F4N4O3 | ['[13*]C1([13*])N=C(N)O[C@@H]2C[C@@H]21', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[3*]OCF', '[8*]C(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OCF', '[14*]c1ccc([16*])cn1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[8*]C(F)F', '[13*]C1([13*])N=C(N)O[C@@H]2C[C@@H]21', ['8', '13']], ['[13*]C1([13*])N=C(N)O[C@@H]2C[C@@H]21', '[1... |
CCS(=O)(=O)c1ccc(NC(=O)CCc2ccccc2F)cc1 | {
"ESOL (logS)": -8.105558,
"LogP": 3.1906000000000017,
"Molecular Weight": 335.4,
"QED": 0.881640680180419
} | C17H18FNO3S | ['[16*]c1ccc(S(=O)(=O)CC)cc1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)CC)cc1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1nc(C[NH2+][C@H]2CCCCC2(C)C)c(C)s1 | {
"ESOL (logS)": -5.1923452,
"LogP": 2.7921400000000007,
"Molecular Weight": 253.43499999999997,
"QED": 0.8816842792455906
} | C14H25N2S+ | ['[14*]c1nc(C)sc1C', '[4*]C[8*]', '[5*][NH2+][5*]', '[15*][C@H]1CCCCC1(C)C'] | [['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*][C@H]1CCCCC1(C)C', ['5', '15']], ['[4*]C[8*]', '[14*]c1nc(C)sc1C', ['8', '14']]] |
O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(N2CCOCC2)cc1 | {
"ESOL (logS)": -7.736039600000002,
"LogP": 2.0081999999999995,
"Molecular Weight": 438.52800000000025,
"QED": 0.7401439790753105
} | C24H30N4O4 | ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CCCOc1ccc(Oc2ccc(C#N)cn2)cc1 | {
"ESOL (logS)": -7.079251200000001,
"LogP": 3.5343800000000023,
"Molecular Weight": 254.289,
"QED": 0.8185384465101432
} | C15H14N2O2 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1ccc(C#N)cn1'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc(C#N)cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']]] |
O=C(CCCCc1ccc2ccccc2c1)C(F)(F)C(F)(F)C(F)(F)F | {
"ESOL (logS)": -11.063276600000002,
"LogP": 5.954600000000003,
"Molecular Weight": 380.303,
"QED": 0.4282461510886807
} | C18H15F7O | ['[8*]CCCCC(=O)C(F)(F)C(F)(F)C(F)(F)F', '[16*]c1ccc2ccccc2c1'] | [['[8*]CCCCC(=O)C(F)(F)C(F)(F)C(F)(F)F', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
O=C(Cc1ccccc1)NCCNC(=O)c1cc2cccn2cn1 | {
"ESOL (logS)": -6.779171599999999,
"LogP": 1.4229999999999998,
"Molecular Weight": 322.36799999999994,
"QED": 0.6741036986141471
} | C18H18N4O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2cccn2cn1'] | [['[1*]C(=O)C[8*]', '[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*]c1cc2cccn2cn1', ['6', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccc([N+](=O)[O-])cn3)C[C@@H]21 | {
"ESOL (logS)": -5.633376600000001,
"LogP": 0.47658,
"Molecular Weight": 374.37600000000015,
"QED": 0.5884771008958367
} | C17H19FN6O3 | ['[5*]N1C[C@@H](F)C[C@H]1C#N', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[5*]N1C[C@@H]2[C@@H]([15*])[C@@H]2C1', '[14*]c1ccc([N+](=O)[O-])cn1'] | [['[1*]C(=O)C[4*]', '[5*]N1C[C@@H](F)C[C@H]1C#N', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1C[C@@H]2[C@@H]([15*])[C@@H]2C1', '[14*]c1ccc([N+](=O)[O-])cn1', ['5', '14']], ['[5*]N[5*]', '[5*]N1C[C@@H]2[C@@H]([15*])[C@@H]2C1', ['5', '15']]] |
COC(=O)/C=C1\S/C(=N/N=C/C=C/c2ccccc2)NC1=O | {
"ESOL (logS)": -5.5289398,
"LogP": 1.9614999999999996,
"Molecular Weight": 315.35400000000004,
"QED": 0.39852616585440154
} | C15H13N3O3S | ['[3*]OC', '[1*]C(=O)C=[7*]', '[7*]=C/C=N/N=C1\\NC(=O)C(=[7*])S1', '[7*]=Cc1ccccc1'] | [['[1*]C(=O)C=[7*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C=[7*]', '[7*]=C/C=N/N=C1\\NC(=O)C(=[7*])S1', ['7', '7']], ['[7*]=C/C=N/N=C1\\NC(=O)C(=[7*])S1', '[7*]=Cc1ccccc1', ['7', '7']]] |
CCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCCCCc4ccccc4)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O | {
"ESOL (logS)": -23.825896600000004,
"LogP": 5.246400000000012,
"Molecular Weight": 1063.3329999999996,
"QED": 0.04690071079888617
} | C56H90N2O17 | ['[1*]C(=O)CC', '[3*]O[3*]', '[13*][C@H]1C[C@@](C)(O)[C@@H]([15*])[C@H](C)O1', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@@H]([15*])[C@H]([15*])[C@H]1O', '[3*]O[3*]', '[15*][C@@H]1[C@@H]([15*])[C@@H]([15*])C[C@@H](C)[C@@H]([15*])/C=C/[C@@H]([15*])[C@@H](O)C[C@@H](C)OC(=O)C[C@H]1[15*]', '[3*]OC', '[3*]O[3*]', '[1*]C(=O)CC', ... | [['[1*]C(=O)CC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@H]1C[C@@](C)(O)[C@@H]([15*])[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@@H]([15*])[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1C[C@@... |
CS(=O)(=O)c1nc2cc(Cl)c(Cl)cc2nc1NC1CCCc2ccccc21 | {
"ESOL (logS)": -7.325137400000004,
"LogP": 4.829600000000004,
"Molecular Weight": 422.3370000000002,
"QED": 0.654796834784052
} | C19H17Cl2N3O2S | ['[14*]c1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O', '[5*]NC1CCCc2ccccc21'] | [['[5*]NC1CCCc2ccccc21', '[14*]c1nc2cc(Cl)c(Cl)cc2nc1S(C)(=O)=O', ['5', '14']]] |
