smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1c(C(=O)C(=O)NCCC2=CCCCC2)c2ccccc2n1C | {
"ESOL (logS)": -7.603384400000001,
"LogP": 3.6761200000000027,
"Molecular Weight": 324.424,
"QED": 0.5180867760654352
} | C20H24N2O2 | ['[16*]c1c(C)n(C)c2ccccc12', '[1*]C(=O)C([6*])=O', '[5*]N[5*]', '[4*]CCC1=CCCCC1'] | [['[1*]C(=O)C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC1=CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([6*])=O', '[16*]c1c(C)n(C)c2ccccc12', ['6', '16']]] |
Cc1ccc(C(=O)NCc2c(C)nc3c(c2C)c(=O)[nH]n3C)c(C)c1 | {
"ESOL (logS)": -5.2900746000000005,
"LogP": 2.4252800000000008,
"Molecular Weight": 338.41100000000006,
"QED": 0.7695748014073517
} | C19H22N4O2 | ['[16*]c1ccc(C)cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c(C)nc2c(c1C)c(=O)[nH]n2C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(C)nc2c(c1C)c(=O)[nH]n2C', ['8', '16']]] |
CC(C)OCCC(=O)N1CCC(C(=O)N2CCCC2)CC1 | {
"ESOL (logS)": -6.2271232,
"LogP": 1.6624999999999996,
"Molecular Weight": 296.41100000000006,
"QED": 0.7751105305315533
} | C16H28N2O3 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
Cc1cccc(COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1 | {
"ESOL (logS)": -6.248036600000001,
"LogP": 2.65282,
"Molecular Weight": 339.80000000000007,
"QED": 0.8674284283393014
} | C15H14ClNO4S | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c(S(N)(=O)=O)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(S(N)(=O)=O)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
Cc1c(C2CCN(C(=O)c3ccc(F)cc3)CC2)noc1N | {
"ESOL (logS)": -4.5868850000000005,
"LogP": 2.72412,
"Molecular Weight": 303.33700000000005,
"QED": 0.9255633725678026
} | C16H18FN3O2 | ['[14*]c1noc(N)c1C', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[14*]c1noc(N)c1C', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
Cc1cc(NCCC[NH+]2CCC[C@H]2C(=O)N(C)C)nc(-c2ccccn2)n1 | {
"ESOL (logS)": -7.343104200000001,
"LogP": 0.7845200000000012,
"Molecular Weight": 369.49300000000005,
"QED": 0.7058770220871919
} | C20H29N6O+ | ['[14*]c1cc(C)nc([14*])n1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*][NH+]1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N(C)C', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*][NH+]1CCC[C@H]1[13*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[5*][NH+]1CCC[C@H]1[13*]', ['6', '13']], ['[14*]c1cc(C)nc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
Nc1ccccc1NC(=O)CSc1ccccc1Br | {
"ESOL (logS)": -6.931023400000003,
"LogP": 3.762100000000002,
"Molecular Weight": 337.242,
"QED": 0.6597057673114957
} | C14H13BrN2OS | ['[16*]c1ccccc1N', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccccc1Br'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1N', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccccc1Br', ['11', '16']]] |
O=c1c2ccccc2oc2ccc(Cl)cc12 | {
"ESOL (logS)": -3.4057780000000006,
"LogP": 3.5996000000000015,
"Molecular Weight": 230.64999999999998,
"QED": 0.5526072168420519
} | C13H7ClO2 | ['O=c1c2ccccc2oc2ccc(Cl)cc12'] | [] |
CNC(=O)CN(C)C(=O)c1ccc(OC)cc1O | {
"ESOL (logS)": -4.105918,
"LogP": 0.2187999999999995,
"Molecular Weight": 252.27,
"QED": 0.8030620520357763
} | C12H16N2O4 | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(O)c1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(O)c1', ['6', '16']]] |
Cc1cccc(OCc2nnc(SCCS(C)(=O)=O)o2)c1 | {
"ESOL (logS)": -7.9132166,
"LogP": 2.09372,
"Molecular Weight": 328.4150000000001,
"QED": 0.7196935906458838
} | C13H16N2O4S2 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[4*]CCS(C)(=O)=O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CCS(C)(=O)=O', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']]] |
CCCC1(CO)CCCN(C(=O)CCc2c(C)nc(=O)[nH]c2C)C1 | {
"ESOL (logS)": -7.047717799999999,
"LogP": 1.7205399999999995,
"Molecular Weight": 335.44800000000004,
"QED": 0.8286406087824506
} | C18H29N3O3 | ['[8*]CCC', '[5*]N1CCCC([15*])([15*])C1', '[8*]CO', '[1*]C(=O)CC[8*]', '[16*]c1c(C)nc(=O)[nH]c1C'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCC([15*])([15*])C1', ['1', '5']], ['[8*]CCC', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[8*]CO', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nc(=O)[nH]c1C', ['8', '16']]] |
CC(C)(C)OC(=O)CCN1CCCN(c2ccccc2C#N)CC1 | {
"ESOL (logS)": -6.2779262000000005,
"LogP": 2.802180000000001,
"Molecular Weight": 329.4440000000001,
"QED": 0.7951531990427251
} | C19H27N3O2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCN([5*])CC1', '[16*]c1ccccc1C#N'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[5*]N1CCCN([5*])CC1', '[16*]c1ccccc1C#N', ['5', '16']]] |
Cc1cc2c(=O)n(CC(=O)NCC3CCCCC3)cnc2s1 | {
"ESOL (logS)": -5.9361056,
"LogP": 2.4629200000000004,
"Molecular Weight": 319.42999999999995,
"QED": 0.9413179045906336
} | C16H21N3O2S | ['[9*]n1cnc2sc(C)cc2c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2sc(C)cc2c1=O', ['8', '9']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
CNC(=O)Nc1ccc(NC(=O)c2nccnc2N)cc1 | {
"ESOL (logS)": -3.910340999999999,
"LogP": 1.0623999999999996,
"Molecular Weight": 286.295,
"QED": 0.671750700191908
} | C13H14N6O2 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nccnc1N'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=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([6*])=O', '[14*]c1nccnc1N', ['6', '14']]] |
CCCC(O)c1ccc2c(c1)C(NC(C)=O)CCC2 | {
"ESOL (logS)": -6.067631,
