smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(NC1CCCCC1NC(=O)C1CC1)C1CC1 | {
"ESOL (logS)": -4.938620399999999,
"LogP": 1.3499999999999992,
"Molecular Weight": 250.34199999999996,
"QED": 0.7910012486852198
} | C14H22N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1[15*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1[15*]', ['5', '15']], ['[5*]N[5*]', '[15*]C1CCCCC1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]21C | {
"ESOL (logS)": -6.543847000000003,
"LogP": 4.607600000000004,
"Molecular Weight": 416.9450000000003,
"QED": 0.6166116116190477
} | C24H29ClO4 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*]C1([15*])CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]21C', '[6*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1([15*])CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]21C', ['3', '4']], ['[6*]C(C)=O', '[15*]C1([15*])CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]21C', ['6', '15']]] |
CC(C)CC(CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O | {
"ESOL (logS)": -9.2677986,
"LogP": 2.8719,
"Molecular Weight": 348.4680000000001,
"QED": 0.5537507339596295
} | C18H24N2O3S | ['[1*]C(=O)C(CS)CC(C)C', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C(CS)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
C[C@@H]1O[C@H](C)CN2c3c(cc4c(N5C[C@H](CN=[N+]=[N-])OC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 | {
"ESOL (logS)": -5.485086400000002,
"LogP": 1.4930999999999996,
"Molecular Weight": 528.4570000000003,
"QED": 0.2569579996983406
} | C22H21FN8O7 | ['[14*]c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31', '[10*]N1C[C@H]([13*])OC1=O', '[8*]CN=[N+]=[N-]'] | [['[8*]CN=[N+]=[N-]', '[10*]N1C[C@H]([13*])OC1=O', ['8', '13']], ['[10*]N1C[C@H]([13*])OC1=O', '[14*]c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31', ['10', '14']]] |
COc1ccc(NC(=O)C(C)Nc2ccn(C)n2)cc1OC | {
"ESOL (logS)": -6.821102,
"LogP": 1.8763999999999996,
"Molecular Weight": 304.3500000000001,
"QED": 0.8517626034920669
} | C15H20N4O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[14*]c1ccn(C)n1', '[3*]OC'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccn(C)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']]] |
CCOC(=O)c1c(NC2CCCC2)c2cc(F)ccc2[nH]c1=O | {
"ESOL (logS)": -6.3927496,
"LogP": 3.1984000000000012,
"Molecular Weight": 318.34799999999996,
"QED": 0.8493366995298933
} | C17H19FN2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1c([16*])c2cc(F)ccc2[nH]c1=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1c([16*])c2cc(F)ccc2[nH]c1=O', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1c([16*])c2cc(F)ccc2[nH]c1=O', ['6', '16']]] |
Cc1cc(C)c2c(CC(=O)NCCN3CCOCC3)coc2c1 | {
"ESOL (logS)": -6.4572264,
"LogP": 2.0405399999999996,
"Molecular Weight": 316.401,
"QED": 0.9170265899063651
} | C18H24N2O3 | ['[16*]c1coc2cc(C)cc(C)c12', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1coc2cc(C)cc(C)c12', ['8', '16']]] |
CSc1nnc(N)n1CC(=O)Nc1ccc(NC(C)=O)cc1 | {
"ESOL (logS)": -5.6093026,
"LogP": 1.1792999999999993,
"Molecular Weight": 320.3780000000001,
"QED": 0.7126111115367474
} | C13H16N6O2S | ['[11*]SC', '[9*]n1c([14*])nnc1N', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nnc1N', ['8', '9']], ['[11*]SC', '[9*]n1c([14*])nnc1N', ['11', '14']]] |
CC(=O)Nc1ccc(C(=O)NC2(C#N)CCCCC2)cc1 | {
"ESOL (logS)": -5.137957800000001,
"LogP": 2.601280000000001,
"Molecular Weight": 285.347,
"QED": 0.8951667050195311
} | C16H19N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1(C#N)CCCCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C#N)CCCCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCN(Cc1ccccc1F)C(=O)c1ccc(-n2cnnc2)cc1 | {
"ESOL (logS)": -7.2203068,
"LogP": 3.0687000000000015,
"Molecular Weight": 324.359,
"QED": 0.724597448937901
} | C18H17FN4O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1cnnc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[9*]n1cnnc1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCN(CC)C(=O)CNc1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -7.110540800000001,
"LogP": 3.2737000000000016,
"Molecular Weight": 275.179,
"QED": 0.8940040247333396
} | C12H16Cl2N2O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']]] |
Nc1cccc(-c2cc(=O)[nH]c(C3CCCCC3)n2)c1 | {
"ESOL (logS)": -4.5920416,
"LogP": 3.0668000000000015,
"Molecular Weight": 269.34799999999996,
"QED": 0.8229222885077663
} | C16H19N3O | ['[16*]c1cccc(N)c1', '[14*]c1cc(=O)[nH]c([14*])n1', '[15*]C1CCCCC1'] | [['[14*]c1cc(=O)[nH]c([14*])n1', '[15*]C1CCCCC1', ['14', '15']], ['[14*]c1cc(=O)[nH]c([14*])n1', '[16*]c1cccc(N)c1', ['14', '16']]] |
COc1ccc2ccccc2c1CCC(C)=O | {
"ESOL (logS)": -6.206504200000001,
"LogP": 3.370000000000002,
"Molecular Weight": 228.29099999999994,
"QED": 0.8015823313615686
} | C15H16O2 | ['[3*]OC', '[16*]c1ccc2ccccc2c1[16*]', '[8*]CCC(C)=O'] | [['[3*]OC', '[16*]c1ccc2ccccc2c1[16*]', ['3', '16']], ['[8*]CCC(C)=O', '[16*]c1ccc2ccccc2c1[16*]', ['8', '16']]] |
CC(C)c1ccccc1OCc1nc(C(=O)NC2CC2)cs1 | {
"ESOL (logS)": -8.2665922,
"LogP": 3.737700000000002,