O=C1NCCCc2[nH]c(-c3ccc(C(F)(F)F)cc3F)nc21 | {
"ESOL (logS)": -4.091852800000001,
"LogP": 2.9106000000000005,
"Molecular Weight": 313.254,
"QED": 0.7954255688861298
} | C14H11F4N3O | ['[14*]c1nc2c([nH]1)CCCNC2=O', '[16*]c1ccc([16*])c(F)c1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[14*]c1nc2c([nH]1)CCCNC2=O', '[16*]c1ccc([16*])c(F)c1', ['14', '16']]] |
CCCC[C@H](NC(=O)c1ccc2cc(OS(=O)(=O)O)ccc2c1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | {
"ESOL (logS)": -26.192349600000004,
"LogP": 2.4823000000000066,
"Molecular Weight": 999.1129999999997,
"QED": 0.0338721351338438
} | C49H58N8O13S | ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2cc([16*])ccc2c1', '[3*]OS(=O)(=O)O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[4*][C@@H](... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC', '[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*])CCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['... |
CCOC(=O)C1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1 | {
"ESOL (logS)": -5.1802323999999995,
"LogP": 1.3127999999999995,
"Molecular Weight": 314.38200000000006,
"QED": 0.7909436222847047
} | C15H26N2O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C... |
O=C(NCc1ccc(F)cc1)Nc1ncc([N+](=O)[O-])s1 | {
"ESOL (logS)": -5.757577599999999,
"LogP": 2.5121,
"Molecular Weight": 296.283,
"QED": 0.6687837909630538
} | C11H9FN4O3S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[14*]c1ncc([N+](=O)[O-])s1'] | [['[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*]', '[14*]c1ncc([N+](=O)[O-])s1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COc1cc2ccc3cc2cc1CCCCCCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1 | {
"ESOL (logS)": -12.5214106,
"LogP": 4.441700000000003,
"Molecular Weight": 766.958,
"QED": 0.3518519769072635
} | C40H54N4O9S | ['[3*]OC', '[13*][C@@H]1NC(=O)OCCCCCCc2cc3cc(ccc3cc2[16*])[C@]2([15*])C[C@@H]([13*])N(C2)C1=O', '[8*]C(C)(C)C', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])C[C@H]1C1CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*][C@@H]1NC(=O)OCCCCCCc2cc3cc(ccc3cc2[16*])[C@]2([15*])C[C@@H]([13*])N(C2)C1=O', ['3', '15']], ['[3*]OC', '[13*][C@@H]1NC(=O)OCCCCCCc2cc3cc(ccc3cc2[16*])[C@]2([15*])C[C@@H]([13*])N(C2)C1=O', ['3', '16']], ['[15*]C1([... |
O=C(NCCc1cccc(F)c1)c1cncn1-c1ccccc1 | {
"ESOL (logS)": -7.073789800000002,
"LogP": 2.983900000000001,
"Molecular Weight": 309.344,
"QED": 0.787387583005633
} | C18H16FN3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc(F)c1', '[9*]n1cncc1[14*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cncc1[14*]', ['6', '14']], ['[4*]CC[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[9*]n1cncc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
Cc1ccc(C)c(NC(=S)N=Nc2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1 | {
"ESOL (logS)": -7.750637600000005,
"LogP": 4.002340000000003,
"Molecular Weight": 487.60700000000037,
"QED": 0.4253435163503267
} | C22H25N5O4S2 | ['[16*]c1cc(C)ccc1C', '[5*]NC(=S)N=Nc1c(O)n(C)c2ccc(S([12*])(=O)=O)cc12', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[5*]NC(=S)N=Nc1c(O)n(C)c2ccc(S([12*])(=O)=O)cc12', ['5', '12']], ['[5*]NC(=S)N=Nc1c(O)n(C)c2ccc(S([12*])(=O)=O)cc12', '[16*]c1cc(C)ccc1C', ['5', '16']]] |
O=C(C[C@H](O)c1ccccc1)Nc1cccc(N2CCCCCC2)c1 | {
"ESOL (logS)": -7.909792200000003,
"LogP": 4.1292000000000035,
"Molecular Weight": 338.4510000000002,
"QED": 0.8617406401681295
} | C21H26N2O2 | ['[1*]C(=O)C[C@@H]([8*])O', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N1CCCCCC1'] | [['[1*]C(=O)C[C@@H]([8*])O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N1CCCCCC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[C@@H]([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
O=C(CCCC[C@@H]1CCSS1)Nc1ccc2c(c1)C(=O)O[C@H](C(=O)O)C2 | {
"ESOL (logS)": -9.1524514,
"LogP": 3.505300000000001,
"Molecular Weight": 395.50200000000024,
"QED": 0.41452519208939703
} | C18H21NO5S2 | ['[1*]C(=O)CCCC[8*]', '[13*][C@@H]1CCSS1', '[5*]N[5*]', '[13*][C@@H]1Cc2ccc([16*])cc2C(=O)O1', '[6*]C(=O)O'] | [['[1*]C(=O)CCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@@H]1Cc2ccc([16*])cc2C(=O)O1', ['5', '16']], ['[6*]C(=O)O', '[13*][C@@H]1Cc2ccc([16*])cc2C(=O)O1', ['6', '13']], ['[1*]C(=O)CCCC[8*]', '[13*][C@@H]1CCSS1', ['8', '13']]] |
CCCCCCCCCCCCC(=O)NCCN(C)C | {
"ESOL (logS)": -14.270201600000002,
"LogP": 3.9752000000000027,
"Molecular Weight": 284.488,
"QED": 0.48941890622586287
} | C17H36N2O | ['[1*]C(=O)CCCCCCCCCCCC', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N(C)C'] | [['[1*]C(=O)CCCCCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']]] |