"LogP": 3.0336000000000016,
"Molecular Weight": 261.365,
"QED": 0.8749128632671147
} | C16H23NO2 | ['[8*]C(O)CCC', '[5*]NC1CCCc2ccc([16*])cc21', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]NC1CCCc2ccc([16*])cc21', ['1', '5']], ['[8*]C(O)CCC', '[5*]NC1CCCc2ccc([16*])cc21', ['8', '16']]] |
N[C@H](C=O)Cc1c[nH]cn1 | {
"ESOL (logS)": -2.264171599999999,
"LogP": -0.5216000000000007,
"Molecular Weight": 139.158,
"QED": 0.5532322685355002
} | C6H9N3O | ['[8*]C[C@H](N)C=O', '[14*]c1c[nH]cn1'] | [['[8*]C[C@H](N)C=O', '[14*]c1c[nH]cn1', ['8', '14']]] |
C=CCn1c(N)nnc1SCC(=O)c1ccc2c(c1)CCC2 | {
"ESOL (logS)": -7.348666800000001,
"LogP": 2.5100000000000007,
"Molecular Weight": 314.41400000000016,
"QED": 0.5036469898060159
} | C16H18N4OS | ['[8*]CC=C', '[9*]n1c([14*])nnc1N', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc2c(c1)CCC2'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc2c(c1)CCC2', ['6', '16']], ['[8*]CC=C', '[9*]n1c([14*])nnc1N', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1N', ['11', '14']]] |
CCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1coc2ccccc2c1=O | {
"ESOL (logS)": -10.273127600000004,
"LogP": 5.329900000000006,
"Molecular Weight": 499.5630000000002,
"QED": 0.42561171695761457
} | C30H29NO6 | ['[4*]CCC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1C(C)=NC2=C(C(=O)C[C@H]([15*])C2)[C@@H]1[15*]', '[16*]c1ccccc1[16*]', '[3*]OC', '[16*]c1coc2ccccc2c1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1C(C)=NC2=C(C(=O)C[C@H]([15*])C2)[C@@H]1[15*]', ['6', '15']], ['[15*]C1C(C)=NC2=C(C(=O)C[C@H]([15*])C2)[C@@H]1[15*]', '[16*]c1ccccc1[16*]', ['15', '16']], ['[15*]C1C... |
Cc1ccc(S(=O)(=O)N(Cc2ccoc2)Cc2cccs2)cc1 | {
"ESOL (logS)": -8.7158488,
"LogP": 4.040620000000003,
"Molecular Weight": 347.461,
"QED": 0.6760333792737813
} | C17H17NO3S2 | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccoc1', '[4*]C[8*]', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
COc1cccc(C(=O)N2CCOc3cccc(F)c32)c1F | {
"ESOL (logS)": -4.912674000000001,
"LogP": 3.0126000000000017,
"Molecular Weight": 305.28,
"QED": 0.8558939056742362
} | C16H13F2NO3 | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[5*]N1CCOc2cccc(F)c21'] | [['[1*]C([6*])=O', '[5*]N1CCOc2cccc(F)c21', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']]] |
Cc1ccc(-n2[nH]c(-c3ccccc3)c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c2=O)cc1C | {
"ESOL (logS)": -9.831604800000004,
"LogP": 5.970340000000005,
"Molecular Weight": 514.5630000000002,
"QED": 0.1959644143651415
} | C27H22N4O5S | ['[16*]c1ccc(C)c(C)c1', '[9*]n1[nH]c([14*])c(/N=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)c1=O', '[16*]c1ccccc1'] | [['[9*]n1[nH]c([14*])c(/N=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)c1=O', '[16*]c1ccc(C)c(C)c1', ['9', '16']], ['[9*]n1[nH]c([14*])c(/N=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)c1=O', '[16*]c1ccccc1', ['14', '16']]] |
CCCN(CC)Cc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](Cc3cccc(C(N)=O)c3)C[C@@H]12 | {
"ESOL (logS)": -12.053055200000005,
"LogP": 5.703200000000006,
"Molecular Weight": 488.71600000000024,
"QED": 0.5006180144679366
} | C32H44N2O2 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]C[8*]', '[15*][C@H]1C[C@H]2[C@@H]3CCc4cc([16*])ccc4[C@H]3CC[C@]2(C)[C@H]1O', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[15*][C@H]1C[C@H]2[C@@H]3CCc4cc([16*])ccc4[C@H]3CC[C@]2(C)[C@H]1O', ['8', '15']], ['[4*]C[8*]', '[15*][C@H]1C[C@H]2[C@... |
O=C(CN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2 | {
"ESOL (logS)": -7.924960000000004,
"LogP": 4.2546000000000035,
"Molecular Weight": 447.5100000000004,
"QED": 0.5595319915944243
} | C26H26FN3O3 | ['[4*]CC([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1noc2cc(F)ccc12', '[16*]c1cc2c3c(c1)CCC(=O)N3CCC2'] | [['[4*]CC([6*])=O', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1cc2c3c(c1)CCC(=O)N3CCC2', ['6', '16']], ['[14*]c1noc2cc(F)ccc12', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCC(CC(=O)O)CC5)c[nH]4)c3)cc2)c1 | {
"ESOL (logS)": -12.671050400000006,
"LogP": 6.287420000000005,
"Molecular Weight": 571.6090000000005,
"QED": 0.1962941270961073
} | C31H30FN5O5 | ['[16*]c1cc(C)ccc1F', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1cc([16*])ccn1', '[14*]c1cc([16*])c[nH]1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[8*]CC(=O)O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1F', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc... |
Clc1ccc(-c2nc3ccc(Cl)cn3c2CN2CCCCC2)cc1 | {
"ESOL (logS)": -7.431005600000003,
"LogP": 5.294000000000004,
"Molecular Weight": 360.28800000000024,
"QED": 0.6323094235979343
} | C19H19Cl2N3 | ['[16*]c1ccc(Cl)cc1', '[14*]c1nc2ccc(Cl)cn2c1[14*]', '[4*]C[8*]', '[5*]N1CCCCC1'] | [['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2ccc(Cl)cn2c1[14*]', ['8', '14']], ['[14*]c1nc2ccc(Cl)cn2c1[14*]', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Cc1nc(C2CN(C(=O)c3ccc(F)cc3)CCO2)cc(N(C)C)n1 | {
"ESOL (logS)": -5.2536246,
"LogP": 2.2038200000000003,
"Molecular Weight": 344.39000000000004,
"QED": 0.8543394015342793
} | C18H21FN4O2 | ['[14*]c1cc([14*])nc(C)n1', '[5*]N1CCOC([13*])C1', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[5*]N(C)C', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[5*]N1CCOC([13*])C1', '[14*]c1cc([14*])nc(C)n1', ['13', '14']]] |