"Molecular Weight": 316.426,
"QED": 0.8830409194806973
} | C17H20N2O2S | ['[8*]C(C)C', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(C)C', '[16*]c1ccccc1[16*]', [... |
Nc1ccc2cccc(O[C@@H]3CCN(c4ccc5c(c4)OC(F)(F)O5)C3)c2n1 | {
"ESOL (logS)": -6.3789000000000025,
"LogP": 3.7962000000000025,
"Molecular Weight": 385.37000000000006,
"QED": 0.7397261111068648
} | C20H17F2N3O3 | ['[16*]c1cccc2ccc(N)nc12', '[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', '[16*]c1ccc2c(c1)OC(F)(F)O2'] | [['[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccc2ccc(N)nc12', ['3', '16']], ['[5*]N1CC[C@@H]([15*])C1', '[16*]c1ccc2c(c1)OC(F)(F)O2', ['5', '16']]] |
COC(=O)C1CCCN(C(=O)c2c[nH]nc2-c2cccc(Cl)c2)C1 | {
"ESOL (logS)": -5.622211400000001,
"LogP": 2.755300000000001,
"Molecular Weight": 347.80200000000013,
"QED": 0.8661549924109272
} | C17H18ClN3O3 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
COc1cccc(OCc2nc(C(=O)N3CCC(C)CC3)co2)c1 | {
"ESOL (logS)": -7.232989800000001,
"LogP": 3.1343000000000014,
"Molecular Weight": 330.38400000000007,
"QED": 0.8425135052018204
} | C18H22N2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1coc([14*])n1', '[1*]C([6*])=O', '[5*]N1CCC(C)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[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']], ['[1*]C([6*])=O', '[14*]c1coc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']]] |
CC(C)NC(=O)Nc1cccc(OCC(=O)N(C)C)c1 | {
"ESOL (logS)": -6.0025129999999995,
"LogP": 1.6834999999999998,
"Molecular Weight": 279.34,
"QED": 0.8612270224914452
} | C14H21N3O3 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']... |
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccn(-c2ccccc2)n1 | {
"ESOL (logS)": -8.633169,
"LogP": 3.307800000000001,
"Molecular Weight": 440.52500000000003,
"QED": 0.634765498326934
} | C22H24N4O4S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CCCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ccc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[9*]n1ccc([14*]... |
CC(C)CCN1CC2(CCCN(C(=O)c3cccnn3)C2)CCC1=O | {
"ESOL (logS)": -6.163170800000001,
"LogP": 2.3675000000000006,
"Molecular Weight": 344.4590000000002,
"QED": 0.8409180041641251
} | C19H28N4O2 | ['[8*]CCC(C)C', '[5*]N1CCCC2(CCC(=O)N([10*])C2)C1', '[1*]C([6*])=O', '[14*]c1cccnn1'] | [['[1*]C([6*])=O', '[5*]N1CCCC2(CCC(=O)N([10*])C2)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cccnn1', ['6', '14']], ['[8*]CCC(C)C', '[5*]N1CCCC2(CCC(=O)N([10*])C2)C1', ['8', '10']]] |
Cc1cccc(NC(=O)C2CC(=O)N(c3ccccc3C)C2)n1 | {
"ESOL (logS)": -5.408813,
"LogP": 2.6900400000000007,
"Molecular Weight": 309.3690000000001,
"QED": 0.9479255758312825
} | C18H19N3O2 | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1C', ['10', '16']]] |
CC(C)(C)C1CCC(OC(=O)CSc2ncn[nH]2)CC1 | {
"ESOL (logS)": -6.166315800000001,
"LogP": 3.044900000000001,
"Molecular Weight": 297.42400000000004,
"QED": 0.683125920361121
} | C14H23N3O2S | ['[8*]C(C)(C)C', '[15*]C1CCC([15*])CC1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncn[nH]1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCC([15*])CC1', ['3', '15']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)(C)C', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[11*]S[11*]', '[14*]c1ncn[nH]1', ['11', '14']]] |
O=C(COc1ccc(F)cc1F)Nc1ccc(Cn2ccnc2)cc1 | {
"ESOL (logS)": -8.111737600000001,
"LogP": 3.227100000000001,
"Molecular Weight": 343.333,
"QED": 0.7475825046733201
} | C18H15F2N3O2 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1F', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[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(F)cc1F', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCC1CCC(Oc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1 | {
"ESOL (logS)": -12.809168800000004,
"LogP": 5.378500000000004,
"Molecular Weight": 545.599,
"QED": 0.4127186967660494
} | C25H31F4N3O4S | ['[8*]CC', '[15*]C1CCC([15*])CC1', '[3*]O[3*]', '[14*]c1ccc([16*])c([14*])n1', '[8*]C(F)(F)F', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])c([14*])n1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC([15*])CC1', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[8*]C(F)(F)F', '... |
COc1ccc(CNC(=O)CCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1 | {
"ESOL (logS)": -8.898972100000002,
"LogP": 2.892990000000001,
"Molecular Weight": 427.4820000000002,
"QED": 0.5633270815490014
} | C21H21N3O5S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[9*]n1c(=S)[nH]c2cc3c(cc2c1=O)OCO3'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[8*]', '[9*]n1c(=S)[nH]c2cc3c(cc2c1=O)OCO3', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc2c(c1)/C(=N/NC(=S)N/N=C/c1ccccc1Br)C(=O)N2 | {
"ESOL (logS)": -6.013594400000001,
"LogP": 2.9119200000000003,
"Molecular Weight": 416.3040000000001,
"QED": 0.40866479120520716
} | C17H14BrN5OS | ['Cc1ccc2c(c1)/C(=N/NC(=S)N/N=C/c1ccccc1Br)C(=O)N2'] | [] |
CC1Cc2cc(CNCc3cc(=O)nc(N4CCCC4)[nH]3)ccc2O1 | {
"ESOL (logS)": -6.4381264,
"LogP": 1.9832999999999994,
"Molecular Weight": 340.4270000000001,