CN(Cc1nnc2n1CCC2)C(=O)c1ccc2c(c1)CCO2 | {
"ESOL (logS)": -4.4815272,
"LogP": 1.4313999999999998,
"Molecular Weight": 298.34600000000006,
"QED": 0.859885545638175
} | C16H18N4O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nnc2n1CCC2', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCO2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCO2', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc2n1CCC2', ['8', '14']]] |
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@H]2N1/C(S)=N\c1ccccc1 | {
"ESOL (logS)": -5.4126236000000025,
"LogP": 0.6787000000000023,
"Molecular Weight": 469.52300000000014,
"QED": 0.19226447242887276
} | C22H23N5O5S | ['[3*]OC', '[15*][C@@H]1C2=C(C(=O)C(C)=C(N)C2=O)N2C[C@H]3[C@@H](N3/C(S)=N\\c3ccccc3)[C@]12[15*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(N)=O'] | [['[1*]C(N)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[15*][C@@H]1C2=C(C(=O)C(C)=C(N)C2=O)N2C[C@H]3[C@@H](N3/C(S)=N\\c3ccccc3)[C@]12[15*]', ['3', '13']], ['[4*]C[8*]', '[15*][C@@H]1C2=C(C(=O)C(C)=C(N)C2=O)N2C[C@H]3[C@@H](N3/C(S)=N\\c3ccccc3)[C@]12[15*]', ['8', '15']]] |
CCN(CC)CC#CC(OC)(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -8.524843400000002,
"LogP": 3.921800000000003,
"Molecular Weight": 307.437,
"QED": 0.750017438887791
} | C21H25NO | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC#CC([4*])([8*])[8*]', '[3*]OC', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]OC', '[4*]CC#CC([4*])([8*])[8*]', ['3', '4']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC#CC([4*])([8*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC#CC([4*])([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]CC#CC([4*])([8*])[8*]', '[16*]c1ccccc1', ['8', '16'... |
CCC(=O)Nc1cccc(NC(=O)COc2ccccc2OC)c1C | {
"ESOL (logS)": -8.869709600000002,
"LogP": 3.369620000000002,
"Molecular Weight": 342.3950000000001,
"QED": 0.8086983335857323
} | C19H22N2O4 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C'... |
CC(NC(=O)c1n[nH]c2ccccc12)C(=O)N1CCOCC1C1CC1 | {
"ESOL (logS)": -5.357591800000001,
"LogP": 1.3186,
"Molecular Weight": 342.39900000000017,
"QED": 0.877162643268246
} | C18H22N4O3 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12', ['6', '14']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
O=C(/C=C/c1ccc(-c2ccncc2)cc1Cl)NO | {
"ESOL (logS)": -5.273161399999999,
"LogP": 2.9206000000000003,
"Molecular Weight": 274.707,
"QED": 0.5138475274081653
} | C14H11ClN2O2 | ['[7*]=CC(=O)NO', '[7*]=Cc1ccc([16*])cc1Cl', '[16*]c1ccncc1'] | [['[7*]=CC(=O)NO', '[7*]=Cc1ccc([16*])cc1Cl', ['7', '7']], ['[7*]=Cc1ccc([16*])cc1Cl', '[16*]c1ccncc1', ['16', '16']]] |
CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1sccc1C | {
"ESOL (logS)": -7.954221600000003,
"LogP": 4.854720000000004,
"Molecular Weight": 412.54000000000013,
"QED": 0.5704888726327262
} | C20H20N4O2S2 | ['[1*]C(=O)CCC', '[5*]N1c2ccccc2-c2nnc([14*])nc2O[C@H]1[13*]', '[11*]SC', '[14*]c1sccc1C'] | [['[1*]C(=O)CCC', '[5*]N1c2ccccc2-c2nnc([14*])nc2O[C@H]1[13*]', ['1', '5']], ['[11*]SC', '[5*]N1c2ccccc2-c2nnc([14*])nc2O[C@H]1[13*]', ['11', '14']], ['[5*]N1c2ccccc2-c2nnc([14*])nc2O[C@H]1[13*]', '[14*]c1sccc1C', ['13', '14']]] |
CSc1nc2c(c(OC(=O)c3cccc(C)c3)n1)CCCC2 | {
"ESOL (logS)": -5.950441600000002,
"LogP": 3.6049200000000026,
"Molecular Weight": 314.41000000000014,
"QED": 0.4920057497759703
} | C17H18N2O2S | ['[11*]SC', '[14*]c1nc([14*])c2c(n1)CCCC2', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[14*]c1nc([14*])c2c(n1)CCCC2', ['3', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[11*]SC', '[14*]c1nc([14*])c2c(n1)CCCC2', ['11', '14']]] |
Cc1nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2nc1C | {
"ESOL (logS)": -5.573614800000001,
"LogP": 2.9053400000000016,
"Molecular Weight": 335.36300000000006,
"QED": 0.7965627429217097
} | C19H17N3O3 | ['[16*]c1ccc2nc(C)c(C)nc2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2nc(C)c(C)nc2c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CCN(CC)C1Cc2ccc(O)c(O)c2C1 | {
"ESOL (logS)": -4.303343999999999,
"LogP": 1.9068,
"Molecular Weight": 221.29999999999998,
"QED": 0.7662035040581882
} | C13H19NO2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[15*]C1Cc2ccc(O)c(O)c2C1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1Cc2ccc(O)c(O)c2C1', ['5', '15']]] |
CCCN1C(=O)C(=O)c2cc(Br)ccc21 | {
"ESOL (logS)": -4.354974,
"LogP": 2.3884000000000007,
"Molecular Weight": 268.11,
"QED": 0.7721358445726543
} | C11H10BrNO2 | ['CCCN1C(=O)C(=O)c2cc(Br)ccc21'] | [] |
CCC(NC(=O)N1CCOCC1)c1ccc(OC)cc1 | {
"ESOL (logS)": -5.6402854,
"LogP": 2.1881000000000004,