O=C(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NCOCOCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCOCOCNC(=O)CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)c4[nH]c(c(-c5ccc(C(=O)NCCOCOCNC(=O)CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc5)c5nc(c(-c6ccc(C(=O)NCCOCOCNC(=O)CO[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)cc6)c6[nH]c2c2c... | {
"ESOL (logS)": -46.96176079999997,
"LogP": -1.60000000000002,
"Molecular Weight": 2280.2839999999987,
"QED": 0.015076987155418739
} | C112H126N12O40 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[3*]OCOCN[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1c2nc(c([16*])c3[nH]c(c([16*])c4nc(c([16*])c5[nH]c1c1ccccc51)-c1ccccc1-4)c1ccccc31)-c1ccccc1-2', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=... | [['[1*]C(=O)C[4*]', '[3*]OCOCN[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[3*]OCOCN[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[3*]OCOCN[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5'... |
CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1 | {
"ESOL (logS)": -6.263080600000002,
"LogP": 4.2988000000000035,
"Molecular Weight": 262.393,
"QED": 0.8815034660603611
} | C17H26O2 | ['[8*]C(C)(C)C', '[16*]c1cc([16*])cc([16*])c1', '[8*]CCC(=O)O', '[8*]C(C)(C)C'] | [['[8*]C(C)(C)C', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]CCC(=O)O', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']]] |
O=C[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccccc2)CN1S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -11.430900000000001,
"LogP": 2.1500999999999992,
"Molecular Weight": 542.6350000000002,
"QED": 0.30723091280109016
} | C26H26N2O7S2 | ['[4*][C@H](C=O)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', '[3*]OS(=O)(=O)c1ccccc1', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OS(=O)(=O)c1ccccc1', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', ['3', '15']], ['[4*][C@H](C=O)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1C[C@H]([15*])C[C@H]1[13*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1C[C@H]([15*])C[C@H]1[13*]', ['6', '13']], ['[4*]... |
CC(Sc1nc2ccccc2n1C)C(=O)Nc1cccc(C#N)c1 | {
"ESOL (logS)": -6.735300400000002,
"LogP": 3.564280000000001,
"Molecular Weight": 336.4200000000001,
"QED": 0.739545383348256
} | C18H16N4OS | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nc2ccccc2n1C', '[5*]N[5*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2ccccc2n1C', ['11', '14']]] |
Cc1cc(NC(=O)c2ccccn2)n(-c2ccccc2)n1 | {
"ESOL (logS)": -5.2372056,
"LogP": 2.8280200000000004,
"Molecular Weight": 278.31500000000005,
"QED": 0.8010610803932717
} | C16H14N4O | ['[9*]n1nc(C)cc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[9*]n1nc(C)cc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
O=C1CC[C@@H](CC(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)N1 | {
"ESOL (logS)": -10.357940600000003,
"LogP": 4.136000000000003,
"Molecular Weight": 493.9130000000001,
"QED": 0.6083748612998413
} | C24H23ClF3N3O3 | ['[13*][C@@H]1CCC(=O)N1', '[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', '[16*]c1cccc(F)c1', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[15*]C1CC(F)(F)C1', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC(F)(F)C1', ['5', '15']], ['[1*]C(=O)C[8*]', '[13*][C@@H]1CCC(=O)N1', ['8... |
O=C1N=C(N2CCN(Cc3ccccc3B(O)O)CC2)S/C1=C\c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -6.775021800000003,
"LogP": 2.4613000000000005,
"Molecular Weight": 476.1940000000003,
"QED": 0.5221347772271608
} | C21H20BCl2N3O3S | ['[5*]N1CCN(C2=NC(=O)C(=[7*])S2)CC1', '[4*]C[8*]', '[16*]c1ccccc1B(O)O', '[7*]=Cc1ccc(Cl)c(Cl)c1'] | [['[4*]C[8*]', '[5*]N1CCN(C2=NC(=O)C(=[7*])S2)CC1', ['4', '5']], ['[5*]N1CCN(C2=NC(=O)C(=[7*])S2)CC1', '[7*]=Cc1ccc(Cl)c(Cl)c1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccccc1B(O)O', ['8', '16']]] |
Cc1csc(NC(=O)c2ccccc2[N+](=O)[O-])n1 | {
"ESOL (logS)": -4.9418962,
"LogP": 2.6120200000000002,
"Molecular Weight": 263.278,
"QED": 0.6809203370421857
} | C11H9N3O3S | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[N+](=O)[O-]', ['6', '16']]] |
CCS(=O)(=O)n1nc(-c2ccccc2)cc1N | {
"ESOL (logS)": -4.0600912,
"LogP": 1.3300999999999998,
"Molecular Weight": 251.31100000000004,
"QED": 0.8922558242876382
} | C11H13N3O2S | ['[14*]c1cc(N)n(S(=O)(=O)CC)n1', '[16*]c1ccccc1'] | [['[14*]c1cc(N)n(S(=O)(=O)CC)n1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(C(C)NC(=O)C(=O)c2c[nH]c3ccc(Cl)cc23)cc1OC | {
"ESOL (logS)": -8.738495,
"LogP": 3.898600000000002,
"Molecular Weight": 386.8350000000001,
"QED": 0.4970501487880234
} | C20H19ClN2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C([6*])=O', '[16*]c1c[nH]c2ccc(Cl)cc12', '[3*]OC'] | [['[1*]C(=O)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*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([6*])=O', '[16*]c1c[nH]c2ccc(Cl)cc12', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc([16*])c([16*])c1', [... |
CC(C)c1cccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NCc4ccco4)c2C3=O)c1 | {
"ESOL (logS)": -9.542114200000004,
"LogP": 5.377200000000005,
"Molecular Weight": 485.56100000000026,
"QED": 0.36088649325712086
} | C28H23NO5S | ['[8*]C(C)C', '[16*]c1cccc([16*])c1', '[16*]c1ccc2c(c1)S(=O)(=O)c1cccc([16*])c1C2=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)S(=O)(=O)c1cccc([16*])c1C2=O', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[8*]C(C)C', '[16*]c1cccc([16*])c1', ['8', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccc2c(c1)S(=O)(=O)c1cccc([... |