"QED": 0.8709486536368904
} | C19H24N4O2 | ['[16*]c1ccc2c(c1)CC(C)O2', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc(=O)nc([14*])[nH]1', '[5*]N1CCCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[14*]c1cc(=O)nc([14*])[nH]1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc(=O)nc([14*])[nH]1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)CC(C)O2', ['8', '16']]] |
Cc1ccc(NC(=S)Nc2ccc(-c3nc(Oc4cccc(C)c4)c4ccccc4n3)cc2)cc1 | {
"ESOL (logS)": -10.833300200000005,
"LogP": 7.514840000000006,
"Molecular Weight": 476.6050000000002,
"QED": 0.25595710448087255
} | C29H24N4OS | ['[16*]c1ccc(C)cc1', '[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nc([14*])c2ccccc2n1', '[3*]O[3*]', '[16*]c1cccc(C)c1'] | [['[3*]O[3*]', '[14*]c1nc([14*])c2ccccc2n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1nc([14*])c2ccccc2n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1ccc[nH]c1=O | {
"ESOL (logS)": -5.2103795999999996,
"LogP": 2.4794,
"Molecular Weight": 341.348,
"QED": 0.7632614031024977
} | C16H11N3O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc2c(c1)OCO2', '[16*]c1ccc[nH]c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O', ['6', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
Cc1occc1C(=O)Nc1ccccc1Br | {
"ESOL (logS)": -5.1285268,
"LogP": 3.6028200000000012,
"Molecular Weight": 280.121,
"QED": 0.9127320992895561
} | C12H10BrNO2 | ['[16*]c1ccoc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1Br'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Br', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']]] |
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC1(C(=O)O)C2CC3CC(C2)CC1C3 | {
"ESOL (logS)": -17.232662800000004,
"LogP": 0.8555000000000068,
"Molecular Weight": 750.9190000000001,
"QED": 0.10717710605407478
} | C38H50N6O8S | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[15*]C1([15*])C2CC3CC(C2)CC1C3', '[6*]C(=O)O'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['4', '5']], ['... |
CS(=O)(=O)N1CCN(C(=O)c2cc(-c3ccco3)[nH]n2)CC1 | {
"ESOL (logS)": -3.9189174,
"LogP": 0.38709999999999983,
"Molecular Weight": 324.3620000000001,
"QED": 0.8800646232319215
} | C13H16N4O4S | ['[12*]S(C)(=O)=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[14*]c1ccco1', ['14', '14']]] |
CC1CCC(N(C)C(=O)CNc2cc(-n3cnnn3)ccc2F)CC1 | {
"ESOL (logS)": -6.643494000000001,
"LogP": 2.2504,
"Molecular Weight": 346.41000000000014,
"QED": 0.8985624062738468
} | C17H23FN6O | ['[15*]C1CCC(C)CC1', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[9*]n1cnnn1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N([5*])C', '[15*]C1CCC(C)CC1', ['5', '15']], ['[9*]n1cnnn1', '[16*]c1ccc(F)c([16*])c1', ['9', '16']]] |
O=C(CN1CCOCC1)Nc1ccc2ccccc2c1 | {
"ESOL (logS)": -4.8016734,
"LogP": 2.1105,
"Molecular Weight": 270.33200000000005,
"QED": 0.9284751768497275
} | C16H18N2O2 | ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', '[5*]N[5*]', '[16*]c1ccc2ccccc2c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2ccccc2c1', ['5', '16']]] |
CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 | {
"ESOL (logS)": -11.232553000000003,
"LogP": 2.952000000000001,
"Molecular Weight": 418.51500000000027,
"QED": 0.6005444247774587
} | C21H26N2O5S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[1*]C(=O)C=[7*]', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ... |
NC(=O)c1ccc(CNC(=O)C2CCCN2C(=O)c2cccs2)o1 | {
"ESOL (logS)": -6.0892852,
"LogP": 1.3609999999999995,
"Molecular Weight": 347.396,
"QED": 0.8515896017422704
} | C16H17N3O4S | ['[6*]C(N)=O', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[6*]C(N)=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])... |
O=C1CS/C(=N\N=C\c2ccco2)N1Cc1cccc2ccccc12 | {
"ESOL (logS)": -7.092302000000002,
"LogP": 3.8983000000000025,
"Molecular Weight": 349.4150000000001,
"QED": 0.5301277622727234
} | C19H15N3O2S | ['[10*]N1C(=O)CS/C1=N\\N=C\\c1ccco1', '[8*]C[8*]', '[16*]c1cccc2ccccc12'] | [['[8*]C[8*]', '[10*]N1C(=O)CS/C1=N\\N=C\\c1ccco1', ['8', '10']], ['[8*]C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
Cc1nnc(SCC(=O)N2c3ccccc3CC2C)n1-c1ccccc1 | {
"ESOL (logS)": -7.026479400000002,
"LogP": 3.6456200000000027,
"Molecular Weight": 364.4740000000001,
"QED": 0.6633314378250693
} | C20H20N4OS | ['[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1c2ccccc2CC1C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2CC1C', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1C', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
N#Cc1c(-c2cccc(C(F)(F)F)c2)cc(NCCCN)n2c1nc1ccccc12 | {
"ESOL (logS)": -8.643951400000002,
"LogP": 4.805680000000002,
"Molecular Weight": 409.41500000000013,
"QED": 0.4640122271907169
} | C22H18F3N5 | ['[14*]c1cc([16*])c(C#N)c2nc3ccccc3n12', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[5*]N[5*]', '[4*]CCCN'] | [['[4*]CCCN', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c(C#N)c2nc3ccccc3n12', ['5', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1cc([16*])c(C#N)c2nc3ccccc3n12', '[16*]c1cccc([16*])c1', ['16', '16']]] |
