smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccccc1Oc1ccccc1N | {
"ESOL (logS)": -4.480166200000001,
"LogP": 3.3695200000000014,
"Molecular Weight": 199.25300000000001,
"QED": 0.7524318117617761
} | C13H13NO | ['[16*]c1ccccc1C', '[3*]O[3*]', '[16*]c1ccccc1N'] | [['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1N', ['3', '16']]] |
Br.CCCCCCCCCCCCn1ccc(=N)cc1 | {
"ESOL (logS)": -13.354601700000003,
"LogP": 5.466370000000005,
"Molecular Weight": 343.3529999999999,
"QED": 0.5165763236211353
} | C17H31BrN2 | ['Br', '[8*]CCCCCCCCCCCC', '[9*]n1ccc(=N)cc1'] | [['[8*]CCCCCCCCCCCC', '[9*]n1ccc(=N)cc1', ['8', '9']]] |
CCOC(=O)CNC(=O)N1CCCC1c1c(C)noc1C | {
"ESOL (logS)": -5.306757,
"LogP": 1.70104,
"Molecular Weight": 295.339,
"QED": 0.854585933500007
} | C14H21N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[16*]c1c(C)noc1C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1[13*]', '[16*]c1c(C)noc1C', ['13', '16']]] |
Cc1cc(C)cc(NC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)c1 | {
"ESOL (logS)": -6.147053200000002,
"LogP": 3.236040000000002,
"Molecular Weight": 415.54000000000013,
"QED": 0.8035926033401968
} | C20H21N3O3S2 | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]NC1=NC2CS(=O)(=O)CC2S1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[5*]NC1=NC2CS(=O)(=O)CC2S1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
C[C@@H]([NH2+]Cc1ccc(C(N)=O)o1)c1nc2c(s1)CCCC2 | {
"ESOL (logS)": -6.012940200000001,
"LogP": 1.5384,
"Molecular Weight": 306.4110000000001,
"QED": 0.8782809180271255
} | C15H20N3O2S+ | ['[4*][C@@H]([8*])C', '[5*][NH2+][5*]', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[6*]C(N)=O', '[14*]c1nc2c(s1)CCCC2'] | [['[4*][C@@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[6*]C(N)=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*][C@@H]([8*])C', '[14*]c1nc2c(s1)CCCC2', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
Cc1occc1C(=O)N1CCC2(CC(=O)N(c3ccccn3)C2)C1 | {
"ESOL (logS)": -4.4921802,
"LogP": 2.2522200000000003,
"Molecular Weight": 325.36800000000005,
"QED": 0.8492337067124225
} | C18H19N3O3 | ['[16*]c1ccoc1C', '[1*]C([6*])=O', '[5*]N1CCC2(CC(=O)N([10*])C2)C1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC(=O)N([10*])C2)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']], ['[5*]N1CCC2(CC(=O)N([10*])C2)C1', '[14*]c1ccccn1', ['10', '14']]] |
C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@H](O)[C@H]21 | {
"ESOL (logS)": -4.1334494000000035,
"LogP": 2.8374000000000015,
"Molecular Weight": 510.62700000000035,
"QED": 0.2609264940995864
} | C30H38O7 | ['C=C1C(=O)O[C@@H]2[C@@H]3[C@@]4(C=C[C@@]3(C)[C@]3(C4)C(=O)O[C@@H]4[C@H]5C(C)=CC[C@H]5[C@](C)(O)C[C@H](O)[C@H]43)[C@](C)(O)CC[C@@H]12'] | [] |
O=C(O)[C@H](CSSCCNC(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)C12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -12.767024200000005,
"LogP": 4.486200000000003,
"Molecular Weight": 520.7610000000004,
"QED": 0.29027984512530447
} | C27H40N2O4S2 | ['[4*]C[C@H]([4*])C(=O)O', '[11*]SS[11*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H]([4*])C(=O)O', '[11*]SS[11*]', ['4', '11']], ['[4*]CC[4*]', '[11*]SS[11*]', ['4', '11']], ['[1*]C([6*])=O', '[15*]C12CC3CC(CC... |
N#Cc1cccc(C(=O)N2CCCC2c2cccc(F)c2)c1 | {
"ESOL (logS)": -5.327888200000001,
"LogP": 3.674680000000002,
"Molecular Weight": 294.32899999999995,
"QED": 0.8478177452736431
} | C18H15FN2O | ['[16*]c1cccc(C#N)c1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']], ['[5*]N1CCCC1[13*]', '[16*]c1cccc(F)c1', ['13', '16']]] |
N#CCSc1nc2ncccc2c(=O)n1Cc1ccccc1 | {
"ESOL (logS)": -5.8628216,
"LogP": 2.4554800000000006,
"Molecular Weight": 308.366,
"QED": 0.5466707973172661
} | C16H12N4OS | ['[4*]CC#N', '[11*]S[11*]', '[9*]n1c([14*])nc2ncccc2c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CC#N', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ncccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ncccc2c1=O', ['11', '14']]] |
CCCc1cc2c(=O)c(C(=O)OC)c[nH]c2cc1N(CC)CC | {
"ESOL (logS)": -7.873128200000002,
"LogP": 3.113400000000002,
"Molecular Weight": 316.4010000000001,
"QED": 0.8318332574523492
} | C18H24N2O3 | ['[8*]CCC', '[16*]c1cc2[nH]cc([16*])c(=O)c2cc1[16*]', '[1*]C([6*])=O', '[3*]OC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cc2[nH]cc([16*])c(=O)c2cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc2[nH]cc([16*])c(=O)c2cc1[16*]', ['6', '16']], ['[8*]CCC', '[16*]c1cc2[nH]cc([16*])c(=O)c... |
CSc1ncccc1C(=O)OCC(=O)c1cc2ccccc2o1 | {
"ESOL (logS)": -7.434960200000001,
"LogP": 3.589400000000002,
"Molecular Weight": 327.361,
"QED": 0.4051027846652518
} | C17H13NO4S | ['[11*]SC', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC([6*])=O', '[14*]c1cc2ccccc2o1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[11*]SC', '[14*]c1ncccc1[16*]', ['11', '14']]] |
C/[NH+]=C(/NCCCc1nc2c(s1)CCCC2)N[C@@H]1C[C@H]1C | {
"ESOL (logS)": -5.4997744,
"LogP": 0.6085000000000003,
"Molecular Weight": 307.487,
"QED": 0.4243349849207148
} | C16H27N4S+ | ['[5*]NC(N[5*])=[NH+]C', '[4*]CCC[8*]', '[14*]c1nc2c(s1)CCCC2', '[15*][C@@H]1C[C@H]1C'] | [['[4*]CCC[8*]', '[5*]NC(N[5*])=[NH+]C', ['4', '5']], ['[5*]NC(N[5*])=[NH+]C', '[15*][C@@H]1C[C@H]1C', ['5', '15']], ['[4*]CCC[8*]', '[14*]c1nc2c(s1)CCCC2', ['8', '14']]] |
