smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CN(Cc1cc2ccccc2s1)C(=O)[C@H]1C[C@@H](O)CN1 | {
"ESOL (logS)": -4.461380599999999,
"LogP": 1.5824999999999998,
"Molecular Weight": 290.388,
"QED": 0.9022527913745542
} | C15H18N2O2S | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc2ccccc2s1', '[1*]C([6*])=O', '[13*][C@H]1C[C@@H](O)CN1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@H]1C[C@@H](O)CN1', ['6', '13']], ['[4*]C[8*]', '[14*]c1cc2ccccc2s1', ['8', '14']]] |
CC(C)C(NC(=O)c1cccs1)C(=O)N(C)Cc1cnn(C)c1 | {
"ESOL (logS)": -7.1511569999999995,
"LogP": 1.8946,
"Molecular Weight": 334.44500000000005,
"QED": 0.8771460594317702
} | C16H22N4O2S | ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
COc1ccc(C2=CCN(C(=O)c3csnc3C)CC2)cc1OC | {
"ESOL (logS)": -6.746381800000002,
"LogP": 3.398220000000002,
"Molecular Weight": 344.43600000000015,
"QED": 0.8529324093718675
} | C18H20N2O3S | ['[3*]OC', '[5*]N1CC=C(c2ccc([16*])c([16*])c2)CC1', '[1*]C([6*])=O', '[16*]c1csnc1C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CC=C(c2ccc([16*])c([16*])c2)CC1', ['1', '5']], ['[3*]OC', '[5*]N1CC=C(c2ccc([16*])c([16*])c2)CC1', ['3', '16']], ['[3*]OC', '[5*]N1CC=C(c2ccc([16*])c([16*])c2)CC1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1csnc1C', ['6', '16']]] |
COCC(=O)N1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1 | {
"ESOL (logS)": -9.090189600000002,
"LogP": 3.8115400000000017,
"Molecular Weight": 494.9870000000003,
"QED": 0.434431165093456
} | C24H27ClN8O2 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[9*]n1nc(C)c([16*])c1C', '[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', '[16*]c1cnn2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[9*]n1nc(C)c([16*])c1C', ['5', '16']], ['[9*]n1nc(C)c([16*])c1C', '[5*]N1CCC([15*])CC1', ['9', '15']], ['[14*]c1ncc(Cl)c([14*])n1', '[16*]c1cnn2ccccc12... |
O=C(NCC1CC1)c1ccc2nc(-c3ccccc3)cn2c1 | {
"ESOL (logS)": -6.321287800000002,
"LogP": 3.1411000000000016,
"Molecular Weight": 291.35400000000004,
"QED": 0.8024031166870282
} | C18H17N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1', '[14*]c1cn2cc([16*])ccc2n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cn2cc([16*])ccc2n1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[14*]c1cn2cc([16*])ccc2n1', '[16*]c1ccccc1', ['14', '16']]] |
CC(OC(=O)c1cn(C)c2ccccc12)c1nc2ccccc2c(=O)[nH]1 | {
"ESOL (logS)": -5.917382800000001,
"LogP": 3.3328000000000015,
"Molecular Weight": 347.3740000000001,
"QED": 0.5767762542039546
} | C20H17N3O3 | ['[4*]C([8*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cn(C)c2ccccc12', '[14*]c1nc2ccccc2c(=O)[nH]1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cn(C)c2ccccc12', ['6', '16']], ['[4*]C([8*])C', '[14*]c1nc2ccccc2c(=O)[nH]1', ['8', '14']]] |
CN(CCNC(=O)c1cccc2cc3ccccc3nc12)CCNc1n[n+]([O-])c2ccccc2[n+]1[O-] | {
"ESOL (logS)": -9.409219400000001,
"LogP": 1.9766999999999995,
"Molecular Weight": 483.53200000000027,
"QED": 0.19645272035997416
} | C26H25N7O3 | ['[5*]N([5*])C', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2cc3ccccc3nc12', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1n[n+]([O-])c2ccccc2[n+]1[O-]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1n[n+]([O-])c2ccccc2[n+]1[O-]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc2cc3cccc... |
CC(C)N(C)C(=O)Cn1c(=O)n(C)c2ccccc21 | {
"ESOL (logS)": -4.176499,
"LogP": 1.2068,
"Molecular Weight": 261.325,
"QED": 0.833395518251179
} | C14H19N3O2 | ['[4*]C(C)C', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[9*]n1c(=O)n(C)c2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)n(C)c2ccccc21', ['8', '9']]] |
CC(C)c1ncc(N)c(C(=O)Nc2cnn(C)c2)n1 | {
"ESOL (logS)": -3.8817061999999996,
"LogP": 1.168,
"Molecular Weight": 260.301,
"QED": 0.8625955638646793
} | C12H16N6O | ['[8*]C(C)C', '[14*]c1ncc(N)c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc(N)c([14*])n1', ['6', '14']], ['[8*]C(C)C', '[14*]c1ncc(N)c([14*])n1', ['8', '14']]] |
CC(NC(=O)c1ccccc1)C(=O)OCc1ccccc1 | {
"ESOL (logS)": -6.6380564,
"LogP": 2.548300000000001,