CNC(=O)/C(=N/OC)c1ccccc1Oc1ncc(Cl)cc1C(F)(F)F | {
"ESOL (logS)": -7.842857000000001,
"LogP": 3.6426000000000016,
"Molecular Weight": 387.74500000000006,
"QED": 0.6276491520556258
} | C16H13ClF3N3O3 | ['[5*]NC', '[1*]C(=O)/C(=N/OC)c1ccccc1[16*]', '[3*]O[3*]', '[14*]c1ncc(Cl)cc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C(=O)/C(=N/OC)c1ccccc1[16*]', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncc(Cl)cc1[16*]', ['3', '14']], ['[3*]O[3*]', '[1*]C(=O)/C(=N/OC)c1ccccc1[16*]', ['3', '16']], ['[8*]C(F)(F)F', '[14*]c1ncc(Cl)cc1[16*]', ['8', '16']]] |
C[C@@](O)(C/[NH+]=C/c1cc(Cl)cc(Cl)c1O)c1ccccc1 | {
"ESOL (logS)": -5.813239,
"LogP": 2.1062000000000003,
"Molecular Weight": 325.21500000000003,
"QED": 0.7543449707297177
} | C16H16Cl2NO2+ | ['[8*][C@](C)(O)C/[NH+]=C/c1cc(Cl)cc(Cl)c1O', '[16*]c1ccccc1'] | [['[8*][C@](C)(O)C/[NH+]=C/c1cc(Cl)cc(Cl)c1O', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(S(=O)(=O)N2CCn3c(nn(C)c3=O)C2)cc1 | {
"ESOL (logS)": -2.8955242,
"LogP": 0.09471999999999992,
"Molecular Weight": 308.36300000000006,
"QED": 0.7879074622047655
} | C13H16N4O3S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N1CCn2c(nn(C)c2=O)C1'] | [['[5*]N1CCn2c(nn(C)c2=O)C1', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']]] |
CC(CC(O)c1ccccc1)NC(=O)Cc1cccs1 | {
"ESOL (logS)": -7.5832500000000005,
"LogP": 2.9190000000000014,
"Molecular Weight": 289.4,
"QED": 0.858773939733887
} | C16H19NO2S | ['[4*]C(C)CC([8*])O', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C(C)CC([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
[C-]#[N+][C@]12C[C@@H](O)C(C)(C)c3[nH]c4cccc5c4c3[C@]1(O)[C@H](CC[C@]2(C)C=C)C5(C)C | {
"ESOL (logS)": -5.8762875000000045,
"LogP": 4.949290000000005,
"Molecular Weight": 404.55400000000026,
"QED": 0.46520174970890127
} | C26H32N2O2 | ['[5*][N+]#[C-]', '[15*][C@]12C[C@@H](O)C(C)(C)c3[nH]c4cccc5c4c3[C@]1(O)[C@H](CC[C@]2(C)C=C)C5(C)C'] | [['[5*][N+]#[C-]', '[15*][C@]12C[C@@H](O)C(C)(C)c3[nH]c4cccc5c4c3[C@]1(O)[C@H](CC[C@]2(C)C=C)C5(C)C', ['5', '15']]] |
COc1cccc(-c2ccc(C(=O)N3CC(C)C(O)(C4CC4)C3)o2)c1 | {
"ESOL (logS)": -6.595289400000002,
"LogP": 3.188200000000002,
"Molecular Weight": 341.4070000000001,
"QED": 0.9275902364149861
} | C20H23NO4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N1CC(C)C(O)(C2CC2)C1'] | [['[1*]C([6*])=O', '[5*]N1CC(C)C(O)(C2CC2)C1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1cc(CN2Cc3ccccc3CC2C(N)=O)no1 | {
"ESOL (logS)": -4.2911725999999994,
"LogP": 1.39522,
"Molecular Weight": 271.32,
"QED": 0.9154098328516214
} | C15H17N3O2 | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N1Cc2ccccc2CC1[13*]', '[6*]C(N)=O'] | [['[4*]C[8*]', '[5*]N1Cc2ccccc2CC1[13*]', ['4', '5']], ['[6*]C(N)=O', '[5*]N1Cc2ccccc2CC1[13*]', ['6', '13']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']]] |
CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1ccc(F)cc1 | {
"ESOL (logS)": -8.3936162,
"LogP": 3.748800000000002,
"Molecular Weight": 346.431,
"QED": 0.8094617151917788
} | C17H19FN4OS | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', '[15*]C1CC1', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['14', '15']]] |
Clc1ccc(Sc2c(-c3ccc(Cl)cc3)[nH]c3ccc(Cl)cc23)cc1 | {
"ESOL (logS)": -9.443612800000002,
"LogP": 7.946300000000003,
"Molecular Weight": 404.7490000000001,
"QED": 0.36609063261456526
} | C20H12Cl3NS | ['[16*]c1ccc(Cl)cc1', '[11*]S[11*]', '[14*]c1[nH]c2ccc(Cl)cc2c1[16*]', '[16*]c1ccc(Cl)cc1'] | [['[11*]S[11*]', '[16*]c1ccc(Cl)cc1', ['11', '16']], ['[11*]S[11*]', '[14*]c1[nH]c2ccc(Cl)cc2c1[16*]', ['11', '16']], ['[14*]c1[nH]c2ccc(Cl)cc2c1[16*]', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
O=C(Nc1ccccc1)Nc1ccc(-c2cn[nH]c2)cc1 | {
"ESOL (logS)": -5.799594000000001,
"LogP": 3.7207000000000017,
"Molecular Weight": 278.315,
"QED": 0.6830070441467163
} | C16H14N4O | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1cn[nH]c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cn[nH]c1', ['16', '16']]] |
CCCNc1ncc(-c2ccncc2-c2cccc(Cl)c2)s1 | {
"ESOL (logS)": -8.623969200000001,
"LogP": 5.347400000000002,
"Molecular Weight": 329.856,
"QED": 0.6854932067388294
} | C17H16ClN3S | ['[4*]CCC', '[5*]N[5*]', '[14*]c1cnc([14*])s1', '[16*]c1ccncc1[16*]', '[16*]c1cccc(Cl)c1'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[14*]c1cnc([14*])s1', '[16*]c1ccncc1[16*]', ['14', '16']], ['[16*]c1ccncc1[16*]', '[16*]c1cccc(Cl)c1', ['16', '16']]] |
Cc1ccc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)c(C)n1 | {
"ESOL (logS)": -7.856515200000001,
"LogP": 4.940440000000004,
"Molecular Weight": 345.49,
"QED": 0.670450836609506
} | C23H27N3 | ['[16*]c1ccc(C)nc1C', '[14*]c1ccc2cc([16*])ccc2n1', '[4*]CC[8*]', '[5*]N1CCC[C@H]1C'] | [['[4*]CC[8*]', '[5*]N1CCC[C@H]1C', ['4', '5']], ['[4*]CC[8*]', '[14*]c1ccc2cc([16*])ccc2n1', ['8', '16']], ['[14*]c1ccc2cc([16*])ccc2n1', '[16*]c1ccc(C)nc1C', ['14', '16']]] |
COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)CN1CCCCC1)CC2 | {
"ESOL (logS)": -8.229358000000005,
"LogP": 3.802900000000003,
"Molecular Weight": 412.5050000000004,
"QED": 0.7492001823573632