O=C(Nc1ccccc1)Nc1nnc(-c2ccc3c(c2)OCCO3)o1 | {
"ESOL (logS)": -5.615236600000001,
"LogP": 3.1518000000000006,
"Molecular Weight": 338.3230000000001,
"QED": 0.7610300351146
} | C17H14N4O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc2c(c1)OCCO2', ['14', '16']]] |
O=C(CCCCCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -9.2267042,
"LogP": 2.3568,
"Molecular Weight": 415.47100000000023,
"QED": 0.55005767332355
} | C20H21N3O5S | ['[1*]C(=O)CCCCC[8*]', '[9*]n1c(=O)[nH]c2ccsc2c1=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)CCCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCCCC[8*]', '[9*]n1c(=O)[nH]c2ccsc2c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CCCNC(=O)c1cnc(-c2cccc(OC)c2)nc1N | {
"ESOL (logS)": -6.0340229999999995,
"LogP": 1.8741999999999996,
"Molecular Weight": 286.33500000000004,
"QED": 0.87540847309822
} | C15H18N4O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[14*]c1ncc([16*])c(N)n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1cc(NC(=O)NCc2nc3ccccc3s2)c2ncccc2c1 | {
"ESOL (logS)": -6.6432828000000015,
"LogP": 4.4746200000000025,
"Molecular Weight": 348.4310000000001,
"QED": 0.5737160689636736
} | C19H16N4OS | ['[16*]c1cc(C)cc2cccnc12', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc2cccnc12', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
N#CCCN(C(=O)CN1C(=O)NC2(CCCC2)C1=O)c1ccccc1F | {
"ESOL (logS)": -6.65221,
"LogP": 1.9369799999999995,
"Molecular Weight": 358.373,
"QED": 0.8141296703140403
} | C18H19FN4O3 | ['[4*]CCC#N', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCC2)C1=O', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCC2)C1=O', ['8', '10']]] |
O=[N+]([O-])c1ccc(-c2nc3ccccn3c2-c2ccccc2)cc1 | {
"ESOL (logS)": -6.634253400000001,
"LogP": 4.576500000000003,
"Molecular Weight": 315.33200000000005,
"QED": 0.41059674411174285
} | C19H13N3O2 | ['[16*]c1ccc([N+](=O)[O-])cc1', '[14*]c1nc2ccccn2c1[14*]', '[16*]c1ccccc1'] | [['[14*]c1nc2ccccn2c1[14*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['14', '16']], ['[14*]c1nc2ccccn2c1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -11.008593200000004,
"LogP": 3.7928000000000033,
"Molecular Weight": 535.6660000000003,
"QED": 0.4711927744463737
} | C29H33N3O5S | ['[7*]=Cc1cnc2c(c1)C(=O)N([10*])C[C@H](C)[C@H]([13*])O2', '[8*][C@H](C)CO', '[7*]=Cc1ccccc1', '[4*]C[8*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[7*]=Cc1cnc2c(c1)C(=O)N([10*])C[C@H](C)[C@H]([13*])O2', '[7*]=Cc1ccccc1', ['7', '7']], ['[8*][C@H](C)CO', '[7*]=Cc1cnc2c(c1)C(=O)N([10*])C[C@H](C)[C@H]([13*])O2', ['8', '10']], ['[4*]C[8*]', '[7*]=Cc1cnc2c(c1)C(=O)N([... |
NC(=O)c1csc(C(=O)Nc2ccccc2Cc2ccccc2)c1 | {
"ESOL (logS)": -7.620542200000003,
"LogP": 3.690100000000002,
"Molecular Weight": 336.41600000000005,
"QED": 0.7456543952348795
} | C19H16N2O2S | ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', ['6', '16']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1n[nH]c(C(=O)NCCOCCC(C)C)c1Br | {
"ESOL (logS)": -8.094998599999998,
"LogP": 2.2731199999999996,
"Molecular Weight": 318.2149999999999,
"QED": 0.758036198664897
} | C12H20BrN3O2 | ['[14*]c1[nH]nc(C)c1Br', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CCC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC(C)C', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]nc(C)c1Br', ['6', '14']]] |
CCOc1cccc(NC(=O)c2sc3nc(-c4ccc(F)cc4)ccc3c2N)c1 | {
"ESOL (logS)": -8.965742000000002,
"LogP": 5.335600000000004,
"Molecular Weight": 407.4700000000001,
"QED": 0.4683825756022393
} | C22H18FN3O2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc2c(N)c([14*])sc2n1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc2c(N)c([14*])sc2n1', ['6', '14']], ['[14*]c1ccc2c(N)c([14*])sc2n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1ccc2nc3c(c(N)c2c1)CCN3Cc1ccccc1 | {
"ESOL (logS)": -5.173684000000001,
"LogP": 3.6881200000000023,
"Molecular Weight": 289.38199999999995,
"QED": 0.782089375583836
} | C19H19N3 | ['[5*]N1CCc2c1nc1ccc(C)cc1c2N', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCc2c1nc1ccc(C)cc1c2N', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O | {
"ESOL (logS)": -8.146343400000005,
"LogP": -1.2991999999999946,
"Molecular Weight": 546.5870000000002,
"QED": 0.14740150966845048
} | C22H22N6O7S2 | ['[4*]C(C)(C)C(=O)O', '[1*]C(=O)/C(=N\\O[3*])c1csc(N)n1', '[5*]N[5*]', '[15*][C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12'] | [['[1*]C(=O)/C(=N\\O[3*])c1csc(N)n1', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)/C(=N\\O[3*])c1csc(N)n1', '[4*]C(C)(C)C(=O)O', ['3', '4']], ['[5*]N[5*]', '[15*][C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12', ['5', '15']]] |
CCOc1ccc(N2CCn3c2nn(CC(=O)c2ccccc2)c(=O)c3=O)cc1 | {
"ESOL (logS)": -7.343102,
"LogP": 1.8382999999999998,
"Molecular Weight": 392.4150000000001,
"QED": 0.4699942461343672
} | C21H20N4O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCn2c1nn([9*])c(=O)c2=O', '[6*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCn2c1nn([9*])c(=O)c2=O', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[5*]N1CCn2c1nn([9*])c(=O)c2=O', ['8', '9']]] |
C=CCC1(CO)CCCN(C(=O)c2csc(NC)n2)C1 | {
"ESOL (logS)": -6.1541576000000004,
"LogP": 1.9756,
"Molecular Weight": 295.4080000000001,
"QED": 0.8152519039337824