"Molecular Weight": 283.32699999999994,
"QED": 0.8579456235937751
} | C17H17NO3 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)[C@@H](CNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)N1CCOCC1 | {
"ESOL (logS)": -7.474934800000002,
"LogP": 3.133300000000002,
"Molecular Weight": 369.50900000000024,
"QED": 0.851296778694376
} | C22H31N3O2 | ['[4*]C[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2[nH]c3c(c2c1)CCCC3', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([4*])C(C)C', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]c3c(c2c1)CCCC3', ['6', '16']]] |
O=C(Cc1ccc(F)c(F)c1)OCc1ccccn1 | {
"ESOL (logS)": -5.9008976,
"LogP": 2.6457000000000006,
"Molecular Weight": 263.243,
"QED": 0.7959458810014339
} | C14H11F2NO2 | ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
COc1ccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1 | {
"ESOL (logS)": -9.661946600000002,
"LogP": 2.2564,
"Molecular Weight": 474.5830000000003,
"QED": 0.6301601944010758
} | C23H30N4O5S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N(C)C', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CC... |
O=CCN1C(=O)C(NS(=O)(=O)c2ccc3ccccc3c2)N=C(c2ccccc2)c2ccccc21 | {
"ESOL (logS)": -9.104202800000001,
"LogP": 3.527300000000002,
"Molecular Weight": 483.54900000000015,
"QED": 0.42459630831798806
} | C27H21N3O4S | ['[13*]C1N=C(c2ccccc2)c2ccccc2N(CC=O)C1=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2ccccc2c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2ccccc2c1', ['5', '12']], ['[5*]N[5*]', '[13*]C1N=C(c2ccccc2)c2ccccc2N(CC=O)C1=O', ['5', '13']]] |
CN(CCO)c1ncc(C(=O)Nc2ccc(SC(F)(F)F)cc2)cc1-c1ccn[nH]1 | {
"ESOL (logS)": -9.509743400000001,
"LogP": 3.764400000000002,
"Molecular Weight": 437.44700000000006,
"QED": 0.48750794351486354
} | C19H18F3N5O2S | ['[5*]N([5*])C', '[4*]CCO', '[14*]c1ncc([16*])cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]SC(F)(F)F', '[14*]c1ccn[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncc([16*])cc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cc1[16*]', ['6', '16']], ['[11*]SC(F)(F)F', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[... |
CC1CCCN(CCOc2ccc3ccccc3c2Br)C1.O=C(O)C(=O)O | {
"ESOL (logS)": -7.5587896000000026,
"LogP": 3.8686000000000016,
"Molecular Weight": 438.3180000000002,
"QED": 0.7053456610078379
} | C20H24BrNO5 | ['[5*]N1CCCC(C)C1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1Br', 'O=C(O)C(=O)O'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1Br', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCC(C)C1', ['4', '5']]] |
CCCCCCOc1ccc(C(=O)OCCCC[N+](C)(C)C)cc1OC | {
"ESOL (logS)": -14.175861400000002,
"LogP": 4.297500000000004,
"Molecular Weight": 366.52200000000005,
"QED": 0.29660315372224677
} | C21H36NO4+ | ['[4*]CCCCCC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCCC[4*]', '[5*][N+](C)(C)C', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCCC[4*]', '[5*][N+](C)(C)C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c... |
CN1CCN(S(=O)(=O)c2ccc(-c3ccc4c(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)ccnc4c3)cc2)CC1 | {
"ESOL (logS)": -13.504695200000004,
"LogP": 6.9530000000000065,
"Molecular Weight": 617.146,
"QED": 0.20330505952055405
} | C33H30ClFN4O3S | ['[5*]N1CCN(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc2c([16*])ccnc2c1', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[5*]N1CCN(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])ccnc2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '1... |
Cc1nc2ccccc2n1CCCOC(=O)c1scnc1C1CC1 | {
"ESOL (logS)": -8.474106800000001,
"LogP": 3.9257200000000028,
"Molecular Weight": 341.43600000000004,
"QED": 0.5034757053718135
} | C18H19N3O2S | ['[9*]n1c(C)nc2ccccc21', '[4*]CCC[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[4*]CCC[8*]', '[9*]n1c(C)nc2ccccc21', ['8', '9']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
COc1cc(C(=O)N(C)c2cccc(C#N)c2)ccc1C | {
"ESOL (logS)": -5.585724400000002,
"LogP": 3.151900000000002,
"Molecular Weight": 280.32700000000006,
"QED": 0.8674615750113406