} | C24H29FN2O3 | ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1c1ccc(F)cc1', '[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCc2cc([16*])c([16*])cc2C1c1ccc(F)cc1', ['1', '5']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1c1ccc(F)cc1', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1c1ccc(F)cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['4', '5']]] |
CC(=O)SC1CCCC(c2cc(=O)c3ccc4ccccc4c3o2)C1 | {
"ESOL (logS)": -6.550044000000003,
"LogP": 5.252100000000004,
"Molecular Weight": 352.4550000000001,
"QED": 0.5908844218869144
} | C21H20O3S | ['[11*]SC(C)=O', '[15*]C1CCCC([15*])C1', '[14*]c1cc(=O)c2ccc3ccccc3c2o1'] | [['[11*]SC(C)=O', '[15*]C1CCCC([15*])C1', ['11', '15']], ['[14*]c1cc(=O)c2ccc3ccccc3c2o1', '[15*]C1CCCC([15*])C1', ['14', '15']]] |
O=C(Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc3c(cc21)OCO3)Nc1ccccc1 | {
"ESOL (logS)": -7.896465600000003,
"LogP": 3.2017000000000015,
"Molecular Weight": 462.48300000000023,
"QED": 0.4885783710613066
} | C24H18N2O6S | ['[1*]C(=O)C[8*]', '[9*]n1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc3c(cc21)OCO3', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc3c(cc21)OCO3', ['8', '9']]] |
Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)ncc2C(=O)NCC2CCCO2)c(C)c1 | {
"ESOL (logS)": -10.676226400000004,
"LogP": 5.3232400000000055,
"Molecular Weight": 456.54600000000033,
"QED": 0.4992789256864751
} | C27H28N4O3 | ['[16*]c1c(C)cc(C)cc1C', '[3*]O[3*]', '[14*]c1cc([16*])c([16*])cn1', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1c(C)cc(C)cc1C', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc([16*])c([16*])cn1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[1*]C([6*])=O... |
CC(C)Cc1ncc(CN2CCN(CC(F)F)CC2)s1 | {
"ESOL (logS)": -7.6135254,
"LogP": 2.7243000000000013,
"Molecular Weight": 303.42199999999997,
"QED": 0.8053579933040151
} | C14H23F2N3S | ['[8*]CC(C)C', '[14*]c1cnc([14*])s1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]CC(F)F'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC(F)F', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[8*]CC(C)C', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']]] |
Cc1noc(CNC(=O)N(C)C2CCCCC2)n1 | {
"ESOL (logS)": -4.4612072,
"LogP": 1.85212,
"Molecular Weight": 252.31799999999993,
"QED": 0.8907919689523575
} | C12H20N4O2 | ['[14*]c1nc(C)no1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
COc1ccc(C2CC3(CC(C)(C)N=C(SC)N3)Oc3cc(O)cc(C)c32)cc1 | {
"ESOL (logS)": -6.380657600000005,
"LogP": 4.810820000000005,
"Molecular Weight": 412.5550000000001,
"QED": 0.7410698450054741
} | C23H28N2O3S | ['[3*]OC', '[16*]c1ccc(C2CC3(CC(C)(C)N=C(SC)N3)Oc3cc(O)cc(C)c32)cc1'] | [['[3*]OC', '[16*]c1ccc(C2CC3(CC(C)(C)N=C(SC)N3)Oc3cc(O)cc(C)c32)cc1', ['3', '16']]] |
O=C1c2ccccc2C(=O)N1CCCCCCCCCCOc1ccc(Cl)cc1 | {
"ESOL (logS)": -14.954013000000003,
"LogP": 6.135800000000007,
"Molecular Weight": 413.94500000000005,
"QED": 0.3100421853912998
} | C24H28ClNO3 | ['[10*]N1C(=O)c2ccccc2C1=O', '[4*]CCCCCCCCCC[8*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CCCCCCCCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CCCCCCCCCC[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']]] |
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc(Br)cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | {
"ESOL (logS)": -10.781191399999996,
"LogP": 10.621599999999994,
"Molecular Weight": 576.707,
"QED": 0.3251698345552228
} | C36H50BrN | ['C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc(Br)cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12'] | [] |
CC(C)N1CCc2nc(NC(=O)N[C@H](C)c3ccccc3)cc3[nH]nc1c23 | {
"ESOL (logS)": -6.872853600000001,
"LogP": 3.611500000000002,
"Molecular Weight": 364.4530000000001,
"QED": 0.6600145280501752
} | C20H24N6O | ['[4*]C(C)C', '[5*]N1CCc2nc([14*])cc3[nH]nc1c23', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N1CCc2nc([14*])cc3[nH]nc1c23', ['4', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2nc([14*])cc3[nH]nc1c23', ['5', '14']], ['[4*][C@@H]([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
CN1C(=O)CCc2cc(-c3nccc(N)n3)ccc21 | {
"ESOL (logS)": -2.8565405999999998,
"LogP": 1.6347999999999998,
"Molecular Weight": 254.293,
"QED": 0.8392260046653324
} | C14H14N4O | ['[16*]c1ccc2c(c1)CCC(=O)N2C', '[14*]c1nccc(N)n1'] | [['[14*]c1nccc(N)n1', '[16*]c1ccc2c(c1)CCC(=O)N2C', ['14', '16']]] |
Cc1cc(=O)c(C(=O)N2CCN([C@@H](C)C(=O)N3CCCCC3)CC2)nn1-c1ccccc1 | {
"ESOL (logS)": -6.187596400000002,
"LogP": 1.69972,
"Molecular Weight": 437.54400000000027,
"QED": 0.7276045566767885
} | C24H31N5O3 | ['[9*]n1nc([14*])c(=O)cc1C', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)[C@@H]([4*])C', '[5*]N1CCCCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c(=O)cc1C', ['6', '14']], ['[9*]n1nc([14*])c(=O)cc1C', '[16*]c1ccccc1', ['9', '16']]] |
CCCn1c(=O)c2nc(-c3cc(NC(=O)[C@@H](C)c4ccccc4)nn3C)[nH]c2n(CCC)c1=O | {
"ESOL (logS)": -9.768830400000002,
"LogP": 2.849000000000001,
"Molecular Weight": 463.5420000000002,
"QED": 0.4163895122989944
} | C24H29N7O3 | ['[8*]CCC', '[9*]n1c(=O)c2nc([14*])[nH]c2n([9*])c1=O', '[14*]c1cc([14*])n(C)n1', '[5*]N[5*]', '[1*]C(=O)[C@H]([8*])C', '[16*]c1ccccc1', '[8*]CCC'] | [['[1*]C(=O)[C@H]([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', ['5', '14']], ['[8*]CCC', '[9*]n1c(=O)c2nc([14*])[nH]c2n([9*])c1=O', ['8', '9']], ['[8*]CCC', '[9*]n1c(=O)c2nc([14*])[nH]c2n([9*])c1=O', ['8', '9']], ['[1*]C(=O)[C@H]([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c(=O)c2nc([1... |
COC(=O)/C=C1/C(=O)N2C1S(=O)(=O)[C@@](C)(COC(C)=O)[C@@H]2C(=O)O | {