"Molecular Weight": 278.352,
"QED": 0.9181881615322844
} | C15H22N2O3 | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(NCCCC#N)c1ccc(S(C)(=O)=O)c(F)c1 | {
"ESOL (logS)": -7.088662599999999,
"LogP": 2.18358,
"Molecular Weight": 284.356,
"QED": 0.8128574052090982
} | C13H17FN2O2S | ['[4*]C([8*])C', '[5*]N[5*]', '[4*]CCCC#N', '[16*]c1ccc(S(C)(=O)=O)c(F)c1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC#N', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc(S(C)(=O)=O)c(F)c1', ['8', '16']]] |
NC(=O)C1CN(C(=O)NCCc2ccccc2)CCO1 | {
"ESOL (logS)": -4.2680328,
"LogP": 0.12480000000000047,
"Molecular Weight": 277.32400000000007,
"QED": 0.8197973594733734
} | C14H19N3O3 | ['[6*]C(N)=O', '[5*]N1CCOC([13*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCOC([13*])C1', ['6', '13']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCC1(O)CCOc2ccccc21)c1ccc(F)cc1F | {
"ESOL (logS)": -5.1995904,
"LogP": 2.3648999999999996,
"Molecular Weight": 319.307,
"QED": 0.9129954126141361
} | C17H15F2NO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC1(O)CCOc2ccccc21', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC1(O)CCOc2ccccc21', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']]] |
C[NH+]1CCN(Cc2ccc(-c3ncnn3CC3CCCCC3)cc2)CC1 | {
"ESOL (logS)": -6.577127400000001,
"LogP": 1.8556999999999992,
"Molecular Weight": 354.5220000000002,
"QED": 0.8906596434993269
} | C21H32N5+ | ['[5*]N1CC[NH+](C)CC1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1ncnc1[14*]', '[8*]C[8*]', '[15*]C1CCCCC1'] | [['[4*]C[8*]', '[5*]N1CC[NH+](C)CC1', ['4', '5']], ['[8*]C[8*]', '[9*]n1ncnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1ncnc1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1cccc2ncccc12 | {
"ESOL (logS)": -7.3403712000000025,
"LogP": 3.8118000000000025,
"Molecular Weight": 419.50600000000014,
"QED": 0.5445403732269988
} | C23H21N3O3S | ['[3*]OC', '[16*]c1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1cccc2ncccc12'] | [['[3*]OC', '[16*]c1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1cccc2ncccc12', ['3', '16']]] |
O=C(NCc1ccc(Br)cc1Cl)c1ccco1 | {
"ESOL (logS)": -6.096374200000001,
"LogP": 3.6255000000000015,
"Molecular Weight": 314.56600000000003,
"QED": 0.9398346692851062
} | C12H9BrClNO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Br)cc1Cl', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1Cl', ['8', '16']]] |
CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)C1CCCCC1 | {
"ESOL (logS)": -6.998079600000003,
"LogP": 3.7653200000000027,
"Molecular Weight": 326.44000000000017,
"QED": 0.9297248621734526
} | C20H26N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cc2ccc(C)cc2[nH]c1=O', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cc2ccc(C)cc2[nH]c1=O', ['8', '16']]] |
COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2ccc(NCc3ccc(C(F)(F)F)cc3)cc2NC(=S)C1c1ccc(Cl)cc1 | {
"ESOL (logS)": -13.9801298,
"LogP": 8.475000000000001,
"Molecular Weight": 658.529,
"QED": 0.1534546781669365
} | C32H24Cl2F3N3O3S | ['[3*]OC', '[1*]C(=O)C([8*])[8*]', '[16*]c1ccc(Cl)cc1', '[10*]N1C(=O)c2ccc([16*])cc2NC(=S)C1[13*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C([8*])[8*]', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[10*]N1C(=O)c2ccc([16*])cc2NC(=S)C1[13*]', ['5', '16']], ['[1*]C(=O)C([8*])[8*]', '[10*]N1C(=O)c2ccc([16*])cc2NC(=S)C1[13*]', ['8', '10']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[4*]C[8*]', '[... |
O=C1CN(C(=O)C2CCCN2C(=O)c2ccco2)CCN1 | {
"ESOL (logS)": -2.6969413999999996,
"LogP": -0.15740000000000037,
"Molecular Weight": 291.307,
"QED": 0.8207060473420976
} | C14H17N3O4 | ['[5*]N1CCNC(=O)C1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)n1 | {
"ESOL (logS)": -10.921226100000002,
"LogP": 3.1285700000000007,
"Molecular Weight": 533.5850000000003,
"QED": 0.17864555011492506
} | C28H31N5O6 | ['[3*]OC', '[14*]c1ccc([16*])c([14*])n1', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H](CO)C(C)(C)C', '[6*]C(=O)O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C(=N)N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])c([14*])n1', ['3', '14']], ['[4*][C@H](CO)C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C(=N)N)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c([14*])n1', ['6', '14']], ['[1*]C... |
Cc1ccc(-n2nc(C)c(/C=N/OCc3ccc(Cl)nc3)c2S(=O)(=O)c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -10.839483600000005,
"LogP": 5.060140000000005,
"Molecular Weight": 498.96700000000016,
"QED": 0.1537431709336718