} | C14H21N3O2S | ['[8*]CC=C', '[5*]N1CCCC([15*])([15*])C1', '[8*]CO', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[5*]NC'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])([15*])C1', ['1', '5']], ['[5*]NC', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[8*]CC=C', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[8*]CO', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']]] |
CCC(C)(O)CCc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 | {
"ESOL (logS)": -10.101608400000003,
"LogP": 4.112900000000002,
"Molecular Weight": 367.4970000000001,
"QED": 0.6264280638048358
} | C21H29N5O | ['[8*]CCC(C)(O)CC', '[9*]n1cnc2c([14*])nc([14*])nc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]C(C)C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[8*]C(C)C', '[9*]n1cnc2c([14*])nc([14*])nc21', ['8', '9']], ['[8*]CCC(C)(O)CC', '[9*]n1cnc2c([14*])nc([14*])nc21', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cn1cc(CCOC(=O)c2c(F)c(F)cc(F)c2F)cn1 | {
"ESOL (logS)": -5.9066874,
"LogP": 2.3760000000000003,
"Molecular Weight": 302.227,
"QED": 0.4946563386671499
} | C13H10F4N2O2 | ['[16*]c1cnn(C)c1', '[4*]CC[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1c(F)c(F)cc(F)c1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1c(F)c(F)cc(F)c1F', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
OC(CN1CCOCC1)c1ccc(-c2ccc3c(c2)CCO3)cc1 | {
"ESOL (logS)": -6.159612600000002,
"LogP": 2.6541000000000006,
"Molecular Weight": 325.40800000000013,
"QED": 0.9383124071341554
} | C20H23NO3 | ['[4*]CC([8*])O', '[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', '[16*]c1ccc2c(c1)CCO2'] | [['[4*]CC([8*])O', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc2c(c1)CCO2', ['16', '16']]] |
C=CCc1ccccc1OCC(=O)Nc1ccc(C(N)=O)cc1 | {
"ESOL (logS)": -8.2090336,
"LogP": 2.5315000000000003,
"Molecular Weight": 310.353,
"QED": 0.7710489416987547
} | C18H18N2O3 | ['[8*]CC=C', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC=C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCc1nc(CNC(=O)[C@@H]2CCC(=O)N(CCc3cccc(F)c3)C2)no1 | {
"ESOL (logS)": -8.1225972,
"LogP": 1.8685999999999994,
"Molecular Weight": 374.41600000000005,
"QED": 0.7992794937403563
} | C19H23FN4O3 | ['[8*]CC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C[C@H]([15*])CCC1=O', '[8*]CC[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C[C@H]([15*])CCC1=O', ['6', '15']], ['[8*]CC[8*]', '[10*]N1C[C@H]([15*])CCC1=O', ['8', '10']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CC[8*]', ... |
Clc1ccc(CSc2ncnn2Cc2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -8.550763800000002,
"LogP": 4.925500000000003,
"Molecular Weight": 350.274,
"QED": 0.6117791678108686
} | C16H13Cl2N3S | ['[16*]c1ccc(Cl)cc1', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1ncnc1[14*]', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1ncnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1ncnc1[14*]', ['11', '14']]] |
CCN(CCn1cccn1)C(=O)Cc1c(C)[nH]c2c(C)ccc(C)c12 | {
"ESOL (logS)": -8.244362800000001,
"LogP": 3.380860000000002,
"Molecular Weight": 338.4550000000001,
"QED": 0.7489566127299881
} | C20H26N4O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[9*]n1cccn1', '[1*]C(=O)C[8*]', '[16*]c1c(C)[nH]c2c(C)ccc(C)c12'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[9*]n1cccn1', ['8', '9']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)[nH]c2c(C)ccc(C)c12', ['8', '16']]] |
Cc1ccc(CNC(=O)C2CC(=O)N(C)C2)c(OCC2CCOC2)c1 | {
"ESOL (logS)": -7.045884000000001,
"LogP": 1.5048199999999996,
"Molecular Weight": 346.4270000000002,
"QED": 0.8476915583011079
} | C19H26N2O4 | ['[16*]c1ccc(C)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC(=O)N(C)C1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCOC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC(=O)N(C)C1', ['6', '15']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1[16*]', ['8'... |
Cc1ncccc1CN1CCN(c2cc(F)ccc2F)CC1 | {
"ESOL (logS)": -5.626771800000002,
"LogP": 2.990420000000002,
"Molecular Weight": 303.35600000000005,
"QED": 0.868775866596941
} | C17H19F2N3 | ['[16*]c1cccnc1C', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1cc(F)ccc1F'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cc(F)ccc1F', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccnc1C', ['8', '16']]] |
CCCCCCCCCCc1c(C)c2ccc(NC(C)=O)cc2oc1=O | {
"ESOL (logS)": -12.810565400000005,
"LogP": 5.743020000000007,
"Molecular Weight": 357.49400000000014,
"QED": 0.43532961123491587
} | C22H31NO3 | ['[8*]CCCCCCCCCC', '[16*]c1ccc2c(C)c([16*])c(=O)oc2c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(C)c([16*])c(=O)oc2c1', ['5', '16']], ['[8*]CCCCCCCCCC', '[16*]c1ccc2c(C)c([16*])c(=O)oc2c1', ['8', '16']]] |
O=[P@]1(c2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O | {
"ESOL (logS)": -14.482144800000007,
"LogP": 5.694800000000007,
"Molecular Weight": 544.5840000000003,
"QED": 0.24454906849100927
} | C32H33O6P | ['[13*][C@H]1O[P@](=O)(c2ccccc2)[C@H](O)[C@@H]([15*])[C@@H]1[15*]', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1O[P@](=O)(c2ccccc2)[C@H](O)[C@@H]([15*])[C@@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*][C@H]1O[P@](=O)(c2ccccc2)[C@H](O)[C@@H]([15*... |
CC(C)CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)Oc2ccccc2)ccc2ccccc12 | {