} | C17H16N2O2 | ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1cccc(C#N)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[5*]N([5*])C', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']]] |
COc1ccc(F)c(NCC(=O)N(C)C2(C#N)CCCCC2)c1 | {
"ESOL (logS)": -7.036736400000002,
"LogP": 2.9310800000000015,
"Molecular Weight": 319.3800000000001,
"QED": 0.9060273993471525
} | C17H22FN3O2 | ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[15*]C1(C#N)CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1(C#N)CCCCC1', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']]] |
COc1ccccc1NC(=O)C(O)c1ccc2c(c1)CCCC2 | {
"ESOL (logS)": -6.445605200000002,
"LogP": 3.246100000000002,
"Molecular Weight": 311.38100000000014,
"QED": 0.911047141481515
} | C19H21NO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([8*])O', '[16*]c1ccc2c(c1)CCCC2'] | [['[1*]C(=O)C([8*])O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C([8*])O', '[16*]c1ccc2c(c1)CCCC2', ['8', '16']]] |
Cc1ccccc1-c1noc(-c2ccc(=O)[nH]c2)n1 | {
"ESOL (logS)": -4.0724198000000005,
"LogP": 2.40032,
"Molecular Weight": 253.26100000000002,
"QED": 0.7607725785277147
} | C14H11N3O2 | ['[16*]c1ccccc1C', '[14*]c1noc([14*])n1', '[16*]c1ccc(=O)[nH]c1'] | [['[14*]c1noc([14*])n1', '[16*]c1ccccc1C', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(=O)[nH]c1', ['14', '16']]] |
CC1(C)CC(Nc2nc3nonc3nc2NC2CCCC2)CCO1 | {
"ESOL (logS)": -5.925113600000001,
"LogP": 2.7368000000000006,
"Molecular Weight": 332.40800000000024,
"QED": 0.8817044855623659
} | C16H24N6O2 | ['[15*]C1CCOC(C)(C)C1', '[5*]N[5*]', '[14*]c1nc2nonc2nc1[14*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[5*]N[5*]', '[14*]c1nc2nonc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2nonc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCOC(C)(C)C1', ['5', '15']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']]] |
CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1 | {
"ESOL (logS)": -10.517054200000004,
"LogP": 4.5552000000000055,
"Molecular Weight": 519.5610000000003,
"QED": 0.32357458091207597
} | C30H25N5O4 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc2nccnc2c1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '... |
O=C(OCc1cc(=O)n2ccccc2n1)c1cc(O)nc2ccccc12 | {
"ESOL (logS)": -5.137785000000001,
"LogP": 2.3053,
"Molecular Weight": 347.3300000000001,
"QED": 0.571670972366815
} | C19H13N3O4 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc(=O)n2ccccc2n1', '[16*]c1cc(O)nc2ccccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cc(O)nc2ccccc12', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc(=O)n2ccccc2n1', ['8', '14']]] |
c1cnc2c(n1)Nc1cc(CN3CCCCC3)ccc1S2 | {
"ESOL (logS)": -5.086714000000001,
"LogP": 3.6707000000000027,
"Molecular Weight": 298.41499999999996,
"QED": 0.7814986355283366
} | C16H18N4S | ['[16*]c1ccc2c(c1)Nc1nccnc1S2', '[4*]C[8*]', '[5*]N1CCCCC1'] | [['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)Nc1nccnc1S2', ['8', '16']]] |
CSc1ccccc1CC(=O)NC1CNCc2cccc(C)c21 | {
"ESOL (logS)": -6.522758600000001,
"LogP": 3.2201200000000014,
"Molecular Weight": 326.46500000000003,
"QED": 0.8477913900358477
} | C19H22N2OS | ['[11*]SC', '[16*]c1ccccc1[16*]', '[1*]C(=O)C[8*]', '[5*]NC1CNCc2cccc(C)c21'] | [['[1*]C(=O)C[8*]', '[5*]NC1CNCc2cccc(C)c21', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]SC', '[16*]c1ccccc1[16*]', ['11', '16']]] |
NC(=O)c1ccccc1COC(=O)C1CC2CCC1O2 | {
"ESOL (logS)": -5.0564908,
"LogP": 1.3961999999999999,
"Molecular Weight": 275.3039999999999,
"QED": 0.8422913998562074
} | C15H17NO4 | ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CC2CCC1O2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1CC2CCC1O2', ['6', '15']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCc1cc(OCC(=O)c2ccc(F)cc2)nc(-c2ccncc2)n1 | {
"ESOL (logS)": -8.2477288,
"LogP": 3.501800000000002,
"Molecular Weight": 337.35400000000004,
"QED": 0.6441929820744848
} | C19H16FN3O2 | ['[8*]CC', '[14*]c1cc([14*])nc([14*])n1', '[3*]O[3*]', '[4*]CC([6*])=O', '[16*]c1ccc(F)cc1', '[16*]c1ccncc1'] | [['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[4*]CC([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]CC', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