"ESOL (logS)": -3.474458600000002,
"LogP": -1.5424999999999982,
"Molecular Weight": 361.32800000000015,
"QED": 0.35747512070370485
} | C13H15NO9S | ['[3*]OC', '[1*]C(=O)C=[7*]', '[7*]=C1C(=O)N2C1S(=O)(=O)[C@]([13*])(C)[C@@H]2[13*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(C)=O', '[6*]C(=O)O'] | [['[1*]C(=O)C=[7*]', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[6*]C(=O)O', '[7*]=C1C(=O)N2C1S(=O)(=O)[C@]([13*])(C)[C@@H]2[13*]', ['6', '13']], ['[1*]C(=O)C=[7*]', '[7*]=C1C(=O)N2C1S(=O)(=O)[C@]([13*])(C)[C@@H]2[13*]', ['7', '7']], ['[4*]C[8*]', '[7*]=C1C... |
Br.c1ccc(-c2ccc(CN3C4=NCCCCN4c4ccccc43)cc2)cc1 | {
"ESOL (logS)": -8.277139200000004,
"LogP": 5.907900000000005,
"Molecular Weight": 434.38100000000014,
"QED": 0.5106641089872022
} | C24H24BrN3 | ['Br', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1C2=NCCCCN2c2ccccc21'] | [['[4*]C[8*]', '[5*]N1C2=NCCCCN2c2ccccc21', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CC(=O)Nc1ccccc1Nc1nc(NCCO)nc(N2CCCC2)n1 | {
"ESOL (logS)": -7.4381316,
"LogP": 1.5779999999999996,
"Molecular Weight": 357.4180000000002,
"QED": 0.5902824873327502
} | C17H23N7O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[4*]CCO', '[5*]N1CCCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCCC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]... |
O=C(CCc1ccccc1F)Nc1nc(C2CC2)cs1 | {
"ESOL (logS)": -7.426717600000002,
"LogP": 3.730900000000002,
"Molecular Weight": 290.36299999999994,
"QED": 0.9113134683928525
} | C15H15FN2OS | ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[15*]C1CC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[14*]c1csc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
COCCOn1c(Sc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O | {
"ESOL (logS)": -8.3946106,
"LogP": 2.5030400000000004,
"Molecular Weight": 364.4670000000001,
"QED": 0.6035819789581547
} | C18H24N2O4S | ['[3*]OC', '[4*]CC[4*]', '[3*]On1c([14*])c([16*])c(=O)[nH]c1=O', '[11*]S[11*]', '[16*]c1cc(C)cc(C)c1', '[8*]C(C)C'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]On1c([14*])c([16*])c(=O)[nH]c1=O', '[4*]CC[4*]', ['3', '4']], ['[8*]C(C)C', '[3*]On1c([14*])c([16*])c(=O)[nH]c1=O', ['8', '16']], ['[11*]S[11*]', '[3*]On1c([14*])c([16*])c(=O)[nH]c1=O', ['11', '14']], ['[11*]S[11*]', '[16*]c1cc(C)cc(C)c1', ['11', '16']]] |
CN(C[C@@H](CCNCCc1ccccc1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -13.678662800000005,
"LogP": 4.966700000000005,
"Molecular Weight": 457.03900000000016,
"QED": 0.4143855216251628
} | C25H29ClN2O2S | ['[5*]N([5*])C', '[4*]CC[C@@H]([8*])C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[16*]c1cccc(Cl)c1', '[12*]S(=O)(=O)c1ccccc1'] | [['[4*]CC[C@@H]([8*])C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[C@@H]([8*])C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[4*]CC[C@@H]([8*])C[4*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@@](C)(O)[C@@H]1CC=C(C)[C@H]21 | {
"ESOL (logS)": -1.827576199999999,
"LogP": 1.1822000000000001,
"Molecular Weight": 264.3209999999999,
"QED": 0.39157339164712607
} | C15H20O4 | ['C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@H](O)[C@@H]12'] | [] |
COC(=O)Cn1cc(NC(=O)c2snnc2C)cn1 | {
"ESOL (logS)": -4.245083,
"LogP": 0.4683200000000001,
"Molecular Weight": 281.297,
"QED": 0.8177060593029548
} | C10H11N5O3S | ['[3*]OC', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1snnc1C'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1snnc1C', ['6', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']]] |
Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1 | {
"ESOL (logS)": -9.845612800000003,
"LogP": 3.7719400000000025,
"Molecular Weight": 469.5630000000003,
"QED": 0.5646528872287364
} | C24H27N3O5S | ['[7*]=Cc1ccc(C)cc1', '[7*]=Cc1onc(C)c1S([12*])(=O)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[7*]=Cc1onc(C)c1S([12*])(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[7*]=Cc1ccc(C)cc1', '[7*]=Cc1onc(C)c1S([12*])(=O)=O', ['7', '7']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14... |
CCCN(CCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12 | {
"ESOL (logS)": -9.922071200000001,
"LogP": 4.6662000000000035,
"Molecular Weight": 348.446,
"QED": 0.4983261036000027
} | C22H24N2O2 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[1*]C(=O)C([6*])=O', '[14*]c1[nH]c2ccccc2c1[16*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([6*])=O', '[14*]c1[nH]c2ccccc2c1[16*]', ['6', '16']], ['[14*]c1[nH]c2ccccc2c1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
CC(C)NCC(O)COc1ccc(C(=O)O)cc1 | {
"ESOL (logS)": -6.835622599999999,
"LogP": 1.1224999999999992,
"Molecular Weight": 253.298,
"QED": 0.6784352449299552
} | C13H19NO4 | ['[4*]C(C)C', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CN(C(=O)c1ccc(C(F)(F)F)cc1)c1ccc(O)cc1 | {
"ESOL (logS)": -5.2758,
"LogP": 3.6876000000000015,
"Molecular Weight": 295.26,
"QED": 0.9176452007945997
} | C15H12F3NO2 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccc(O)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Clc1ccc(CN2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1Cl | {
"ESOL (logS)": -7.009285200000004,
"LogP": 5.388400000000005,
"Molecular Weight": 391.3860000000002,
"QED": 0.6241174712677695
} | C22H28Cl2N2 | ['[16*]c1ccc(Cl)c(Cl)c1', '[4*]C[8*]', '[5*]N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21'] | [['[4*]C[8*]', '[5*]N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