"ESOL (logS)": -27.176466700000006,
"LogP": 6.962070000000009,
"Molecular Weight": 888.1230000000002,
"QED": 0.010500785218632241
} | C51H65N7O7 | ['[4*]CCC(C)C', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1[16*]', '[16*]c1ccc2ccccc2c1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC(C)C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '... |
CCOc1ccccc1-n1c([S-])c(C(=O)Nc2ccc(C)cc2)[n+]2ccccc12 | {
"ESOL (logS)": -8.282912000000003,
"LogP": 4.081220000000003,
"Molecular Weight": 403.50700000000006,
"QED": 0.40346544422957803
} | C23H21N3O2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[9*]n1c([S-])c([14*])[n+]2ccccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1'] | [['[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*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c([S-])c([14*])[n+]2ccccc12', ['6', '14']], ['[9*]n1c([S-])c([14*])[n+]2ccccc12', '[16*]c1ccccc1[16*]', ['9', '16']... |
Cc1ccn(C)c(=O)c1NC(=O)c1cccc(OCC(F)F)n1 | {
"ESOL (logS)": -6.398953400000001,
"LogP": 1.9849199999999998,
"Molecular Weight": 323.29900000000004,
"QED": 0.9130612617027019
} | C15H15F2N3O3 | ['[16*]c1c(C)ccn(C)c1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1cccc([14*])n1', ['3', '14']], ['[5*]N[5*]', '[16*]c1c(C)ccn(C)c1=O', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']]] |
CC(C)c1ccc(C(=O)NC2(CO)CCCC2)cc1 | {
"ESOL (logS)": -5.9487499999999995,
"LogP": 2.844900000000001,
"Molecular Weight": 261.3649999999999,
"QED": 0.8752765715258469
} | C16H23NO2 | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CO', '[15*]C1([15*])CCCC1', ['8', '15']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cc(Cc2nc3c(N)ncnc3n2CCCC#CCO)cc(OC)c1OC | {
"ESOL (logS)": -8.719694400000002,
"LogP": 1.8010000000000002,
"Molecular Weight": 411.4620000000002,
"QED": 0.4256066134602466
} | C21H25N5O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[8*]C[8*]', '[9*]n1c([14*])nc2c(N)ncnc21', '[8*]CCCC#CCO', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[8*]CCCC#CCO', '[9*]n1c([14*])nc2c(N)ncnc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])nc2c(N)ncnc21', ['8', '14']], ['[8*]C[8*... |
CCCS(=O)(=O)c1cccc(NC(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1 | {
"ESOL (logS)": -13.079195400000003,
"LogP": 4.932200000000003,
"Molecular Weight": 536.4370000000002,
"QED": 0.3354978558855375
} | C24H23Cl2N3O5S | ['[16*]c1cccc(S(=O)(=O)CCC)c1', '[5*]N[5*]', '[4*]C(C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(Cl)cncc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(S(=O)(=O)CCC)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(Cl)cncc1Cl', ['6', '16']], ['[4*]C(C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccccc1CN(C)C(=O)Cc1c(C)noc1C | {
"ESOL (logS)": -6.0551624,
"LogP": 2.800960000000001,
"Molecular Weight": 272.348,
"QED": 0.8594559899251675
} | C16H20N2O2 | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
Cc1c(S(=O)(=O)N2CCCCC2)cc(C(=O)NC2CC2)n1C | {
"ESOL (logS)": -5.3698924,
"LogP": 1.4003199999999998,
"Molecular Weight": 325.434,
"QED": 0.9094188157145238
} | C15H23N3O3S | ['[12*]S(=O)(=O)c1cc([14*])n(C)c1C', '[5*]N1CCCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1cc([14*])n(C)c1C', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([14*])n(C)c1C', ['6', '14']]] |
CCC1CCCN(C(=O)c2n[nH]c3ccccc23)C1 | {
"ESOL (logS)": -4.497302400000001,
"LogP": 2.825100000000001,
"Molecular Weight": 257.33700000000005,
"QED": 0.8989638174547014
} | C15H19N3O | ['[8*]CC', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12', ['6', '14']], ['[8*]CC', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
O=C1/C(=N\NC(=S)NO)c2cc(Cl)ccc2N1CN1CCOCC1 | {
"ESOL (logS)": -4.095201800000002,
"LogP": 0.5336999999999998,
"Molecular Weight": 369.83400000000023,
"QED": 0.5287982626478543
} | C14H16ClN5O3S | ['O=C1/C(=N\\NC(=S)NO)c2cc(Cl)ccc2N1CN1CCOCC1'] | [] |
COC(=O)c1cc(CNc2ccc3nnnn3n2)ccc1OC | {
"ESOL (logS)": -5.4124490000000005,
"LogP": 0.9265999999999999,
"Molecular Weight": 314.3050000000001,
"QED": 0.6935526259895155
} | C14H14N6O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccc2nnnn2n1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2nnnn2n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
COc1ccc(Br)c(C(=O)Nc2ncc(C)s2)c1 | {
"ESOL (logS)": -5.947858200000001,
"LogP": 3.474920000000002,
"Molecular Weight": 327.20300000000003,
"QED": 0.938994412273765
} | C12H11BrN2O2S | ['[3*]OC', '[16*]c1ccc(Br)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncc(C)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Br)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)c([16*])c1', ['6', '16']]] |
COc1ncnc(N)c1CNCc1csc(C(C)(C)C)n1 | {
"ESOL (logS)": -6.1820786000000005,
"LogP": 2.1112,
"Molecular Weight": 307.42300000000006,
"QED": 0.8796519152968119
} | C14H21N5OS | ['[3*]OC', '[14*]c1ncnc(N)c1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[8*]C(C)(C)C'] | [['[3*]OC', '[14*]c1ncnc(N)c1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ncnc(N)c1[16*]', ['8', '16']]] |
COc1ccc(Cn2c(=O)c(C(=O)OC(C)C)cc3c(NC(=O)C45CC6CC(CC(C6)C4)C5)cccc32)cc1 | {
"ESOL (logS)": -11.476078800000007,
"LogP": 5.7785000000000055,
"Molecular Weight": 528.6490000000005,