} | C24H20ClFN4O3S | ['[16*]c1ccc(C)cc1', '[3*]O/N=C/c1c(C)nn([9*])c1S(=O)(=O)c1ccc(F)cc1', '[4*]C[8*]', '[16*]c1ccc(Cl)nc1'] | [['[3*]O/N=C/c1c(C)nn([9*])c1S(=O)(=O)c1ccc(F)cc1', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccc(Cl)nc1', ['8', '16']], ['[3*]O/N=C/c1c(C)nn([9*])c1S(=O)(=O)c1ccc(F)cc1', '[16*]c1ccc(C)cc1', ['9', '16']]] |
Nc1cc(CO)cc(Br)c1-c1ccc(O)cc1 | {
"ESOL (logS)": -4.572323600000001,
"LogP": 2.8962000000000003,
"Molecular Weight": 294.14799999999997,
"QED": 0.7460635706332864
} | C13H12BrNO2 | ['[16*]c1cc(N)c([16*])c(Br)c1', '[8*]CO', '[16*]c1ccc(O)cc1'] | [['[8*]CO', '[16*]c1cc(N)c([16*])c(Br)c1', ['8', '16']], ['[16*]c1cc(N)c([16*])c(Br)c1', '[16*]c1ccc(O)cc1', ['16', '16']]] |
C=CC(/C=C/c1ccc(OC)cc1)c1cccc(OC)c1 | {
"ESOL (logS)": -8.838959400000002,
"LogP": 4.686800000000004,
"Molecular Weight": 280.367,
"QED": 0.7148052094725068
} | C19H20O2 | ['[7*]=CC([8*])C=C', '[7*]=Cc1ccc([16*])cc1', '[3*]OC', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[7*]=CC([8*])C=C', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[7*]=CC([8*])C=C', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CN(CC(=O)NCCc1ccccn1)S(=O)(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -7.624761599999999,
"LogP": 1.2000999999999988,
"Molecular Weight": 351.4030000000001,
"QED": 0.8129095940489791
} | C16H18FN3O3S | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccccn1', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
NCCCOc1c(Br)cc(Br)cc1C/C(=N/O)C(=O)NCCc1ccc(Cl)cc1 | {
"ESOL (logS)": -12.831831000000003,
"LogP": 4.324200000000003,
"Molecular Weight": 547.6750000000003,
"QED": 0.1786430972235748
} | C20H22Br2ClN3O3 | ['[4*]CCCN', '[3*]O[3*]', '[16*]c1cc(Br)cc(Br)c1[16*]', '[1*]C(=O)/C(C[8*])=N\\O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)/C(C[8*])=N\\O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCN', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Br)cc(Br)c1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)/C(C[8*])=N\\O', '[16*]c1cc(Br)cc(Br)c1[16*]', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COc1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1 | {
"ESOL (logS)": -5.313545000000001,
"LogP": 3.841300000000002,
"Molecular Weight": 285.73,
"QED": 0.8514885547883024
} | C16H12ClNO2 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1C(=O)Nc2cc(Cl)ccc21'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C1C(=O)Nc2cc(Cl)ccc21', ['7', '7']]] |
COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CCN(C(=O)CCc1ccccc1)C2 | {
"ESOL (logS)": -10.457454200000004,
"LogP": 4.645900000000004,
"Molecular Weight": 447.5060000000003,
"QED": 0.5728179656563576
} | C27H26FNO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]CC(=O)O', '[5*]N1CCc2c([16*])ccc(F)c2C1', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCc2c([16*])ccc(F)c2C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CC(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCc2c([16*])ccc(F)c2C1', ['16', '16']]] |
COC(=O)c1cccc(CNC(=O)c2cn(C)nc2C(C)(C)C)c1 | {
"ESOL (logS)": -5.979826000000001,
"LogP": 2.4342000000000006,
"Molecular Weight": 329.4000000000001,
"QED": 0.8745052527959546
} | C18H23N3O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1nn(C)cc1[16*]', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc(... |
OCCCCCC(O)c1ccc(-c2ccc(Cl)cc2Cl)cc1 | {
"ESOL (logS)": -10.164719400000003,
"LogP": 5.246500000000004,
"Molecular Weight": 339.26200000000006,
"QED": 0.6768301883602559
} | C18H20Cl2O2 | ['[8*]C(O)CCCCCO', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(Cl)cc1Cl'] | [['[8*]C(O)CCCCCO', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc(Cl)cc1Cl', ['16', '16']]] |
O=C(NCCC(=O)N1CCCc2ccccc21)c1ccc(F)cc1 | {
"ESOL (logS)": -6.468250200000002,
"LogP": 2.9250000000000016,
"Molecular Weight": 326.37100000000004,
"QED": 0.9390210898314421
} | C19H19FN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCc2ccccc21', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
O=C(NCCCn1cnc2ccccc21)c1ccnc(-n2ccnc2)c1 | {
"ESOL (logS)": -7.5010158,
"LogP": 2.4371,
"Molecular Weight": 346.39400000000006,
"QED": 0.5440622754390636
} | C19H18N6O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cnc2ccccc21', '[14*]c1cc([16*])ccn1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1cnc2ccccc21', ['8', '9']], ['[9*]n1ccnc1', '[14*]c1cc([16*])ccn1', ['9', '14']]] |
CN(CCCNC(=O)c1cccc2cn[nH]c12)S(C)(=O)=O | {
"ESOL (logS)": -6.1700957999999995,
"LogP": 0.5741999999999998,
"Molecular Weight": 310.3790000000001,
"QED": 0.7627557219584885
} | C13H18N4O3S | ['[5*]N([5*])C', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2cn[nH]c12', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1cccc2cn[nH]c12', ['6', '16']]] |