CC[n+]1cccc2c3cc(C4=C(C(=O)[O-])N5C(=O)[C@H]([C@@H](C)O)[C@H]5C4)ccc3n(C)c21 | {
"ESOL (logS)": -5.3659968000000005,
"LogP": 0.7113999999999998,
"Molecular Weight": 405.4540000000001,
"QED": 0.5114927581315485
} | C23H23N3O4 | ['[15*][C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)c3ccc[n+](CC)c3n4C)C[C@H]12', '[8*][C@@H](C)O'] | [['[8*][C@@H](C)O', '[15*][C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)c3ccc[n+](CC)c3n4C)C[C@H]12', ['8', '15']]] |
CC1(C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)c1csc2ccccc12 | {
"ESOL (logS)": -11.620358000000003,
"LogP": 5.052900000000005,
"Molecular Weight": 485.0050000000002,
"QED": 0.4848154455192279
} | C25H25ClN2O4S | ['[5*]N1CCC1([13*])C', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCCC(=O)O', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[1*]C([6*])=O', '[16*]c1csc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC1([13*])C', ['1', '5']], ['[4*]CCCC(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC1([13*])C', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1csc2ccccc12', ['6', '16']], ['[4*]C[8*]'... |
CC=CCOC(=O)c1ccc(Cn2ccccc2=O)o1 | {
"ESOL (logS)": -6.3045606,
"LogP": 2.2225,
"Molecular Weight": 273.288,
"QED": 0.618765908857309
} | C15H15NO4 | ['[7*]=CC', '[4*]CC=[7*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[8*]C[8*]', '[9*]n1ccccc1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[7*]=CC', '[4*]CC=[7*]', ['7', '7']], ['[8*]C[8*]', '[9*]n1ccccc1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
CCCCC1(c2ccc(N)cc2)CCC(=O)NC1=O | {
"ESOL (logS)": -5.4281314,
"LogP": 2.1334,
"Molecular Weight": 260.33699999999993,
"QED": 0.6431868014400017
} | C15H20N2O2 | ['[8*]CCCC', '[15*]C1([15*])CCC(=O)NC1=O', '[16*]c1ccc(N)cc1'] | [['[8*]CCCC', '[15*]C1([15*])CCC(=O)NC1=O', ['8', '15']], ['[15*]C1([15*])CCC(=O)NC1=O', '[16*]c1ccc(N)cc1', ['15', '16']]] |
CCCCCCOc1ccc(CNC2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(cc6)O4)NC(=O)[C@H](NC)c4ccc(O)c(c4)Oc4cc(O)c(Cl)c5c4)c4ccc(O)c(c4)-c4c(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc(O)cc4[C@@H](C(=O)NCCCN(C)C)NC3=O)OC(C(=O)NCCCN(C)C)C(O)[C@@H]2O)cc1OCC | {
"ESOL (logS)": -31.205783800000006,
"LogP": 4.405900000000009,
"Molecular Weight": 1952.9140000000004,
"QED": 0.03170603513733132
} | C96H112Cl2N12O28 | ['[4*]CCCCCC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[13*]C1O[C@@H]([13*])C([15*])[C@@H](O)C1O', '[3*]O[3*]', '[1*]C(=O)[C@H]1NC(=O)C2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(cc5)Oc5cc3cc(c5[16*])Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](NC)c2ccc(O)c(c2)Oc2cc(O)c(Cl)c4c2)c2ccc(O)... | [['[1*]C(=O)[C@H]1NC(=O)C2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(cc5)Oc5cc3cc(c5[16*])Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](NC)c2ccc(O)c(c2)Oc2cc(O)c(Cl)c4c2)c2ccc(O)c(c2)-c2c([16*])cc(O)cc21', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCCC', ['3', '4']], ['... |
O=C(/C=C/c1ccc(O)c(O)c1)NCc1cccc(Cl)c1 | {
"ESOL (logS)": -6.228123000000001,
"LogP": 3.0808000000000018,
"Molecular Weight": 303.745,
"QED": 0.6003268080662351
} | C16H14ClNO3 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', ['7', '7']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
Nc1ccccc1Nc1ccc2c(c1)CCc1cccnc1C2=O | {
"ESOL (logS)": -5.233641200000001,
"LogP": 3.737000000000002,
"Molecular Weight": 315.37600000000003,
"QED": 0.7069815066073984
} | C20H17N3O | ['[16*]c1ccccc1N', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCc1cccnc1C2=O'] | [['[5*]N[5*]', '[16*]c1ccccc1N', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCc1cccnc1C2=O', ['5', '16']]] |
CS(=O)(=O)c1ccc(OCc2noc(-c3ccco3)n2)cc1 | {
"ESOL (logS)": -6.5206442,
"LogP": 2.3121,
"Molecular Weight": 320.326,
"QED": 0.7114155928389542
} | C14H12N2O5S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccco1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccco1', ['14', '14']]] |