"QED": 0.3931128343750947
} | C32H36N2O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1c(=O)c([16*])cc2c([16*])cccc21', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1c(=O)c([16*])cc2c([16*])cccc21', ['5', '16']], ['[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2', ['6', '15']], ['[1*]C([6*])... |
Cc1cc(CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)on1 | {
"ESOL (logS)": -8.728443400000002,
"LogP": 3.9810200000000027,
"Molecular Weight": 387.48400000000004,
"QED": 0.5964248033574785
} | C19H22FN5OS | ['[14*]c1cc(C)no1', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[4*]C[8*]', '[5*]N1CCCCC1', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cc(C)no1', ['8', '14']], ['[4*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
CC=CC=CC1NCCc2c1cc(OC)c(OC)c2OC | {
"ESOL (logS)": -6.913970000000001,
"LogP": 3.031500000000001,
"Molecular Weight": 289.37500000000006,
"QED": 0.8458319282467697
} | C17H23NO3 | ['[7*]=CC', '[7*]=CC=[7*]', '[7*]=CC1NCCc2c1cc([16*])c([16*])c2[16*]', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=CC1NCCc2c1cc([16*])c([16*])c2[16*]', ['3', '16']], ['[3*]OC', '[7*]=CC1NCCc2c1cc([16*])c([16*])c2[16*]', ['3', '16']], ['[3*]OC', '[7*]=CC1NCCc2c1cc([16*])c([16*])c2[16*]', ['3', '16']], ['[7*]=CC', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=CC1NCCc2c1cc([16*])c([16*])c2[16*]', ['7', '7']]] |
O=C(NCCc1ccccn1)Nc1cc(C(F)(F)F)c[nH]c1=O | {
"ESOL (logS)": -5.7832506,
"LogP": 2.1529,
"Molecular Weight": 326.278,
"QED": 0.8044492483331284
} | C14H13F3N4O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccccn1', '[5*]N[5*]', '[16*]c1c[nH]c(=O)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c[nH]c(=O)c([16*])c1', ['5', '16']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1c[nH]c(=O)c([16*])c1', ['8', '16']]] |
COc1cccc(NC(=O)NCc2ccsc2)c1OC | {
"ESOL (logS)": -6.901442000000002,
"LogP": 3.0870000000000015,
"Molecular Weight": 292.36000000000007,
"QED": 0.8899946249440209
} | C14H16N2O3S | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccsc1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccsc... |
CCCN1CCN(S(=O)(=O)c2cc(C)c(Cl)cc2C)CC1 | {
"ESOL (logS)": -6.337540400000002,
"LogP": 2.673140000000001,
"Molecular Weight": 330.8810000000001,
"QED": 0.8518773497050726
} | C15H23ClN2O2S | ['[4*]CCC', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cc(C)c(Cl)cc1C'] | [['[4*]CCC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cc(C)c(Cl)cc1C', ['5', '12']]] |
C=CCOc1ccc(C(=O)N(CC)CC)cc1Br | {
"ESOL (logS)": -8.2861004,
"LogP": 3.4959000000000024,
"Molecular Weight": 312.20699999999994,
"QED": 0.7525589813806243
} | C14H18BrNO2 | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1ccc([16*])c(Br)c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Br)c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Br)c1', ['6', '16']]] |
C=CCO[C@@H]1CC[C@H](C)[C@]2(Cc3cc(C(=O)O)ccc3O2)C1(C)C | {
"ESOL (logS)": -7.158682800000001,
"LogP": 4.0858000000000025,
"Molecular Weight": 330.4240000000001,
"QED": 0.8450607021887941
} | C20H26O4 | ['[4*]CC=C', '[3*]O[3*]', '[15*][C@@H]1CC[C@H](C)[C@]2(Cc3cc([16*])ccc3O2)C1(C)C', '[6*]C(=O)O'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1CC[C@H](C)[C@]2(Cc3cc([16*])ccc3O2)C1(C)C', ['3', '15']], ['[6*]C(=O)O', '[15*][C@@H]1CC[C@H](C)[C@]2(Cc3cc([16*])ccc3O2)C1(C)C', ['6', '16']]] |
COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)nc1 | {
"ESOL (logS)": -5.8930302,
"LogP": 2.3224,
"Molecular Weight": 326.761,
"QED": 0.6880981111297566
} | C13H11ClN2O4S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)nc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)nc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
O=C(O)c1ccccc1-c1cc(Cl)cc(Cl)c1 | {
"ESOL (logS)": -5.590006200000001,
"LogP": 4.358600000000002,
"Molecular Weight": 267.111,
"QED": 0.8772478689475433
} | C13H8Cl2O2 | ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1cc(Cl)cc(Cl)c1', ['16', '16']]] |
Brc1ccc(/C=N/Nc2cnc3ccccc3n2)cc1 | {
"ESOL (logS)": -6.1766760000000005,
"LogP": 3.838300000000001,
"Molecular Weight": 327.18500000000006,
"QED": 0.5873258208800843
} | C15H11BrN4 | ['Brc1ccc(/C=N/Nc2cnc3ccccc3n2)cc1'] | [] |
Cc1cnc(C(=O)NCC(=O)c2ccccc2Cl)cn1 | {
"ESOL (logS)": -5.558482000000001,
"LogP": 2.05112,
"Molecular Weight": 289.72200000000004,
"QED": 0.8745279649840989
} | C14H12ClN3O2 | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']], ['[4*]CC([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
Cc1cc(C)cc(N(CCC#N)C(=O)COc2cccc(C#N)c2)c1 | {
"ESOL (logS)": -8.288528200000002,
"LogP": 3.5008000000000026,
"Molecular Weight": 333.391,
"QED": 0.8103842498775473
} | C20H19N3O2 | ['[16*]c1cc(C)cc(C)c1', '[5*]N([5*])[5*]', '[4*]CCC#N', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C#N)c1', ['3', '16']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']]] |
I.Nc1nc2c(s1)-c1ccccc1C2 | {
"ESOL (logS)": -3.3723704000000008,
"LogP": 2.9145000000000003,
"Molecular Weight": 316.16700000000003,
"QED": 0.6478119763677452
} | C10H9IN2S | ['I', 'Nc1nc2c(s1)-c1ccccc1C2'] | [] |
CN1C(=O)CC2(C1=O)C(=O)N(CCCC(=O)O)c1ccc(F)cc12 | {
"ESOL (logS)": -4.960746599999999,
"LogP": 0.6635999999999997,
"Molecular Weight": 334.303,
"QED": 0.6447484309395172