COc1ccc([C@]23Cc4cc(C#N)ccc4[C@H](O2)c2c(cc(C)n(-c4ccccc4)c2=O)O3)cc1 | {
"ESOL (logS)": -7.639762000000005,
"LogP": 4.933700000000005,
"Molecular Weight": 462.5050000000002,
"QED": 0.43152244126288153
} | C29H22N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1c(C)cc2c(c1=O)[C@H]1O[C@]([13*])(Cc3cc(C#N)ccc31)O2', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1c(C)cc2c(c1=O)[C@H]1O[C@]([13*])(Cc3cc(C#N)ccc31)O2', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1c(C)cc2c(c1=O)[C@H]1O[C@]([13*])(Cc3cc(C#N)ccc31)O2', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
Cc1ccccc1C1CC(=O)N(CCN2CCN(c3ccccc3)CC2)C1=O | {
"ESOL (logS)": -7.292049200000001,
"LogP": 2.659720000000001,
"Molecular Weight": 377.4880000000001,
"QED": 0.7517426841636065
} | C23H27N3O2 | ['[16*]c1ccccc1C', '[10*]N1C(=O)CC([15*])C1=O', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[4*]CC[8*]', '[10*]N1C(=O)CC([15*])C1=O', ['8', '10']], ['[10*]N1C(=O)CC([15*])C1=O', '[16*]c1ccccc1C', ['15', '16']]] |
Cc1nn(-c2ccccc2)c(C)c1C(=O)N(C)Cc1ccc(F)cc1 | {
"ESOL (logS)": -7.151144800000002,
"LogP": 3.9004400000000032,
"Molecular Weight": 337.39799999999997,
"QED": 0.7240466035160456
} | C20H20FN3O | ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc(C)c([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1', ['9', '16']]] |
COc1ccc(CN(C(=O)c2cn[nH]n2)C2CC2)cc1 | {
"ESOL (logS)": -5.9177126,
"LogP": 1.6180999999999999,
"Molecular Weight": 272.308,
"QED": 0.89742887116703
} | C14H16N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1cn[nH]n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cn[nH]n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C=C(C)CC(C(=O)OC)S(=O)(=O)c1ncn(C(=O)N(CC)CC)n1 | {
"ESOL (logS)": -7.261989,
"LogP": 0.8694999999999999,
"Molecular Weight": 358.42000000000013,
"QED": 0.5249287794753538
} | C14H22N4O5S | ['[1*]C(=O)C(CC(=C)C)S(=O)(=O)c1ncn(C([1*])=O)n1', '[3*]OC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[1*]C(=O)C(CC(=C)C)S(=O)(=O)c1ncn(C([1*])=O)n1', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(CC(=C)C)S(=O)(=O)c1ncn(C([1*])=O)n1', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']]] |
CC(C)c1cc(NC(=O)CNC(=O)c2cc(F)cc(F)c2)[nH]n1 | {
"ESOL (logS)": -6.515627,
"LogP": 2.1798,
"Molecular Weight": 322.31499999999994,
"QED": 0.788336399053875
} | C15H16F2N4O2 | ['[8*]C(C)C', '[14*]c1cc([14*])[nH]n1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1', ['6', '16']], ['[8*]C(C)C', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
CCN(C)C(=O)c1ccc(CNc2ncnc(N3CCc4ccccc4C3)n2)cc1 | {
"ESOL (logS)": -8.290641400000002,
"LogP": 3.138300000000002,
"Molecular Weight": 402.5020000000002,
"QED": 0.6828378932477988
} | C23H26N6O | ['[4*]CC', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncnc([14*])n1', '[5*]N1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc([14*])n1', ['5', '14']], ['[5*]N1CCc2ccccc2C1', '[14*]c1ncnc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c... |
COc1ccc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1 | {
"ESOL (logS)": -5.582814200000001,
"LogP": 2.8245000000000013,
"Molecular Weight": 334.4160000000001,
"QED": 0.9228045744377734
} | C18H26N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*... |
COc1ccc(Cc2c[nH]c3ccccc3c2=O)cc1OC | {
"ESOL (logS)": -6.342838600000002,
"LogP": 3.1361000000000017,
"Molecular Weight": 295.3380000000001,
"QED": 0.8042166036807112
} | C18H17NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc2c1=O', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1c[nH]c2ccccc2c1=O', ['8', '16']]] |
N#CCc1nnc2scc(-c3cc4ccccc4o3)n12 | {
"ESOL (logS)": -4.722084800000001,
"LogP": 3.270080000000002,
"Molecular Weight": 280.312,
"QED": 0.5648719820134372
} | C14H8N4OS | ['[8*]CC#N', '[14*]c1csc2nnc([14*])n12', '[14*]c1cc2ccccc2o1'] | [['[8*]CC#N', '[14*]c1csc2nnc([14*])n12', ['8', '14']], ['[14*]c1csc2nnc([14*])n12', '[14*]c1cc2ccccc2o1', ['14', '14']]] |
N#C/C(=C\c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1 | {
"ESOL (logS)": -12.534962200000002,
"LogP": 5.003880000000002,
"Molecular Weight": 582.0190000000002,
"QED": 0.09398169868540276
} | C25H16ClN5O6S2 | ['[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1ccccc1[16*]', '[3*]OS(=O)(=O)c1ccccc1[N+](=O)[O-]', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', ['1', '5']], ['[3*]OS(=O)(=O)c1ccccc1[N+](=O)[O-]', '[7*]=Cc1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1ccccc1[16*]', ['7', '7']], ['[8*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(Cl)... |
Cc1cccc(-c2nc(C(=O)NC(C)(C)c3nccs3)ccc2C2CC2)c1 | {
"ESOL (logS)": -8.735873200000004,
"LogP": 5.056020000000004,
"Molecular Weight": 377.51300000000015,
"QED": 0.6763344933380054
} | C22H23N3OS | ['[16*]c1cccc(C)c1', '[14*]c1ccc([16*])c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])(C)C', '[14*]c1nccs1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c([14*])n1', ['6', '14']], ['[4*]C([8*])(C)C', '[14*]c1nccs1', ['8', '14']], ['[14*]c1ccc([16*])c([14*])n1', '[16*]c1cccc(C)c1', ['14', '16']], ['[15*]C1CC1', '[14*]c1ccc([16*])c([14*])n1', ['1... |
COc1ccc2c(C)c(CC(=O)NC(C)CO)c(=O)oc2c1OC | {
"ESOL (logS)": -6.5608228,
"LogP": 1.15812,
"Molecular Weight": 335.3560000000001,
"QED": 0.7688619770745818