COc1ccc(C)cc1[C@@H](C)NC(=O)N1CC[C@@H]1c1ccccc1 | {
"ESOL (logS)": -7.272797400000003,
"LogP": 4.221220000000003,
"Molecular Weight": 324.42400000000004,
"QED": 0.9145949061614782
} | C20H24N2O2 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC[C@@H]1[13*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC[C@@H]1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[16*]c1ccc(C)cc1[16*]', ['8', '16']], ['[5*]N1CC[C@@H]1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
Cc1ccc(CNC(=O)c2cc(Br)c[nH]2)o1 | {
"ESOL (logS)": -5.1948056,
"LogP": 2.60862,
"Molecular Weight": 283.125,
"QED": 0.9092629652877505
} | C11H11BrN2O2 | ['[14*]c1ccc(C)o1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(Br)c[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(Br)c[nH]1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
C#CCN(C(=O)CCc1nc(C2CCCC2)no1)c1nccs1 | {
"ESOL (logS)": -7.6856615999999995,
"LogP": 2.782700000000001,
"Molecular Weight": 330.41299999999995,
"QED": 0.761626822697855
} | C16H18N4O2S | ['[4*]CC#C', '[5*]N([5*])[5*]', '[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[15*]C1CCCC1', '[14*]c1nccs1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CCCC1', ['14', '15']]] |
O=C1C2CC(CN2Cc2cccnc2)N1c1ccccc1Cl | {
"ESOL (logS)": -5.524046600000002,
"LogP": 2.7247000000000012,
"Molecular Weight": 313.7880000000001,
"QED": 0.873978877860992
} | C17H16ClN3O | ['[5*]N1CC2CC1C(=O)N2[10*]', '[4*]C[8*]', '[16*]c1cccnc1', '[16*]c1ccccc1Cl'] | [['[4*]C[8*]', '[5*]N1CC2CC1C(=O)N2[10*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[5*]N1CC2CC1C(=O)N2[10*]', '[16*]c1ccccc1Cl', ['10', '16']]] |
Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OC(CN3C(=O)c4ccccc4C3=O)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].[Na+] | {
"ESOL (logS)": -1.3496317999999947,
"LogP": -12.50570000000001,
"Molecular Weight": 642.2940000000002,
"QED": 0.13017864067125887
} | C19H19N4Na3O13P2 | ['[9*]n1ccc(N)nc1=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[4*]C[8*]', '[3*]OP(=O)([O-])O[3*]', '[4*]C(C[8*])P(=O)([O-])[O-]', '[10*]N1C(=O)c2ccccc2C1=O', '[Na+]', '[Na+]', '[Na+]'] | [['[3*]OP(=O)([O-])O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)([O-])O[3*]', '[4*]C(C[8*])P(=O)([O-])[O-]', ['3', '4']], ['[4*]C(C[8*])P(=O)([O-])[O-]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1ccc(N)nc1=O', '[13*][C@@H]1O[C@H]([13*])[C... |
Cc1nn(C)c2ncc(NC(=O)NCC(C)(C)N3CCOCC3)cc12 | {
"ESOL (logS)": -5.370579600000001,
"LogP": 1.50902,
"Molecular Weight": 346.4350000000002,
"QED": 0.8765785273340634
} | C17H26N6O2 | ['[16*]c1cnc2c(c1)c(C)nn2C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([4*])(C)C', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])(C)C', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnc2c(c1)c(C)nn2C', ['5', '16']]] |
Cc1csc(NC(=O)c2cccc(Oc3cccnc3)c2)n1 | {
"ESOL (logS)": -6.785874800000002,
"LogP": 3.8911200000000026,
"Molecular Weight": 311.36600000000004,
"QED": 0.793616359724825
} | C16H13N3O2S | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CCC(C)C(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C[C@@H](C(C)(C)O)O2 | {
"ESOL (logS)": -8.446701400000006,
"LogP": 4.468800000000005,
"Molecular Weight": 422.4770000000002,
"QED": 0.46516698432185477
} | C25H26O6 | ['[6*]C(=O)C(C)CC', '[13*][C@@H]1Cc2c(c([16*])c(O)c3c([16*])cc(=O)oc23)O1', '[16*]c1ccccc1', '[8*]C(C)(C)O'] | [['[6*]C(=O)C(C)CC', '[13*][C@@H]1Cc2c(c([16*])c(O)c3c([16*])cc(=O)oc23)O1', ['6', '16']], ['[8*]C(C)(C)O', '[13*][C@@H]1Cc2c(c([16*])c(O)c3c([16*])cc(=O)oc23)O1', ['8', '13']], ['[13*][C@@H]1Cc2c(c([16*])c(O)c3c([16*])cc(=O)oc23)O1', '[16*]c1ccccc1', ['16', '16']]] |
COc1ccc2nc(C)c(C(=O)Nc3cc(C)ccn3)cc2c1 | {
"ESOL (logS)": -5.8453388,
"LogP": 3.5075400000000014,
"Molecular Weight": 307.353,
"QED": 0.8039891227786949
} | C18H17N3O2 | ['[3*]OC', '[16*]c1ccc2nc(C)c([16*])cc2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc(C)ccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2nc(C)c([16*])cc2c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2nc(C)c([16*])cc2c1', ['6', '16']]] |
COC1(C)CN(C(=O)c2ccc3c(N)ncc(-c4ccc(-c5cnn(C)c5)cc4)c3n2)C1 | {
"ESOL (logS)": -6.9071272000000015,
"LogP": 3.1404000000000014,
"Molecular Weight": 428.49600000000015,
"QED": 0.5361278673053622
} | C24H24N6O2 | ['[3*]OC', '[5*]N1CC([15*])(C)C1', '[1*]C([6*])=O', '[14*]c1ccc2c(N)ncc([16*])c2n1', '[16*]c1ccc([16*])cc1', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])(C)C1', ['1', '5']], ['[3*]OC', '[5*]N1CC([15*])(C)C1', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccc2c(N)ncc([16*])c2n1', ['6', '14']], ['[14*]c1ccc2c(N)ncc([16*])c2n1', '[16*]c1ccc([16*])cc1', ['16', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cnn(C)c1', ['16', '16']]] |
COc1ccc2oc(C(=O)NCC(F)(F)F)nc2c1 | {
"ESOL (logS)": -4.7709826,
"LogP": 2.1285,
"Molecular Weight": 274.198,
"QED": 0.9307737830974828
} | C11H9F3N2O3 | ['[3*]OC', '[14*]c1nc2cc([16*])ccc2o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2cc([16*])ccc2o1', ['3', '16']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2o1', ['6', '14']]] |