} | C16H15FN2O5 | ['CN1C(=O)CC2(C1=O)C(=O)N(CCCC(=O)O)c1ccc(F)cc12'] | [] |
COc1cc(C)ccc1NC(=O)CC(=O)Nc1ccc(C)cc1OC | {
"ESOL (logS)": -8.0782512,
"LogP": 3.2879400000000016,
"Molecular Weight": 342.3950000000001,
"QED": 0.7899518071351527
} | C19H22N2O4 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', '[3*]OC'] | [['[1*]C(=O)CC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']]] |
COC(=O)c1ccc(-c2ccc(Cl)cc2Nc2snc(O)c2C#N)o1 | {
"ESOL (logS)": -7.093224000000002,
"LogP": 4.163980000000002,
"Molecular Weight": 375.7930000000001,
"QED": 0.6585934220919765
} | C16H10ClN3O4S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[14*]c1snc(O)c1C#N'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N[5*]', '[14*]c1snc(O)c1C#N', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1ccc(Cl)cc1[16*]', ['14', '16']]] |
Cc1ccc(Cl)cc1NC(=O)c1cc2nc(Nc3c(Cl)ccc(CNC(=O)C(C)(C)C)c3Cl)n(C)c2cc1OCC(F)F | {
"ESOL (logS)": -15.085066000000001,
"LogP": 8.144020000000003,
"Molecular Weight": 652.9570000000002,
"QED": 0.16962459851568806
} | C30H30Cl3F2N5O3 | ['[16*]c1cc(Cl)ccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2cc([16*])c([16*])cc2n1C', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1Cl', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2cc([16*])c([16*])cc2n1C', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])c([16*])cc2n1C', ['5', '14']], ['[5*]N[5*]', '[... |
O=C(O)[C@@H]1C[C@H]2C[C@@H](c3csc(-c4nn[nH]n4)c3)CC[C@H]2CN1 | {
"ESOL (logS)": -4.714183400000001,
"LogP": 1.8745999999999998,
"Molecular Weight": 333.41700000000014,
"QED": 0.7920942226834858
} | C15H19N5O2S | ['[6*]C(=O)O', '[13*][C@@H]1C[C@H]2C[C@@H]([15*])CC[C@H]2CN1', '[14*]c1cc([16*])cs1', '[14*]c1nn[nH]n1'] | [['[6*]C(=O)O', '[13*][C@@H]1C[C@H]2C[C@@H]([15*])CC[C@H]2CN1', ['6', '13']], ['[14*]c1cc([16*])cs1', '[14*]c1nn[nH]n1', ['14', '14']], ['[13*][C@@H]1C[C@H]2C[C@@H]([15*])CC[C@H]2CN1', '[14*]c1cc([16*])cs1', ['15', '16']]] |
CC1CCCN(C(=O)c2ccc(NC(=O)c3ccc(=O)[nH]c3)cc2)C1 | {
"ESOL (logS)": -5.4088080000000005,
"LogP": 2.4993000000000007,
"Molecular Weight": 339.3950000000001,
"QED": 0.9012134035436136
} | C19H21N3O3 | ['[5*]N1CCCC(C)C1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1'] | [['[1*]C([6*])=O', '[5*]N1CCCC(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1', ['6', '16']]] |
N#Cc1cccc(CN2C(=O)N(Cc3cccc(C#N)c3)C(Cc3ccccc3)C(O)C2CCc2ccccc2)c1 | {
"ESOL (logS)": -13.202192200000006,
"LogP": 5.841360000000006,
"Molecular Weight": 540.6670000000003,
"QED": 0.2886983459373282
} | C35H32N4O2 | ['[16*]c1cccc(C#N)c1', '[8*]C[8*]', '[10*]N1C(=O)N([10*])C([13*])C(O)C1[13*]', '[8*]C[8*]', '[16*]c1cccc(C#N)c1', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[10*]N1C(=O)N([10*])C([13*])C(O)C1[13*]', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)N([10*])C([13*])C(O)C1[13*]', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)N([10*])C([13*])C(O)C1[13*]', ['8', '13']], ['[8*]CC[8*]', '[10*]N1C(=O)N([10*])C([13*])C(O)C1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1cccc(C#N)c1'... |
C[C@@H]1[C@H]2Cn3c(nc4ccccc43)[C@H]1N(C1CCCCC1)O2 | {
"ESOL (logS)": -4.475520400000002,
"LogP": 3.675600000000003,
"Molecular Weight": 297.4020000000001,
"QED": 0.8041952503916144
} | C18H23N3O | ['C[C@H]1[C@H]2c3nc4ccccc4n3C[C@H]1ON2C1CCCCC1'] | [] |
CC(C)(C)CC(=O)NCCC(=O)N1CCN(c2ncccn2)CC1 | {
"ESOL (logS)": -5.8839542,
"LogP": 1.0676999999999994,
"Molecular Weight": 333.43600000000004,
"QED": 0.8718509037264778
} | C17H27N5O2 | ['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']]] |
CN(Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)C1CCOCC1 | {
"ESOL (logS)": -6.706970600000002,
"LogP": 3.366200000000002,
"Molecular Weight": 341.3330000000002,
"QED": 0.8533998754708902
} | C16H18F3N3O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[15*]C1CCOCC1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[15*]C1CCOCC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C1OC(C(=O)Nc2ccc(Br)cc2)Cc2ccccc21 | {
"ESOL (logS)": -5.198975000000002,
"LogP": 3.1693000000000016,
"Molecular Weight": 346.1800000000001,
"QED": 0.85019914261538
} | C16H12BrNO3 | ['[13*]C1Cc2ccccc2C(=O)O1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1Cc2ccccc2C(=O)O1', ['6', '13']]] |
CN(C)CCNC(=O)Cn1cc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1 | {
"ESOL (logS)": -8.7850748,
"LogP": 1.7037999999999993,
"Molecular Weight": 431.8840000000002,
"QED": 0.494228620016357
} | C19H22ClN7O3 | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1coc(N)n1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1coc(N)n1', ['6', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', ... |
COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1OC | {
"ESOL (logS)": -9.503569000000002,
"LogP": 3.712200000000003,
"Molecular Weight": 420.4650000000001,
"QED": 0.6079695400837456
} | C24H24N2O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[10*]N1C(=O)C(O)=C(C(C)=O)C1[13*]', '[8*]CC[8*]', '[16*]c1c[nH]c2ccccc12', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CC[8*]', '[10*]N1C(=O)C(O)=C(C(C)=O)C1[13*]', ['8', '10']], ['[8*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[10*]N1C(=O)C(O)=C(C(C)=O)C1[13*]', '[16*]c1ccc([16*])c([16*])c1', ['13', '16']]] |