Clc1cccc(Cl)c1NCc1cncnc1 | {
"ESOL (logS)": -5.510709000000001,
"LogP": 3.395500000000002,
"Molecular Weight": 254.12,
"QED": 0.9116421483589255
} | C11H9Cl2N3 | ['[16*]c1c(Cl)cccc1Cl', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cncnc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(Cl)cccc1Cl', ['5', '16']], ['[4*]C[8*]', '[16*]c1cncnc1', ['8', '16']]] |
Cc1noc2nc(C(C)C)cc(C(=O)NCC(=O)N3CCCC3)c12 | {
"ESOL (logS)": -5.716702200000001,
"LogP": 2.0068200000000003,
"Molecular Weight": 330.38800000000015,
"QED": 0.9261543056051541
} | C17H22N4O3 | ['[14*]c1cc([16*])c2c(C)noc2n1', '[8*]C(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2c(C)noc2n1', ['6', '16']], ['[8*]C(C)C', '[14*]c1cc([16*])c2c(C)noc2n1', ['8', '14']]] |
CCn1c(=O)c(C(=O)NC)nc2cc(C)c(C)cc21 | {
"ESOL (logS)": -3.475205,
"LogP": 1.3928399999999999,
"Molecular Weight": 259.30899999999997,
"QED": 0.8861163315165874
} | C14H17N3O2 | ['[8*]CC', '[9*]n1c(=O)c([14*])nc2cc(C)c(C)cc21', '[1*]C([6*])=O', '[5*]NC'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1c(=O)c([14*])nc2cc(C)c(C)cc21', ['6', '14']], ['[8*]CC', '[9*]n1c(=O)c([14*])nc2cc(C)c(C)cc21', ['8', '9']]] |
c1cc(NC2CCNCC2)nc(-c2cnc3ccc(-c4ccc[nH]4)cn23)c1 | {
"ESOL (logS)": -6.7342228,
"LogP": 3.5553000000000017,
"Molecular Weight": 358.449,
"QED": 0.5216970672071317
} | C21H22N6 | ['[14*]c1cccc([14*])n1', '[5*]N[5*]', '[15*]C1CCNCC1', '[14*]c1cnc2ccc([16*])cn12', '[14*]c1ccc[nH]1'] | [['[5*]N[5*]', '[14*]c1cccc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCNCC1', ['5', '15']], ['[14*]c1cccc([14*])n1', '[14*]c1cnc2ccc([16*])cn12', ['14', '14']], ['[14*]c1ccc[nH]1', '[14*]c1cnc2ccc([16*])cn12', ['14', '16']]] |
CCN1C(=O)/C(=C2/C=CC=CN2C)OC1=S | {
"ESOL (logS)": -2.6484822,
"LogP": 1.3769000000000002,
"Molecular Weight": 236.296,
"QED": 0.5084129798883418
} | C11H12N2O2S | ['[8*]CC', '[7*]=C1OC(=S)N([10*])C1=O', '[7*]=C1C=CC=CN1C'] | [['[7*]=C1OC(=S)N([10*])C1=O', '[7*]=C1C=CC=CN1C', ['7', '7']], ['[8*]CC', '[7*]=C1OC(=S)N([10*])C1=O', ['8', '10']]] |
OC[C@@H]1N[C@@H](CCCCc2cc(F)cc(F)c2)[C@H](O)[C@H]1O | {
"ESOL (logS)": -6.081487599999999,
"LogP": 0.7320999999999995,
"Molecular Weight": 301.33299999999997,
"QED": 0.5846986769843887
} | C15H21F2NO3 | ['[8*]CO', '[13*][C@@H]1N[C@@H]([13*])[C@H](O)[C@H]1O', '[8*]CCCC[8*]', '[16*]c1cc(F)cc(F)c1'] | [['[8*]CO', '[13*][C@@H]1N[C@@H]([13*])[C@H](O)[C@H]1O', ['8', '13']], ['[8*]CCCC[8*]', '[13*][C@@H]1N[C@@H]([13*])[C@H](O)[C@H]1O', ['8', '13']], ['[8*]CCCC[8*]', '[16*]c1cc(F)cc(F)c1', ['8', '16']]] |
Cc1cccc(CNC(=O)c2cccc(N)c2)c1F | {
"ESOL (logS)": -5.0646168,
"LogP": 2.6463200000000002,
"Molecular Weight": 258.296,
"QED": 0.8314747492014976
} | C15H15FN2O | ['[16*]c1cccc(C)c1F', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(N)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(N)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(C)c1F', ['8', '16']]] |
CN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CCO4 | {
"ESOL (logS)": -2.3848183999999994,
"LogP": 1.9394,
"Molecular Weight": 245.32199999999992,
"QED": 0.6969888415639341
} | C15H19NO2 | ['CN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CCO4'] | [] |
Cc1cnc(CNC[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)cn1 | {
"ESOL (logS)": -7.023702200000001,
"LogP": 2.76762,
"Molecular Weight": 376.46800000000013,
"QED": 0.5558894554542261
} | C20H24N8 | ['[14*]c1cnc(C)cn1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[14*]c1nnn2cnc3[nH]ccc3c12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc(C)cn1', ['8', '14']], ['[4*]C[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']], ['[14*]c1nnn2cnc3[nH]ccc3c12', '[15*][C@H]1CC[C@H]([15*])CC1', ['14', '15']]] |
Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 | {
"ESOL (logS)": -9.5200642,
"LogP": 3.4647200000000016,
"Molecular Weight": 469.56300000000016,
"QED": 0.36030682583701323