CCCS(=O)(=O)N1CCC2(CC(=O)N(c3ccccn3)C2)C1 | {
"ESOL (logS)": -5.3288176,
"LogP": 1.2502,
"Molecular Weight": 323.41800000000006,
"QED": 0.83597492458823
} | C15H21N3O3S | ['[12*]S(=O)(=O)CCC', '[5*]N1CCC2(CC(=O)N([10*])C2)C1', '[14*]c1ccccn1'] | [['[5*]N1CCC2(CC(=O)N([10*])C2)C1', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[5*]N1CCC2(CC(=O)N([10*])C2)C1', '[14*]c1ccccn1', ['10', '14']]] |
CCCCNC(=O)c1cnc(N2CCOCC2)nc1 | {
"ESOL (logS)": -5.313992799999999,
"LogP": 0.8430999999999997,
"Molecular Weight": 264.3289999999999,
"QED": 0.7983318472783303
} | C13H20N4O2 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', ['6', '16']]] |
C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O | {
"ESOL (logS)": -11.511195,
"LogP": 0.7717000000000009,
"Molecular Weight": 499.52000000000027,
"QED": 0.24746385565472
} | C25H29N3O8 | ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@@H](CCC(=O)O)C(=O)O'] | [['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](CCC(=O)O)C(=O)O', '[5*]N[5*]', [... |
CCc1noc(CC)c1CC(=O)NC(C)c1c(C)noc1C | {
"ESOL (logS)": -7.5565518,
"LogP": 2.8241400000000008,
"Molecular Weight": 305.37800000000004,
"QED": 0.8871686791608799
} | C16H23N3O3 | ['[8*]CC', '[14*]c1noc([14*])c1[16*]', '[8*]CC', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1c(C)noc1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])c1[16*]', ['8', '16']], ['[4*]C([8*])C', '[16*]c1c(C)noc1C', ['8', '16']]] |
COc1ccc(C2CNC(=O)N2c2ccccc2)cc1OC | {
"ESOL (logS)": -6.259781400000001,
"LogP": 2.9747000000000012,
"Molecular Weight": 298.3420000000001,
"QED": 0.9438080501307725
} | C17H18N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[10*]N1C(=O)NCC1[13*]', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[10*]N1C(=O)NCC1[13*]', '[16*]c1ccccc1', ['10', '16']], ['[10*]N1C(=O)NCC1[13*]', '[16*]c1ccc([16*])c([16*])c1', ['13', '16']]] |
COc1ccc(CCNC(=O)c2cccc(Cl)c2)cc1OC | {
"ESOL (logS)": -8.096396600000002,
"LogP": 3.3297000000000017,
"Molecular Weight": 319.78800000000007,
"QED": 0.888109380498407
} | C17H18ClNO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CCCc1cc(C(=O)OCC(=O)Nc2sccc2C#N)sc1C | {
"ESOL (logS)": -8.333134800000002,
"LogP": 3.737700000000003,
"Molecular Weight": 348.44900000000007,
"QED": 0.8066536894634554
} | C16H16N2O3S2 | ['[8*]CCC', '[14*]c1cc([16*])c(C)s1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1sccc1C#N'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1sccc1C#N', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)s1', ['6', '14']], ['[8*]CCC', '[14*]c1cc([16*])c(C)s1', ['8', '16']]] |
Cc1ccc(C(=O)Nc2ccc3c(c2)C(C)(C)C(=O)N3CCN2CCCC2)cc1Nc1ncnc2cnc(N3CCCN(C)CC3)nc12 | {
"ESOL (logS)": -11.8798518,
"LogP": 4.586020000000004,
"Molecular Weight": 648.8159999999998,
"QED": 0.28069439602824875
} | C36H44N10O2 | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCN1C(=O)C(C)(C)c2cc([16*])ccc21', '[5*]N1CCCC1', '[5*]N[5*]', '[14*]c1ncc2ncnc([14*])c2n1', '[5*]N1CCCN(C)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCN1C(=O)C(C)(C)c2cc([16*])ccc21', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc2ncnc([14*])c2n1', ['5', '14']], ['[5*]N1CCCN(C)CC1', '[14*]c1ncc2ncnc([14*])c2n1', ['5', '14']], ['[5*]N[5*]', '[4*]CCN1C(=O)C(C)(C)c2cc([16*])ccc21', ['5', '16']], ['[5*]N[5*]', '... |
COc1cccc(-c2nc3ccccc3c(=O)n2/N=C/c2cn(-c3ccc(C)cc3)nc2-c2ccncc2)c1 | {
"ESOL (logS)": -10.401517200000004,
"LogP": 5.510420000000005,
"Molecular Weight": 512.5730000000002,
"QED": 0.27473697238967243
} | C31H24N6O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[9*]n1cc(/C=N/n2c([14*])nc3ccccc3c2=O)c([14*])n1', '[16*]c1ccc(C)cc1', '[16*]c1ccncc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[9*]n1cc(/C=N/n2c([14*])nc3ccccc3c2=O)c([14*])n1', '[16*]c1ccc(C)cc1', ['9', '16']], ['[9*]n1cc(/C=N/n2c([14*])nc3ccccc3c2=O)c([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[9*]n1cc(/C=N/n2c([14*])nc3ccccc3c2=O)c([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
Cc1nc(N)nc(N)c1OCCCCCCOc1ccccc1 | {
"ESOL (logS)": -9.8033116,
"LogP": 2.967620000000001,
"Molecular Weight": 316.4049999999999,
"QED": 0.6903958343051476
} | C17H24N4O2 | ['[16*]c1c(C)nc(N)nc1N', '[3*]O[3*]', '[4*]CCCCCC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C)nc(N)nc1N', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']]] |
O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -11.623310800000006,
"LogP": 5.838600000000006,
"Molecular Weight": 535.6440000000003,
"QED": 0.3216979309679778
} | C33H33N3O4 | ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[15*]C1CCCCC1', '[16*]c1ccc2ncccc2c1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']], ['[1*]C(=O)C(... |
O=C(Nc1ccc2scnc2c1)c1cccc(F)c1 | {
"ESOL (logS)": -5.067535800000001,
"LogP": 3.6877000000000013,
"Molecular Weight": 272.30400000000003,
"QED": 0.7727247990529114
} | C14H9FN2OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2scnc2c1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2scnc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']]] |