Cc1cc(-c2nc(-c3cnc(OC[C@H]4COC(=O)N4)cn3)no2)cc(CC(C)C)n1 | {
"ESOL (logS)": -8.5318044,
"LogP": 2.58272,
"Molecular Weight": 410.4340000000001,
"QED": 0.62525485740414
} | C20H22N6O4 | ['[14*]c1cc([16*])cc(C)n1', '[14*]c1noc([14*])n1', '[14*]c1cnc([14*])cn1', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@H]1COC(=O)N1', '[8*]CC(C)C'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cnc([14*])cn1', ['3', '14']], ['[4*]C[8*]', '[13*][C@H]1COC(=O)N1', ['8', '13']], ['[8*]CC(C)C', '[14*]c1cc([16*])cc(C)n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cnc([14*])cn1', ['14', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cc([16*])cc(C)n1', ['14'... |
CCCOc1cccc(C(NC)c2nc(C)cs2)c1 | {
"ESOL (logS)": -7.8996566,
"LogP": 3.549120000000002,
"Molecular Weight": 276.405,
"QED": 0.8758393286300528
} | C15H20N2OS | ['[4*]CCC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C([8*])[8*]', '[5*]NC', '[14*]c1nc(C)cs1'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]NC', ['4', '5']], ['[4*]C([8*])[8*]', '[14*]c1nc(C)cs1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
C=C1C(=O)O[C@H]2C[C@@H]1[C@@H](OC(C)=O)C/C(C)=C/CC/C(C)=C\CC[C@@]2(C)O | {
"ESOL (logS)": -5.046887600000004,
"LogP": 4.0137000000000045,
"Molecular Weight": 376.49300000000017,
"QED": 0.42513587687718407
} | C22H32O5 | ['[15*][C@H]1C/C(C)=C/CC/C(C)=C\\CC[C@@](C)(O)[C@@H]2C[C@H]1C(=C)C(=O)O2', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1C/C(C)=C/CC/C(C)=C\\CC[C@@](C)(O)[C@@H]2C[C@H]1C(=C)C(=O)O2', ['3', '15']]] |
CCOc1ccccc1CNC(=O)NCc1ccc(F)c(C)c1 | {
"ESOL (logS)": -8.2028298,
"LogP": 3.5322200000000015,
"Molecular Weight": 316.37600000000003,
"QED": 0.8563203134902124
} | C18H21FN2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)c(C)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', ... |
CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=S)NCc1ccccc1 | {
"ESOL (logS)": -12.324926800000004,
"LogP": 6.2221000000000055,
"Molecular Weight": 458.5490000000001,
"QED": 0.405071221540735
} | C25H25F3N2OS | ['[5*]NC(=S)N([5*])C', '[4*]CCC([4*])[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCC([4*])[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC([4*])[8*]', '[5*]NC(=S)N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]NC(=S)N([5*])C', ['4', '5']], ['[4*]CCC([4*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*... |
COc1ccc(C2CC(c3ccccc3O)NN2C(C)=O)cc1OC | {
"ESOL (logS)": -6.318467000000002,
"LogP": 2.9486000000000008,
"Molecular Weight": 342.39500000000015,
"QED": 0.8938312370461207
} | C19H22N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[13*]C1CC([13*])N(C(C)=O)N1', '[16*]c1ccccc1O', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[13*]C1CC([13*])N(C(C)=O)N1', '[16*]c1ccc([16*])c([16*])c1', ['13', '16']], ['[13*]C1CC([13*])N(C(C)=O)N1', '[16*]c1ccccc1O', ['13', '16']]] |
NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCc4cccnc4)cc32)cn1 | {
"ESOL (logS)": -10.9401892,
"LogP": 2.5267,
"Molecular Weight": 446.5110000000002,
"QED": 0.34484132929164607
} | C24H26N6O3 | ['[6*]C(N)=O', '[9*]n1cnc([14*])c1', '[8*]CC[C@@H]([8*])CO', '[9*]n1ccc2ccc([16*])cc21', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ccc2ccc([16*])cc21', ['5', '16']], ['[6*]C(N)=O', '[9*]n1cnc([14*])c1', ['6', '14']], ['[8*]CC[C@@H]([8*])CO', '[9*]n1cnc([14*])c1', ['8', '9']], ['[8*]CC[C@@H]([8*])CO', '[9*]n1ccc2ccc([16*])cc21', ['8', '9']], ['[1*]C(=O)CC[8*]', '[16*]c1cccnc1', ['8... |
COc1c2ccoc2nc2c(OC)c(OCC(O)C(C)(C)O)ccc12 | {
"ESOL (logS)": -7.4202194,
"LogP": 2.5088,
"Molecular Weight": 347.3670000000001,
"QED": 0.7073222707439489
} | C18H21NO6 | ['[3*]OC', '[16*]c1ccc2c([16*])c3ccoc3nc2c1[16*]', '[3*]OC', '[3*]O[3*]', '[4*]CC(O)C(C)(C)O'] | [['[3*]O[3*]', '[4*]CC(O)C(C)(C)O', ['3', '4']], ['[3*]OC', '[16*]c1ccc2c([16*])c3ccoc3nc2c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c([16*])c3ccoc3nc2c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])c3ccoc3nc2c1[16*]', ['3', '16']]] |
COc1ccc(CCCNC(=O)C2Cc3c(-c4ccc5c(c4)OCO5)ccnc3O2)cc1 | {
"ESOL (logS)": -9.468543200000003,
"LogP": 3.538400000000002,
"Molecular Weight": 432.47600000000017,
"QED": 0.5756570365884517
} | C25H24N2O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1Cc2c([16*])ccnc2O1', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1Cc2c([16*])ccnc2O1', ['6', '13']], ['[4*]CCC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[13*]C1Cc2c([16*])ccnc2O1', '[16*]c1ccc2c(c1)OCO2', ['16', '16']]] |
CCCCN(CCCC)CC(O)c1cc(C(C)(C)C)nc2c1cc(C)c1ccccc12 | {
"ESOL (logS)": -13.209571800000006,
"LogP": 6.929520000000009,
"Molecular Weight": 420.64100000000013,
"QED": 0.38129346943999076
} | C28H40N2O | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCCC', '[4*]CC([8*])O', '[14*]c1cc([16*])c2cc(C)c3ccccc3c2n1', '[8*]C(C)(C)C'] | [['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N([5*])[5*]', ['4', '5']], ['[8*]C(C)(C)C', '[14*]c1cc([16*])c2cc(C)c3ccccc3c2n1', ['8', '14']], ['[4*]CC([8*])O', '[14*]c1cc([16*])c2cc(C)c3ccccc3c2n1', ['8', '16']]] |
COc1cc(NC(=O)c2cc(NC(=O)C(C)Br)ccc2F)cc(OC)c1OC | {
"ESOL (logS)": -9.790927000000003,
"LogP": 3.825700000000002,
"Molecular Weight": 455.2800000000002,
"QED": 0.6204684591372616