} | C24H27N3O5S | ['[16*]c1cc(C)nc2ccccc12', '[4*]C[8*]', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[15*][C@@H]1CCCC[C@@H]1[15*]', '[6*]C(=O)NO'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['5', '15']], ['[6*]C(=O)NO', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['6', '15']], ['[4*]C[8*]', '[16*]c1cc(C)nc2ccccc... |
CN(c1cc(C#N)ccn1)C1CCCN(C(=O)OC(C)(C)C)C1 | {
"ESOL (logS)": -4.708768400000001,
"LogP": 2.7889800000000013,
"Molecular Weight": 316.4050000000001,
"QED": 0.8388715606851224
} | C17H24N4O2 | ['[5*]N([5*])C', '[14*]c1cc(C#N)ccn1', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N([5*])C', '[14*]c1cc(C#N)ccn1', ['5', '14']], ['[5*]N([5*])C', '[5*]N1CCCC([15*])C1', ['5', '15']]] |
CCCCNc1nc(N)nc2cccc(OCCOC)c12 | {
"ESOL (logS)": -8.5752714,
"LogP": 2.4492000000000003,
"Molecular Weight": 290.367,
"QED": 0.7266672414555302
} | C15H22N4O2 | ['[4*]CCCC', '[5*]N[5*]', '[14*]c1nc(N)nc2cccc([16*])c12', '[3*]O[3*]', '[4*]CC[4*]', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc(N)nc2cccc([16*])c12', ['3', '16']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(N)nc2cccc([16*])c12', ['5', '14']]] |
Cc1cnn(C2CCN(C(=O)Cc3cccc(O)c3)CC2)c1 | {
"ESOL (logS)": -5.0372104,
"LogP": 2.3033200000000003,
"Molecular Weight": 299.3740000000001,
"QED": 0.9458451234027502
} | C17H21N3O2 | ['[9*]n1cc(C)cn1', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[16*]c1cccc(O)c1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(O)c1', ['8', '16']], ['[9*]n1cc(C)cn1', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
CC(=O)NC(C)C(=O)NC(COc1ccccc1F)c1ccccc1 | {
"ESOL (logS)": -8.4547512,
"LogP": 2.5866,
"Molecular Weight": 344.386,
"QED": 0.8112120857492137
} | C19H21FN2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[3*]O[3*]', '[16*]c1ccccc1F', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[16*]c1ccccc1', ['8'... |
COc1ccc(CNc2nnnn2-c2ccccc2)cc1 | {
"ESOL (logS)": -6.260467800000001,
"LogP": 2.2830000000000004,
"Molecular Weight": 281.319,
"QED": 0.7769591209455662
} | C15H15N5O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nnnc1[14*]', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
O=C(c1ccc(F)cc1)c1coc2ccccc2c1=O | {
"ESOL (logS)": -4.777859600000001,
"LogP": 3.163100000000002,
"Molecular Weight": 268.243,
"QED": 0.6705829491701939
} | C16H9FO3 | ['[6*]C([6*])=O', '[16*]c1ccc(F)cc1', '[16*]c1coc2ccccc2c1=O'] | [['[6*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1coc2ccccc2c1=O', ['6', '16']]] |
CC(C)C1CC(CO)(CNc2nc(N)nc(Cl)c2/C=N\O)C1 | {
"ESOL (logS)": -6.831906199999999,
"LogP": 1.9768999999999997,
"Molecular Weight": 327.8160000000001,
"QED": 0.27457524746645423
} | C14H22ClN5O2 | ['[8*]C(C)C', '[15*]C1CC([15*])([15*])C1', '[8*]CO', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc(N)nc(Cl)c1/C=N\\O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(N)nc(Cl)c1/C=N\\O', ['5', '14']], ['[8*]C(C)C', '[15*]C1CC([15*])([15*])C1', ['8', '15']], ['[8*]CO', '[15*]C1CC([15*])([15*])C1', ['8', '15']], ['[4*]C[8*]', '[15*]C1CC([15*])([15*])C1', ['8', '15']]] |
O=C(COC(=O)c1ccc(F)c(Cl)c1)NC1CCCC1 | {
"ESOL (logS)": -6.091980800000002,
"LogP": 2.694700000000001,
"Molecular Weight": 299.7290000000001,
"QED": 0.8697732589708751
} | C14H15ClFNO3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(F)c(Cl)c1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(Cl)c1', ['6', '16']]] |
Cc1nc2cc(C(=O)N3CCCCC3Cn3cccn3)ccc2n1C | {
"ESOL (logS)": -5.569113000000001,
"LogP": 2.7731200000000014,
"Molecular Weight": 337.427,
"QED": 0.7383331477789105
} | C19H23N5O | ['[16*]c1ccc2c(c1)nc(C)n2C', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)nc(C)n2C', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
COC(=O)c1cc(S(=O)(=O)NCc2ccc(C)cc2)c[nH]1 | {
"ESOL (logS)": -6.0564044,
"LogP": 1.58822,
"Molecular Weight": 308.359,
"QED": 0.8210094468460535
} | C14H16N2O4S | ['[3*]OC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1c[nH]c([14*])c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c[nH]c([14*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1c[nH]c([14*])c1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CCCCOP(=O)(OCCCC)Oc1ccc2ccccc2c1 | {