Cc1cc(C)c(C(=O)C(C)OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1C | {
"ESOL (logS)": -6.242508000000001,
"LogP": 1.1735599999999993,
"Molecular Weight": 412.4460000000002,
"QED": 0.4602045910528186
} | C21H24N4O5 | ['[16*]c1cc(C)c(C)cc1C', '[4*]C(C)C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C([6*])=O', ['3', '4']], ['[4*]C(C)C([6*])=O', '[16*]c1cc(C)c(C)cc1C', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', ['8', '9']]] |
CCOC1=CC(C)N(S(C)(=O)=O)c2ccccc21 | {
"ESOL (logS)": -4.9257930000000005,
"LogP": 2.2321,
"Molecular Weight": 267.35,
"QED": 0.8434073157876716
} | C13H17NO3S | ['[4*]CC', '[3*]OC1=CC(C)N([5*])c2ccccc21', '[12*]S(C)(=O)=O'] | [['[3*]OC1=CC(C)N([5*])c2ccccc21', '[4*]CC', ['3', '4']], ['[3*]OC1=CC(C)N([5*])c2ccccc21', '[12*]S(C)(=O)=O', ['5', '12']]] |
COc1ccc(Br)cc1S(=O)(=O)Nc1ccc2ncccc2c1 | {
"ESOL (logS)": -7.306445400000001,
"LogP": 3.806700000000002,
"Molecular Weight": 393.26200000000006,
"QED": 0.7322152077598079
} | C16H13BrN2O3S | ['[3*]OC', '[12*]S(=O)(=O)c1cc(Br)ccc1[16*]', '[5*]N[5*]', '[16*]c1ccc2ncccc2c1'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc(Br)ccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Br)ccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2ncccc2c1', ['5', '16']]] |
Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2cn(C)cc2C(=O)O)cc1 | {
"ESOL (logS)": -11.032540000000004,
"LogP": 4.899020000000004,
"Molecular Weight": 416.47700000000015,
"QED": 0.4420761047716578
} | C25H24N2O4 | ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[16*]c1cn(C)cc1[16*]', '[6*]C(=O)O'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)O', '[16*]c1cn(C)cc1[16*]', ['6', '16']], ['[4*]CC[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cn(C)cc1[16*]', ['8', '16']], ['[14*]c1nc([1... |
O=C(NCCCc1ccccc1)N1CCN(CCn2cccn2)CC1 | {
"ESOL (logS)": -7.9681988,
"LogP": 1.8431,
"Molecular Weight": 341.45900000000006,
"QED": 0.7821041200674791
} | C19H27N5O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[4*]CC[8*]', '[9*]n1cccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[8*]', '[9*]n1cccn1', ['8', '9']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(CN2CC(C(=O)NCCNC(=O)C3CC3)CC2=O)cc1 | {
"ESOL (logS)": -7.440377000000001,
"LogP": 0.9859199999999999,
"Molecular Weight": 343.4270000000002,
"QED": 0.7247745992333117
} | C19H25N3O3 | ['[16*]c1ccc(C)cc1', '[8*]C[8*]', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[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', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '... |
COc1ccc(NS(=O)(=O)c2ccc(N3CCCCC3)c(N)c2)cc1 | {
"ESOL (logS)": -7.252250400000001,
"LogP": 3.068500000000001,
"Molecular Weight": 361.46700000000016,
"QED": 0.7996887648000146
} | C18H23N3O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(N)c1', '[5*]N1CCCCC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(N)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc([16*])c(N)c1', ['5', '16']]] |
O=C(NCCc1cccc(F)c1)C1CCN(C(=O)C2CC2)CC1 | {
"ESOL (logS)": -6.659820400000001,
"LogP": 2.133,
"Molecular Weight": 318.3920000000001,
"QED": 0.9040465618238774
} | C18H23FN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc(F)c1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]CC[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
COc1ccccc1OC(C)C(=O)Nc1cccc(F)c1 | {
"ESOL (logS)": -7.111086200000001,
"LogP": 3.2403000000000013,
"Molecular Weight": 289.306,
"QED": 0.9188670627988521
} | C16H16FNO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']]] |
CC1=CC(=O)N(Cc2ccccc2F)S(=O)(=O)O1 | {
"ESOL (logS)": -3.5777208000000003,
"LogP": 1.3331000000000002,
"Molecular Weight": 271.269,
"QED": 0.8137676056992802
} | C11H10FNO4S | ['[10*]N1C(=O)C=C(C)OS1(=O)=O', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[8*]C[8*]', '[10*]N1C(=O)C=C(C)OS1(=O)=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
N#CC1(NC(=O)CN2CCN(c3ccccc3Cl)CC2)CCCC1 | {
"ESOL (logS)": -6.141729800000002,
"LogP": 2.41458,
"Molecular Weight": 346.8620000000003,
"QED": 0.9091728863821581
} | C18H23ClN4O | ['[15*]C1(C#N)CCCC1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C#N)CCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1Cl', ['5', '16']]] |
Cc1cc(OCC(F)(F)CON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1 | {
"ESOL (logS)": -10.512513600000002,
"LogP": 1.3853199999999994,
"Molecular Weight": 493.5100000000002,
"QED": 0.21560764557168394
} | C18H21F2N3O7S2 | ['[16*]c1cc([16*])cc(C)c1', '[3*]O[3*]', '[4*]CC(F)(F)C[4*]', '[3*]ON=C(N)N', '[3*]OS(=O)(=O)c1ccccc1S(C)(=O)=O'] | [['[3*]O[3*]', '[4*]CC(F)(F)C[4*]', ['3', '4']], ['[3*]ON=C(N)N', '[4*]CC(F)(F)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc(C)c1', ['3', '16']], ['[3*]OS(=O)(=O)c1ccccc1S(C)(=O)=O', '[16*]c1cc([16*])cc(C)c1', ['3', '16']]] |
COc1ccc(CN(C)C(=O)Nc2ccc(F)c(C#N)c2)cc1F | {
"ESOL (logS)": -6.800853800000002,
"LogP": 3.508980000000002,
"Molecular Weight": 331.32200000000006,
"QED": 0.9322185865470346