} | C19H20BrFN2O5 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C(C)Br', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)Br', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c([16*])c... |
CC[C@@H](C)C[C@@H](C)NC(=O)NC1(CC(=O)[O-])CCC1 | {
"ESOL (logS)": -7.099052999999999,
"LogP": 1.1729999999999994,
"Molecular Weight": 269.36499999999995,
"QED": 0.7277176578560839
} | C14H25N2O3- | ['[4*][C@H](C)C[C@H](C)CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1([15*])CCC1', '[8*]CC(=O)[O-]'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C)C[C@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCC1', '[5*]N[5*]', ['4', '5']], ['[8*]CC(=O)[O-]', '[15*]C1([15*])CCC1', ['8', '15']]] |
CNC(=O)Cn1nc(C#N)cc1-c1ccc(N(C)C)cc1 | {
"ESOL (logS)": -4.937958399999999,
"LogP": 1.23378,
"Molecular Weight": 283.335,
"QED": 0.9156700965565148
} | C15H17N5O | ['[5*]NC', '[1*]C(=O)C[8*]', '[9*]n1nc(C#N)cc1[14*]', '[16*]c1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C(=O)C[8*]', '[5*]NC', ['1', '5']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C#N)cc1[14*]', ['8', '9']], ['[9*]n1nc(C#N)cc1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCOC(=O)/C=C/CCC/C=C/C(=O)c1ccccc1 | {
"ESOL (logS)": -9.591045800000002,
"LogP": 3.7151000000000023,
"Molecular Weight": 272.344,
"QED": 0.3134000724280782
} | C17H20O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=CCCCC=[7*]', '[6*]C(=O)C=[7*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[6*]C(=O)C=[7*]', '[16*]c1ccccc1', ['6', '16']], ['[1*]C(=O)C=[7*]', '[7*]=CCCCC=[7*]', ['7', '7']], ['[7*]=CCCCC=[7*]', '[6*]C(=O)C=[7*]', ['7', '7']]] |
COc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCOCC3)c2C)cc1 | {
"ESOL (logS)": -6.070913800000001,
"LogP": 0.76644,
"Molecular Weight": 415.4930000000003,
"QED": 0.7095345889383176
} | C16H21N3O6S2 | ['[3*]OC', '[12*]S(=O)(=O)c1c(C)nn(S(=O)(=O)c2ccc([16*])cc2)c1C', '[5*]N1CCOCC1'] | [['[3*]OC', '[12*]S(=O)(=O)c1c(C)nn(S(=O)(=O)c2ccc([16*])cc2)c1C', ['3', '16']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1c(C)nn(S(=O)(=O)c2ccc([16*])cc2)c1C', ['5', '12']]] |
O/N=C(\NC1CCCCC1)c1ccccc1Oc1ccccc1 | {
"ESOL (logS)": -7.252771400000002,
"LogP": 4.5370000000000035,
"Molecular Weight": 310.397,
"QED": 0.3772174801825928
} | C19H22N2O2 | ['[5*]N/C(=N\\O)c1ccccc1[16*]', '[15*]C1CCCCC1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[5*]N/C(=N\\O)c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N/C(=N\\O)c1ccccc1[16*]', '[15*]C1CCCCC1', ['5', '15']]] |
Cc1ccc(S(=O)(=O)N(CCO)c2cccc(CN(C)C(=O)/C=C/c3ccc(C(F)(F)F)cc3)c2)cc1 | {
"ESOL (logS)": -12.542149400000003,
"LogP": 4.873220000000004,
"Molecular Weight": 532.5840000000002,
"QED": 0.39903316179013
} | C27H27F3N2O4S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N([5*])[5*]', '[4*]CCO', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C=[7*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[4... |
COc1ccc(Cl)cc1C(=O)NCC(C)(O)c1ccco1 | {
"ESOL (logS)": -6.689276800000001,
"LogP": 2.5791000000000004,
"Molecular Weight": 309.749,
"QED": 0.8902160375420414
} | C15H16ClNO4 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])(C)O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]CC([8*])(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ['[4*]CC([8*])(C)O', '[14*]c1ccco1', ['8', '14']]] |
CCCNC(=O)c1ccc(Oc2ncc(-c3ccc(C)cc3)cn2)cc1 | {
"ESOL (logS)": -8.865987200000001,
"LogP": 4.384120000000003,
"Molecular Weight": 347.418,
"QED": 0.7183813482396109
} | C21H21N3O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1ncc([16*])cn1', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1ncc([16*])cn1', '[16*]c1ccc(C)cc1', ['16', '16']]] |
CCN1C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@H]5OC[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C(=O)C(C)(C)C1=O | {
"ESOL (logS)": -13.831807600000005,
"LogP": 4.5716000000000045,
"Molecular Weight": 715.758,
"QED": 0.21601191733767894
} | C37H39F2N7O6 | ['[8*]CC', '[10*]N1C(=O)N([10*])C(=O)C(C)(C)C1=O', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@H]1OCC([13*])([13*])O1', '[8*]C[8*]', '[9*]n1cncn1', '[16*]c1ccc(F)cc1F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]CC', '[10*]N1C(=O)N([10*])C(=O)C(C)(C)C1=O', ['8', '10']]... |
Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@H]2c2ccc(F)nc2)c1 | {
"ESOL (logS)": -7.622735800000002,
"LogP": 3.905840000000002,
"Molecular Weight": 455.4930000000001,
"QED": 0.45694836013401047
} | C26H22FN5O2 | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nc(C)c2c1NC(=O)[C@@H]([15*])[C@@H]2c1ccc(F)nc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc(C)c2c1NC(=O)[C@@H]([15*])[C@@H]2c1ccc(F)nc1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[9*]n1nc(C)c2c1NC(=O)[C@@H]([15*])[C@@H]2c1ccc(F)nc1', '[16*]c1ccccc1', ['9', '16']]] |
CC(=O)N(C1=C(N2CCCC2)C(=O)c2ccccc2C1=O)C1CCCCC1 | {
"ESOL (logS)": -6.307204200000003,
"LogP": 3.5542000000000025,
"Molecular Weight": 366.46100000000024,
"QED": 0.8207817419000478
} | C22H26N2O3 | ['[1*]C(C)=O', '[5*]N([5*])C1=C(N2CCCC2)C(=O)c2ccccc2C1=O', '[15*]C1CCCCC1'] | [['[1*]C(C)=O', '[5*]N([5*])C1=C(N2CCCC2)C(=O)c2ccccc2C1=O', ['1', '5']], ['[5*]N([5*])C1=C(N2CCCC2)C(=O)c2ccccc2C1=O', '[15*]C1CCCCC1', ['5', '15']]] |
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