"ESOL (logS)": -12.816344600000004,
"LogP": 5.960100000000006,
"Molecular Weight": 336.368,
"QED": 0.3964939165973947
} | C18H25O4P | ['[4*]CCCC', '[3*]OP(=O)(O[3*])O[3*]', '[4*]CCCC', '[16*]c1ccc2ccccc2c1'] | [['[3*]OP(=O)(O[3*])O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]OP(=O)(O[3*])O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]OP(=O)(O[3*])O[3*]', '[16*]c1ccc2ccccc2c1', ['3', '16']]] |
CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCOC(C)(C)C2)c2ncnn12 | {
"ESOL (logS)": -11.666660200000004,
"LogP": 4.964800000000005,
"Molecular Weight": 554.6510000000003,
"QED": 0.28766471086753137
} | C31H34N6O4 | ['[8*]CCCC', '[9*]n1c(=O)c([16*])c([14*])n2ncnc12', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1nc(=O)o[nH]1', '[15*]C1CCOC(C)(C)C1'] | [['[8*]CCCC', '[9*]n1c(=O)c([16*])c([14*])n2ncnc12', ['8', '14']], ['[8*]C[8*]', '[9*]n1c(=O)c([16*])c([14*])n2ncnc12', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1c(=O)c([16*])c([14*])n2ncnc12', '[15*]C1CCOC(C)(C)C1', ['9', '15']], ['[14*]c1nc(=O)o[nH]1', '[16*]c1ccccc1[16*]', ['14', '16'... |
CCOc1ncccc1-c1nc(-c2cccs2)no1 | {
"ESOL (logS)": -6.151609400000002,
"LogP": 3.2588000000000017,
"Molecular Weight": 273.317,
"QED": 0.7297945101439174
} | C13H11N3O2S | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[14*]c1noc([14*])n1', '[14*]c1cccs1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cccs1', ['14', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ncccc1[16*]', ['14', '16']]] |
CC[n+]1cccc2ccc3cccnc3c21.[I-] | {
"ESOL (logS)": -2.4089131999999998,
"LogP": -0.3006,
"Molecular Weight": 336.176,
"QED": 0.3387961303986174
} | C14H13IN2 | ['CC[n+]1cccc2ccc3cccnc3c21', '[I-]'] | [] |
Cc1cc(CN(C)C(=O)Cn2ncc3ccccc3c2=O)no1 | {
"ESOL (logS)": -5.1918974,
"LogP": 1.3515199999999998,
"Molecular Weight": 312.32900000000006,
"QED": 0.7261704196284215
} | C16H16N4O3 | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[9*]n1ncc2ccccc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ncc2ccccc2c1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']]] |
C=CCN(CC1CCCCC1)C(=O)c1cnn(-c2ccncc2)c1C | {
"ESOL (logS)": -8.498479600000001,
"LogP": 3.784220000000003,
"Molecular Weight": 338.45500000000004,
"QED": 0.7531868017332054
} | C20H26N4O | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CCCCC1', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ['9', '16']]] |
Cc1nn(C)c2ncc(NC(=O)COC3CCCCC3)cc12 | {
"ESOL (logS)": -5.8943912,
"LogP": 2.56452,
"Molecular Weight": 302.37800000000004,
"QED": 0.9421198241075128
} | C16H22N4O2 | ['[16*]c1cnc2c(c1)c(C)nn2C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[5*]N[5*]', '[16*]c1cnc2c(c1)c(C)nn2C', ['5', '16']]] |
CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc(C(=O)NCCCCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)ncc2C(F)(F)F)c1 | {
"ESOL (logS)": -22.175516200000004,
"LogP": 4.921400000000004,
"Molecular Weight": 906.9410000000003,
"QED": 0.058609851077271305
} | C43H45F3N8O9S | ['[16*]c1cccc(S(C)(=O)=O)c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCCCCCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[10*]N1C(=O)c2cccc([16*])c2C1=O', '[15*]C1CCC(=O)NC1=O', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[10*]N1C(=O)c2cccc([16*])c2C1=O', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCCC[4*]', '[5*]N[5*]', [... |
CCN1/C(=C2\C(=O)N(C)C(=S)N2C)C=Cc2cc(C)ccc21 | {
"ESOL (logS)": -4.056745800000002,
"LogP": 2.748420000000001,
"Molecular Weight": 313.4260000000001,
"QED": 0.5882909747712961
} | C17H19N3OS | ['[4*]CC', '[5*]N1C(=[7*])C=Cc2cc(C)ccc21', '[7*]=C1C(=O)N(C)C(=S)N1C'] | [['[4*]CC', '[5*]N1C(=[7*])C=Cc2cc(C)ccc21', ['4', '5']], ['[5*]N1C(=[7*])C=Cc2cc(C)ccc21', '[7*]=C1C(=O)N(C)C(=S)N1C', ['7', '7']]] |
N#CC1(NC(=O)[C@@H](N)Cc2cccs2)CCC1 | {
"ESOL (logS)": -4.693541199999999,
"LogP": 1.1803799999999998,
"Molecular Weight": 249.33899999999997,
"QED": 0.8406485301564862
} | C12H15N3OS | ['[15*]C1(C#N)CCC1', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C#N)CCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CCCCN(C)c1ncnc(N2CCN(CCO)CC2)c1N | {