} | C17H15F2N3O2 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(C#N)c1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(C#N)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
COc1cc(C(=O)N/N=C/c2ccc(C(C)C)cc2)ccc1O | {
"ESOL (logS)": -7.152190800000002,
"LogP": 3.2881000000000022,
"Molecular Weight": 312.369,
"QED": 0.6571886822134897
} | C18H20N2O3 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[6*]C(=O)N/N=C/c1ccc([16*])cc1', '[8*]C(C)C'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[6*]C(=O)N/N=C/c1ccc([16*])cc1', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[8*]C(C)C', '[6*]C(=O)N/N=C/c1ccc([16*])cc1', ['8', '16']]] |
CCOc1ccccc1NC(=O)c1nc(-c2ccccc2)oc1C | {
"ESOL (logS)": -7.918299400000002,
"LogP": 4.301020000000003,
"Molecular Weight": 322.36400000000003,
"QED": 0.7603556291553912
} | C19H18N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c(C)o1', ['6', '14']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(Nc1ccc(Cl)cc1F)c1cc2n(n1)CCCC2 | {
"ESOL (logS)": -4.933565800000002,
"LogP": 3.2642000000000015,
"Molecular Weight": 293.7290000000001,
"QED": 0.9235925438605875
} | C14H13ClFN3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1F', '[14*]c1cc2n(n1)CCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2n(n1)CCCC2', ['6', '14']]] |
Cc1cc(-c2nc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)ccn1 | {
"ESOL (logS)": -5.122706200000001,
"LogP": 3.1439200000000005,
"Molecular Weight": 368.3930000000001,
"QED": 0.5893620937378653
} | C18H13FN4O2S | ['[16*]c1ccnc(C)c1', '[9*]n1c2nc([14*])c(F)cc2c(=O)c2c(=O)[nH]sc21', '[15*]C1CC1'] | [['[9*]n1c2nc([14*])c(F)cc2c(=O)c2c(=O)[nH]sc21', '[15*]C1CC1', ['9', '15']], ['[9*]n1c2nc([14*])c(F)cc2c(=O)c2c(=O)[nH]sc21', '[16*]c1ccnc(C)c1', ['14', '16']]] |
Brc1ccsc1CN1CCN(c2cnccn2)CC1 | {
"ESOL (logS)": -5.485788400000001,
"LogP": 2.6228000000000007,
"Molecular Weight": 339.26200000000006,
"QED": 0.8605948592927184
} | C13H15BrN4S | ['[14*]c1sccc1Br', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1cnccn1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cnccn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1sccc1Br', ['8', '14']]] |
CCc1nn(C)c(OC)c1CN1CCN(C(=O)OCC(C)C)CC1 | {
"ESOL (logS)": -7.180221400000001,
"LogP": 1.9013,
"Molecular Weight": 338.4520000000001,
"QED": 0.7927784845468476
} | C17H30N4O3 | ['[8*]CC', '[14*]c1nn(C)c([14*])c1[16*]', '[3*]OC', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]OC', '[14*]c1nn(C)c([14*])c1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[8*]CC', '[14*]c1nn(C)c([14*])c1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]... |
C=CC(=O)Nc1cc(OCCO)ccc1Nc1cc(N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1 | {
"ESOL (logS)": -13.668138000000003,
"LogP": 4.708100000000003,
"Molecular Weight": 577.4250000000002,
"QED": 0.2380555252377592
} | C25H26Cl2N6O6 | ['[1*]C(=O)C=C', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CCO', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc([16*])c(Cl)c([16*])c1Cl', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C=C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)c([16*])c1Cl', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*... |
Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NC3CC3)sc2c1 | {
"ESOL (logS)": -7.843945800000002,
"LogP": 4.794320000000003,
"Molecular Weight": 400.89100000000013,
"QED": 0.5880890193098982
} | C19H17ClN4O2S | ['[16*]c1c(C)cccc1Cl', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[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']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1c(C)cccc1Cl', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*]... |
Cc1cc(C(=O)NCc2ccc(Br)cc2Cl)[nH]n1 | {
"ESOL (logS)": -5.763634000000001,
"LogP": 3.064020000000001,
"Molecular Weight": 328.59700000000004,
"QED": 0.9095255157794399
} | C12H11BrClN3O | ['[14*]c1cc(C)n[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Br)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)n[nH]1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1Cl', ['8', '16']]] |
Cc1ccc(C(O)CCN2CC(C)OC(C)C2)cc1N | {
"ESOL (logS)": -5.4593048,
"LogP": 2.1099200000000002,
"Molecular Weight": 278.396,
"QED": 0.8282468120328939
} | C16H26N2O2 | ['[16*]c1ccc(C)c(N)c1', '[4*]CCC([8*])O', '[5*]N1CC(C)OC(C)C1'] | [['[4*]CCC([8*])O', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[4*]CCC([8*])O', '[16*]c1ccc(C)c(N)c1', ['8', '16']]] |
Fc1ccccc1OCCNc1ccccc1-n1cccn1 | {
"ESOL (logS)": -7.9999136,
"LogP": 3.502300000000001,
"Molecular Weight": 297.333,
"QED": 0.7077612677413249
} | C17H16FN3O | ['[16*]c1ccccc1F', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[9*]n1cccn1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[9*]n1cccn1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
C=C(C)Cn1nnc(CO)c1COc1cccc(CC)c1 | {
"ESOL (logS)": -7.973027600000001,
"LogP": 2.4879000000000007,
"Molecular Weight": 287.36300000000006,
"QED": 0.794804900019742