CCC(NC(=O)C(C)NC(N)=O)c1ccc(OC)cc1 | {
"ESOL (logS)": -6.447066999999999,
"LogP": 1.3193,
"Molecular Weight": 279.34,
"QED": 0.7327551628934191
} | C14H21N3O3 | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(N)=O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)(C)c1ccc(Cn2nnc3c(O)nc(C4CCCN(C(=O)Cc5cccs5)C4)nc32)cc1 | {
"ESOL (logS)": -8.686151600000006,
"LogP": 4.282900000000004,
"Molecular Weight": 490.6330000000003,
"QED": 0.4484448831776161
} | C26H30N6O2S | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1nnc2c(O)nc([14*])nc21', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[8*]C[8*]', '[9*]n1nnc2c(O)nc([14*])nc21', ['8', '9']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nnc2c(O)nc([14*])nc21', '[5*]N1CCCC([15*])... |
O=C(/C=C/c1ccccc1)Nc1cc(NC(=O)/C=C/c2ccccc2)cc(C(=O)O)c1 | {
"ESOL (logS)": -10.134977000000001,
"LogP": 4.688600000000003,
"Molecular Weight": 412.44500000000016,
"QED": 0.4907844089112737
} | C25H20N2O4 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', '[6*]C(=O)O'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', ['7', '7']]... |
CCCn1c(C)nnc1SC(C)C(=O)NC1(C#N)CCCCC1 | {
"ESOL (logS)": -7.674431400000002,
"LogP": 2.8198000000000016,
"Molecular Weight": 335.4770000000002,
"QED": 0.8082187550824894
} | C16H25N5OS | ['[8*]CCC', '[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[15*]C1(C#N)CCCCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C#N)CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[8*]CCC', '[9*]n1c([14*])nnc1C', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
O=C(O)c1cccc(/C=N/OCCCNCc2cc(=O)[nH]c(=O)[nH]2)c1 | {
"ESOL (logS)": -8.1711606,
"LogP": 0.29179999999999995,
"Molecular Weight": 346.34299999999996,
"QED": 0.2926007856286292
} | C16H18N4O5 | ['[6*]C(=O)O', '[3*]O/N=C/c1cccc([16*])c1', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc(=O)[nH]c(=O)[nH]1'] | [['[3*]O/N=C/c1cccc([16*])c1', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[3*]O/N=C/c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc(=O)[nH]c(=O)[nH]1', ['8', '14']]] |
COCCC(Cc1cccc(Br)c1)C(=O)NC1CC1 | {
"ESOL (logS)": -8.686077800000001,
"LogP": 2.922900000000001,
"Molecular Weight": 326.2340000000001,
"QED": 0.8366290643813507
} | C15H20BrNO2 | ['[3*]OC', '[1*]C(=O)C(C[8*])CC[4*]', '[16*]c1cccc(Br)c1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C(C[8*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C(C[8*])CC[4*]', ['3', '4']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C(C[8*])CC[4*]', '[16*]c1cccc(Br)c1', ['8', '16']]] |
CC1(c2ccccc2)CN(C(=O)c2ccc(-n3ccnn3)cc2)CCO1 | {
"ESOL (logS)": -5.5628302000000005,
"LogP": 2.655100000000001,
"Molecular Weight": 348.4060000000001,
"QED": 0.7300566899202134
} | C20H20N4O2 | ['[5*]N1CCOC([13*])(C)C1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1ccnn1', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[5*]N1CCOC([13*])(C)C1', '[16*]c1ccccc1', ['13', '16']]] |
Cc1ccc(OCC(=O)Nc2ccc(N3CCOCC3)nc2)cc1C | {
"ESOL (logS)": -6.868848400000001,
"LogP": 2.5525400000000005,
"Molecular Weight": 341.4110000000001,
"QED": 0.9054211577501157
} | C19H23N3O3 | ['[16*]c1ccc(C)c(C)c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N1CCOCC1'] | [['[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(C)c(C)c1', ['3', '16']], ['[5*]N1CCOCC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']]] |
Cc1ccccc1/C=N/NC(=O)c1ccc(-c2cc(=O)c3ccccc3o2)cc1 | {
"ESOL (logS)": -7.696359400000002,
"LogP": 4.532320000000003,
"Molecular Weight": 382.4190000000001,
"QED": 0.4162469443430278
} | C24H18N2O3 | ['[6*]C(=O)N/N=C/c1ccccc1C', '[16*]c1ccc([16*])cc1', '[14*]c1cc(=O)c2ccccc2o1'] | [['[6*]C(=O)N/N=C/c1ccccc1C', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cc(=O)c2ccccc2o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cc2c(cc1S(=O)(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)n(C)c(=O)n2C | {
"ESOL (logS)": -6.067325800000001,
"LogP": 1.7840399999999996,
"Molecular Weight": 441.5130000000002,
"QED": 0.5217814678644902
} | C21H23N5O4S | ['[12*]S(=O)(=O)c1cc2c(cc1C)n(C)c(=O)n2C', '[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc2c(cc1C)n(C)c(=O)n2C', ['5', '12']], ['[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', ['5', '16']], ['[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1', ['9', '16']]] |
COc1ccc(C)cc1C[NH+]1C[C@@H](c2cc[nH]n2)[C@H](c2ccccc2)C1 | {
"ESOL (logS)": -7.132990600000001,
"LogP": 2.69282,
"Molecular Weight": 348.4700000000001,
"QED": 0.7444190114212818