} | C17H21NO6 | ['[3*]OC', '[16*]c1ccc2c(C)c([16*])c(=O)oc2c1[16*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C(C)CO', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2c(C)c([16*])c(=O)oc2c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c(C)c([16*])c(=O)oc2c1[16*]', ['3', '16']], ['[4*]C(C)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c(C)c([16*])c(=O)oc2c1[16*]', ['8', '16']]] |
N#Cc1ccc(C(=O)NCC(=O)NC2(c3ccccc3)CC2)cc1 | {
"ESOL (logS)": -6.509012200000001,
"LogP": 2.0935799999999993,
"Molecular Weight": 319.3640000000001,
"QED": 0.8851372090046499
} | C19H17N3O2 | ['[16*]c1ccc(C#N)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1([15*])CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
CSc1nnc(C2COCCN2)n1-c1ccccc1 | {
"ESOL (logS)": -4.351025999999999,
"LogP": 1.6500999999999997,
"Molecular Weight": 276.365,
"QED": 0.8639447350304902
} | C13H16N4OS | ['[11*]SC', '[9*]n1c([14*])nnc1[14*]', '[13*]C1COCCN1', '[16*]c1ccccc1'] | [['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]SC', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[13*]C1COCCN1', '[9*]n1c([14*])nnc1[14*]', ['13', '14']]] |
COC(=O)CCSc1nnc(N2CCC(C)CC2)n1C1CC1 | {
"ESOL (logS)": -7.407425,
"LogP": 2.5045,
"Molecular Weight": 324.4500000000001,
"QED": 0.5917608144602438
} | C15H24N4O2S | ['[3*]OC', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[5*]N1CCC(C)CC1', '[15*]C1CC1'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCC(C)CC1', '[9*]n1c([14*])nnc1[14*]', ['5', '14']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
CCOC(=O)C[C@@H](CC(=O)NCCN[C@H](C)c1ccc(O)c(C(=O)OC)c1)OC(C)=O | {
"ESOL (logS)": -11.415535400000001,
"LogP": 1.2206000000000004,
"Molecular Weight": 438.47700000000026,
"QED": 0.2495040871106914
} | C21H30N2O8 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC([4*])CC([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1ccc(O)c([16*])c1', '[1*]C([6*])=O', '[3*]OC', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(=O)CC([4*])CC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC([4*])CC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC([4*])CC([1*])=O', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]'... |
CCOC(=O)c1nsc(C(=O)N2CCC(C)CC2)c1N | {
"ESOL (logS)": -4.559439,
"LogP": 1.7741,
"Molecular Weight": 297.38000000000005,
"QED": 0.8594019544743763
} | C13H19N3O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', '[1*]C([6*])=O', '[5*]N1CCC(C)CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', ['6', '14']]] |
COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)N1CCCO1 | {
"ESOL (logS)": -10.501363800000002,
"LogP": 4.007920000000003,
"Molecular Weight": 572.6410000000001,
"QED": 0.34422533675458683
} | C31H33FN6O4 | ['[3*]OC', '[16*]c1cccc(F)c1[16*]', '[4*]C[8*]', '[5*]N1C[C@H]([15*])CC[C@H]1[13*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c2ccc([16*])cc12', '[16*]c1ccnc(C)c1', '[6*]C(=O)N1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc(F)c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1C[C@H]([15*])CC[C@H]1[13*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1C[C@H]([15*])CC[C@H]1[13*]', ['5', '15']], ['[6*]C(=O)N1CCCO1', '[5*]N1C[C@H]([15*])CC[C@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1n... |
CCCCNc1ccc(C(=O)OCCCN(CCCC)CCCC)cc1 | {
"ESOL (logS)": -16.226910600000004,
"LogP": 5.347700000000006,
"Molecular Weight": 362.5580000000001,
"QED": 0.3373183278181086
} | C22H38N2O2 | ['[4*]CCCC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N([5*])[5*]', '[4*]CCCC', '[4*]CCCC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1... |
COc1ccc2ccccc2c1CNC(=O)Nc1nncs1 | {
"ESOL (logS)": -6.190702,
"LogP": 3.0216000000000003,
"Molecular Weight": 314.37,
"QED": 0.7758864051046895
} | C15H14N4O2S | ['[3*]OC', '[16*]c1ccc2ccccc2c1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nncs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2ccccc2c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc2ccccc2c1[16*]', ['8', '16']]] |
Cc1ccccc1-c1nnc2n1N(C(=O)C1CCC1)CCS2 | {
"ESOL (logS)": -4.5924364,
"LogP": 2.623920000000001,
"Molecular Weight": 314.41400000000004,
"QED": 0.8548642687623245
} | C16H18N4OS | ['[16*]c1ccccc1C', '[6*]C(=O)N1CCSc2nnc([14*])n21', '[15*]C1CCC1'] | [['[6*]C(=O)N1CCSc2nnc([14*])n21', '[15*]C1CCC1', ['6', '15']], ['[6*]C(=O)N1CCSc2nnc([14*])n21', '[16*]c1ccccc1C', ['14', '16']]] |
N#Cc1cccc2nc(Cc3ccc(O)cc3)nn12 | {
"ESOL (logS)": -3.6709675999999996,
"LogP": 1.8973799999999994,
"Molecular Weight": 250.261,
"QED": 0.7533556561368332
} | C14H10N4O | ['[14*]c1nc2cccc(C#N)n2n1', '[8*]C[8*]', '[16*]c1ccc(O)cc1'] | [['[8*]C[8*]', '[14*]c1nc2cccc(C#N)n2n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CCOc1ccc(OCC(=O)N2C(C)COCC2C)cc1 | {
"ESOL (logS)": -6.4177876000000005,
"LogP": 2.0999,
"Molecular Weight": 293.363,
"QED": 0.8339293111732262
} | C16H23NO4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1C(C)COCC1C'] | [['[1*]C(=O)C[4*]', '[5*]N1C(C)COCC1C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']]] |
CCN1C(=O)CCC2C1CCN2S(=O)(=O)Cc1ccc(C)cc1 | {
"ESOL (logS)": -5.891346,
"LogP": 1.9100199999999998,
"Molecular Weight": 336.45700000000005,
"QED": 0.8438221099795903
} | C17H24N2O3S | ['[8*]CC', '[5*]N1CCC2C1CCC(=O)N2[10*]', '[8*]CS([12*])(=O)=O', '[16*]c1ccc(C)cc1'] | [['[5*]N1CCC2C1CCC(=O)N2[10*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CC', '[5*]N1CCC2C1CCC(=O)N2[10*]', ['8', '10']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.