} | C16H21N3O2 | ['[8*]CC(=C)C', '[9*]n1nnc([14*])c1[14*]', '[8*]CO', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*]CC'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]CC(=C)C', '[9*]n1nnc([14*])c1[14*]', ['8', '9']], ['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[4*]C[8*]', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[8*]CC', '[16*]c1cccc([16*])c1', ['8', '16']]] |
N#CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1 | {
"ESOL (logS)": -6.9629335999999995,
"LogP": 1.80008,
"Molecular Weight": 324.33600000000007,
"QED": 0.7893765733626456
} | C18H16N2O4 | ['[4*]CC#N', '[3*]O[3*]', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C(=O)C([4*])C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CN(C)c1ncc(NC(=O)NCc2ncn(C)n2)cn1 | {
"ESOL (logS)": -3.9145487999999995,
"LogP": -0.0072000000000012054,
"Molecular Weight": 276.304,
"QED": 0.8144008642638785
} | C11H16N8O | ['[5*]N(C)C', '[14*]c1ncc([16*])cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncn(C)n1'] | [['[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', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']]] |
Cc1cccc(C(=O)NCC(=O)N(C)CCC(C)C)c1 | {
"ESOL (logS)": -7.2000275999999985,
"LogP": 2.2293199999999995,
"Molecular Weight": 276.38,
"QED": 0.8658995175774749
} | C16H24N2O2 | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]CCC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']]] |
Cc1nc2c(N3CCN(C(=O)c4ccco4)CC3)nc(N)nc2n1C | {
"ESOL (logS)": -3.3523966000000005,
"LogP": 0.8093199999999999,
"Molecular Weight": 341.37500000000006,
"QED": 0.7348330353745899
} | C16H19N7O2 | ['[14*]c1nc(N)nc2c1nc(C)n2C', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc(N)nc2c1nc(C)n2C', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
CC(C)c1ccc(C(=O)NCCCN2CCN(CCCNC(=O)c3ccc(C(C)C)cc3)CC2)cc1 | {
"ESOL (logS)": -14.208119600000003,
"LogP": 4.491000000000002,
"Molecular Weight": 492.70800000000025,
"QED": 0.4286634403364599
} | C30H44N4O2 | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6... |
COCCN(C)C(=O)Nc1cc(OC)ccc1F | {
"ESOL (logS)": -6.089889400000001,
"LogP": 1.9444000000000001,
"Molecular Weight": 256.277,
"QED": 0.8755759660049295
} | C12H17FN2O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']]] |
CN1CCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4cc(C(F)(F)F)c(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)CC1 | {
"ESOL (logS)": -11.754233200000002,
"LogP": 6.901800000000006,
"Molecular Weight": 600.0159999999998,
"QED": 0.18423978728047405
} | C30H26ClF4N5O2 | ['[5*]N1CCN(C)CC1', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[16*]c1cc2ncc([16*])c([16*])c2cc1[16*]', '[6*]C([6*])=O', '[15*]C1CC1', '[8*]C(F)(F)F', '[16*]c1cc(F)c(O)c(Cl)c1'] | [['[5*]N1CCN(C)CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc2ncc([16*])c([16*])c2cc1[16*]', ['5', '16']], ['[6*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1cc2ncc([16*])c([16*])c2cc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[... |
O=C(c1cccc2cccnc12)N1CCn2cncc2C1 | {
"ESOL (logS)": -3.3565519999999998,
"LogP": 2.0872999999999995,
"Molecular Weight": 278.31500000000005,
"QED": 0.6845821006516839
} | C16H14N4O | ['[1*]C([6*])=O', '[16*]c1cccc2cccnc12', '[5*]N1CCn2cncc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCn2cncc2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2cccnc12', ['6', '16']]] |
CCC/C(C)=C\C(=O)C1CCC(=O)CC1 | {
"ESOL (logS)": -5.8880222,
"LogP": 3.061200000000002,
"Molecular Weight": 208.3009999999999,
"QED": 0.6652904584678709
} | C13H20O2 | ['[7*]=C(C)CCC', '[6*]C(=O)C=[7*]', '[15*]C1CCC(=O)CC1'] | [['[6*]C(=O)C=[7*]', '[15*]C1CCC(=O)CC1', ['6', '15']], ['[7*]=C(C)CCC', '[6*]C(=O)C=[7*]', ['7', '7']]] |
CCCC(C)N1CC(C(=O)NCc2cccc(NC(N)=O)c2)CC1=O | {
"ESOL (logS)": -7.9250872,
"LogP": 1.8304999999999996,
"Molecular Weight": 346.43100000000015,
"QED": 0.7012521100848034
} | C18H26N4O3 | ['[8*]C(C)CCC', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C(C)CCC', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1cccc([16... |
Cc1cccc2cc(C#N)c(NCCCn3ccnc3)nc12 | {
"ESOL (logS)": -6.911987600000002,
"LogP": 3.1136000000000017,
"Molecular Weight": 291.358,
"QED": 0.7334275591661911
} | C17H17N5 | ['[14*]c1nc2c(C)cccc2cc1C#N', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ccnc1'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c(C)cccc2cc1C#N', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1ccnc1', ['8', '9']]] |
CC1CN(C(=O)NCc2cccc(F)c2)CCO1 | {
"ESOL (logS)": -3.7924717999999995,
"LogP": 1.756,
"Molecular Weight": 252.28899999999996,
"QED": 0.8709995826799424
} | C13H17FN2O2 | ['[5*]N1CCOC(C)C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([1*])=O', '[5*]N1CCOC(C)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CN(CCNC(=O)COc1ccccc1O)c1ccccc1 | {
"ESOL (logS)": -7.7610876,
"LogP": 2.0236,
"Molecular Weight": 300.358,
"QED": 0.8210777687684035
} | C17H20N2O3 | ['[5*]N([5*])C', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1O', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']]] |
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