} | C22H26N3O+ | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[4*]C[8*]', '[5*][NH+]1C[C@@H]([15*])[C@H]([15*])C1', '[14*]c1cc[nH]n1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*][NH+]1C[C@@H]([15*])[C@H]([15*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1[16*]', ['8', '16']], ['[14*]c1cc[nH]n1', '[5*][NH+]1C[C@@H]([15*])[C@H]([15*])C1', ['14', '15']], ['[5*][NH+]1C[C@@H]([15*])[C@H]([15*])C1', '[16*]c1ccccc1', ['15', '16... |
C[C@@]1(c2cc(CNCCC(F)(F)F)c(F)cc2F)CCSC(N)=N1 | {
"ESOL (logS)": -7.736167400000001,
"LogP": 3.6736000000000013,
"Molecular Weight": 367.3870000000001,
"QED": 0.6167047555291102
} | C15H18F5N3S | ['[13*][C@]1(C)CCSC(N)=N1', '[16*]c1cc([16*])c(F)cc1F', '[4*]C[8*]', '[5*]N[5*]', '[4*]CCC(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc([16*])c(F)cc1F', ['8', '16']], ['[13*][C@]1(C)CCSC(N)=N1', '[16*]c1cc([16*])c(F)cc1F', ['13', '16']]] |
COc1ccc(C2=NN(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)C2)c(OC)c1 | {
"ESOL (logS)": -9.936221200000006,
"LogP": 6.366300000000005,
"Molecular Weight": 427.33100000000024,
"QED": 0.47483882317383913
} | C23H20Cl2N2O2 | ['[3*]OC', '[13*]C1CC(c2ccc([16*])cc2[16*])=NN1c1ccc(Cl)cc1', '[16*]c1ccc(Cl)cc1', '[3*]OC'] | [['[3*]OC', '[13*]C1CC(c2ccc([16*])cc2[16*])=NN1c1ccc(Cl)cc1', ['3', '16']], ['[3*]OC', '[13*]C1CC(c2ccc([16*])cc2[16*])=NN1c1ccc(Cl)cc1', ['3', '16']], ['[13*]C1CC(c2ccc([16*])cc2[16*])=NN1c1ccc(Cl)cc1', '[16*]c1ccc(Cl)cc1', ['13', '16']]] |
CCC(C)NC(=O)CCC(O)c1ccc(OC)c(C)c1 | {
"ESOL (logS)": -8.1432656,
"LogP": 2.7319200000000006,
"Molecular Weight": 279.38,
"QED": 0.8065566412998407
} | C16H25NO3 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)CCC([8*])O', '[16*]c1ccc([16*])c(C)c1', '[3*]OC'] | [['[1*]C(=O)CCC([8*])O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([8*])O', '[16*]c1ccc([16*])c(C)c1', ['8', '16']]] |
Cc1ccsc1-c1cc(NC(=O)c2ccco2)[nH]n1 | {
"ESOL (logS)": -5.432474999999999,
"LogP": 3.29192,
"Molecular Weight": 273.317,
"QED": 0.7688267845436768
} | C13H11N3O2S | ['[14*]c1sccc1C', '[14*]c1cc([14*])[nH]n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[14*]c1sccc1C', '[14*]c1cc([14*])[nH]n1', ['14', '14']]] |
CC(OC(=O)c1sccc1-c1ccccc1)C(=O)NC1CC1 | {
"ESOL (logS)": -7.206012800000002,
"LogP": 3.2390000000000017,
"Molecular Weight": 315.3940000000001,
"QED": 0.861860740702374
} | C17H17NO3S | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[16*]c1ccccc1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[14*]c1sccc1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
COc1ccc(NC(=O)c2ccnc3ccccc23)cc1C | {
"ESOL (logS)": -6.005091200000001,
"LogP": 3.804120000000002,
"Molecular Weight": 292.3380000000001,
"QED": 0.798423404784781
} | C18H16N2O2 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccnc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccnc2ccccc12', ['6', '16']]] |
CCOc1ccc(-c2nnc(SCC(C)C(C)=O)n2N)cc1 | {
"ESOL (logS)": -7.9747156,
"LogP": 2.3747999999999996,
"Molecular Weight": 320.418,
"QED": 0.6227468002289929
} | C15H20N4O2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nnc([14*])n1N', '[11*]S[11*]', '[4*]CC(C)C(C)=O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(C)C(C)=O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[14*]c1nnc([14*])n1N', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
OCCn1cnc2c(NCc3cccc(I)c3)ncnc21 | {
"ESOL (logS)": -6.7445038,
"LogP": 2.0353,
"Molecular Weight": 395.204,
"QED": 0.6471683074246657
} | C14H14IN5O | ['[8*]CCO', '[9*]n1cnc2c([14*])ncnc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(I)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[8*]CCO', '[9*]n1cnc2c([14*])ncnc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc(I)c1', ['8', '16']]] |
Cc1ccc(Nc2ncc(-c3cnc4ccc(N[C@H]5CC[C@H](N)CC5)nn34)cn2)nc1 | {
"ESOL (logS)": -7.412656600000001,
"LogP": 3.3151200000000003,
"Molecular Weight": 415.5050000000003,
"QED": 0.4541508742269004
} | C22H25N9 | ['[14*]c1ccc(C)cn1', '[5*]N[5*]', '[14*]c1ncc([16*])cn1', '[14*]c1ccc2ncc([14*])n2n1', '[5*]N[5*]', '[15*][C@H]1CC[C@H](N)CC1'] | [['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc2ncc([14*])n2n1', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H](N)CC1', ['5', '15']], ['[14*]c1ccc2ncc([14*])n2n1', '[14*]c1ncc([16*])cn1', ['14', '16']]] |
CCN(Cc1nc(C)no1)C(=O)c1csc(-c2cccs2)n1 | {
"ESOL (logS)": -7.183392800000002,
"LogP": 3.2253200000000017,
"Molecular Weight": 334.426,
"QED": 0.7161330617226916
} | C14H14N4O2S2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1nc(C)no1', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
C[C@@H]1CCC[C@H](NC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)C1 | {
"ESOL (logS)": -6.8599496,
"LogP": 2.3148,
"Molecular Weight": 353.4880000000001,
"QED": 0.8525409709713931
} | C17H27N3O3S | ['[15*][C@H]1CCC[C@@H](C)C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N(C)C'] | [['[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(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[15*][C@H]1CCC[C@@H](C)C1', ['5', '15']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
COCCn1c(=O)[nH]c(=O)c2c(-c3cccc4ccccc34)ccnc21 | {
"ESOL (logS)": -6.165100800000001,
"LogP": 2.5514,
"Molecular Weight": 347.3740000000001,
"QED": 0.6154117407191614
} | C20H17N3O3 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1c(=O)[nH]c(=O)c2c([16*])ccnc21', '[16*]c1cccc2ccccc12'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[9*]n1c(=O)[nH]c(=O)c2c([16*])ccnc21', ['8', '9']], ['[9*]n1c(=O)[nH]c(=O)c2c([16*])ccnc21', '[16*]c1cccc2ccccc12', ['16', '16']]] |
O=C(c1cc2ccccc2[nH]1)c1cc2cc(OC(=O)c3ccccc3C(=O)c3ccccc3)ccc2[nH]1 | {
"ESOL (logS)": -10.876120200000003,
"LogP": 6.3304000000000045,
"Molecular Weight": 484.51100000000014,
"QED": 0.1641433793281573
} | C31H20N2O4 | ['[6*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1', '[14*]c1cc2cc([16*])ccc2[nH]1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[14*]c1cc2cc([16*])ccc2[nH]1', ['3', '16']], ['[6*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1', ['6', '14']], ['[6*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1[16*]', ... |
O=C(Nc1ccncc1)c1cccc(NC(=O)c2ccc(F)cn2)c1 | {
"ESOL (logS)": -6.4550102,
"LogP": 3.120300000000001,
"Molecular Weight": 336.326,
"QED": 0.766572526989142
} | C18H13FN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(F)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(F)cn1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
COc1cccc(OCc2nn3c(-c4ccco4)nnc3s2)c1 | {
"ESOL (logS)": -6.958830600000001,
"LogP": 3.033400000000001,
"Molecular Weight": 328.353,
"QED": 0.5604252280243758
} | C15H12N4O3S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nn2c([14*])nnc2s1', '[14*]c1ccco1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[14*]c1nn2c([14*])nnc2s1', ['8', '14']], ['[14*]c1nn2c([14*])nnc2s1', '[14*]c1ccco1', ['14', '14']]] |
Cc1cncc(CN(C)C(=O)NC(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)n1 | {
"ESOL (logS)": -17.8635942,
"LogP": 4.3622200000000015,
"Molecular Weight": 681.838,
"QED": 0.13585811255959604
} | C38H47N7O5 | ['[14*]c1cncc(C)n1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[4*][C@@H](C[8*])C[C@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*... |
Cc1c[nH]nc1C1CCCN1S(=O)(=O)c1cn(C)cn1 | {
"ESOL (logS)": -4.1110562,
"LogP": 0.97742,
"Molecular Weight": 295.368,
"QED": 0.9144632106613801
} | C12H17N5O2S | ['[14*]c1n[nH]cc1C', '[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)c1cn(C)cn1'] | [['[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)c1cn(C)cn1', ['5', '12']], ['[5*]N1CCCC1[13*]', '[14*]c1n[nH]cc1C', ['13', '14']]] |
CCNC(=O)c1ccc(CNC(=O)NCC2CCCC(C)C2)cc1 | {
"ESOL (logS)": -7.933986000000001,
"LogP": 3.0618000000000016,
"Molecular Weight": 331.46000000000004,
"QED": 0.7495958706917765
} | C19H29N3O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCC(C)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', ... |
O=C(CN1CCN(Cc2cccs2)CC1)Nc1ccncc1 | {
"ESOL (logS)": -6.302488,
"LogP": 1.8993999999999998,
"Molecular Weight": 316.43,
"QED": 0.9151636788039997
} | C16H20N4OS | ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cccs1', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
COc1ccnc(C(=O)NC2CCCN(Cc3ccccc3)C2=O)c1 | {
"ESOL (logS)": -6.581305,
"LogP": 2.0111999999999997,
"Molecular Weight": 339.39500000000004,
"QED": 0.9044730027687016
} | C19H21N3O3 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N[5*]', '[10*]N1CCCC([15*])C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[10*]N1CCCC([15*])C1=O', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '14']], ['[8*]C[8*]', '[10*]N1CCCC([15*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(OCCCCCCCCOC(=O)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1 | {
"ESOL (logS)": -21.234511199999996,
"LogP": 10.143399999999994,
"Molecular Weight": 714.866,
"QED": 0.07760406825784578
} | C46H42N4O4 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCCCCCCC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1c2ccccc2c2cc([14*])ncc21', '[8*]C[8*]', '[16*]c1ccccc1', '[9*]n1c2ccccc2c2cc([14*])ncc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCCCCC[4*]', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1c2ccccc2c2cc([14*])ncc21', ['6', '14']], ['[1*]C([6*])=O', '[9*]n1c2ccccc2c2cc([14*])ncc21', ['6', '14']], ['[8*... |
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