"ESOL (logS)": -6.596188000000001,
"LogP": 0.40940000000000143,
"Molecular Weight": 308.43000000000006,
"QED": 0.7547193796507937
} | C15H28N6O | ['[4*]CCCC', '[5*]N([5*])C', '[14*]c1ncnc([14*])c1N', '[5*]N1CCN([5*])CC1', '[4*]CCO'] | [['[4*]CCCC', '[5*]N([5*])C', ['4', '5']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncnc([14*])c1N', ['5', '14']]] |
CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | {
"ESOL (logS)": -6.746718800000001,
"LogP": 2.1736,
"Molecular Weight": 564.7340000000003,
"QED": 0.3800287444619726
} | C25H36N6O5S2 | ['[8*]C(C)C', '[13*][C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@H]([13*])NC1=O', '[8*][C@@H](C)O'] | [['[8*]C(C)C', '[13*][C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8*][C@@H](C)O', '[13*][C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@H]([13*])NC1=O', ['8', '13']]] |
CCC(=O)O[C@H]1CC2=C([C@H](C)C[C@H](OC(=O)CC)[C@@H](OC(=O)CC)C(C)(C)OC(=O)CC)CC[C@]2(C)[C@@]2(C)CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@H]12 | {
"ESOL (logS)": -18.740885200000005,
"LogP": 8.638100000000007,
"Molecular Weight": 714.981,
"QED": 0.10481080264398318
} | C42H66O9 | ['[1*]C(=O)CC', '[3*]O[3*]', '[4*][C@H]([C@@H]([4*])C[C@@H](C)C1=C2C[C@H]([15*])[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)C([4*])(C)C', '[3*]O[3*]', '[1*]C(=O)CC', '[3*]O[3*]', '[1*]C(=O)CC', '[3*]O[3*]', '[1*]C(=O)CC'] | [['[1*]C(=O)CC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@H]([C@@H]([4*])C[C@@H](C)C1=C2C[C@H]([15*])[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)C([4*])(C)C', ['3', '4']], ... |
CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=CC[C@H]1NC(C)=O | {
"ESOL (logS)": -8.7752834,
"LogP": 1.7298,
"Molecular Weight": 374.4370000000001,
"QED": 0.722432485315089
} | C20H26N2O5 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[13*][C@@H]1OC(C(=O)O)=CC[C@H]1[15*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1OC(C(=O)O)=CC[C@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[13*][C@@H]1OC(C(=O)O)=CC[C@H]1[15*]', ['6', '13']... |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)CC(N)=O)C(C)C)C(N)=O | {
"ESOL (logS)": -27.074187199999994,
"LogP": -2.108500000000009,
"Molecular Weight": 1064.2809999999997,
"QED": 0.03189986456289769
} | C50H73N13O11S | ['[11*]SC', '[4*]CC[C@H]([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12... | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', ... |
CC(C)N1CCC(Oc2cccnc2)C1 | {
"ESOL (logS)": -4.3651447999999995,
"LogP": 1.9431,
"Molecular Weight": 206.28900000000002,
"QED": 0.7554428953223741
} | C12H18N2O | ['[4*]C(C)C', '[5*]N1CCC([15*])C1', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[3*]O[3*]', '[5*]N1CCC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[4*]C(C)C', '[5*]N1CCC([15*])C1', ['4', '5']]] |
Cc1cc(C)c(CNC(=O)C2CCCc3ccccc32)c(=O)[nH]1 | {
"ESOL (logS)": -5.439126600000001,
"LogP": 2.728040000000001,
"Molecular Weight": 310.39700000000005,
"QED": 0.9154275619153628
} | C19H22N2O2 | ['[16*]c1c(C)cc(C)[nH]c1=O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C1CCCc2ccccc21'] | [['[1*]C(=O)C1CCCc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1c(C)cc(C)[nH]c1=O', ['8', '16']]] |
COc1ccc(Cl)cc1NS(=O)c1ccc(N)cc1 | {
"ESOL (logS)": -6.2412948,
"LogP": 3.0655,
"Molecular Weight": 296.77900000000005,
"QED": 0.8523389487395913
} | C13H13ClN2O2S | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[5*]NS(=O)c1ccc(N)cc1'] | [['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]NS(=O)c1ccc(N)cc1', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']]] |
CCc1nc2cccnc2n1CCNC(=O)c1cccs1 | {
"ESOL (logS)": -6.5720754,
"LogP": 2.4852000000000007,
"Molecular Weight": 300.38699999999994,
"QED": 0.7872561804508822
} | C15H16N4OS | ['[8*]CC', '[9*]n1c([14*])nc2cccnc21', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2cccnc21', ['8', '9']], ['[8*]CC', '[9*]n1c([14*])nc2cccnc21', ['8', '14']]] |
CC1CCCN(C(=O)CNc2cc(F)ccc2Cl)C1 | {
"ESOL (logS)": -5.6117094000000005,
"LogP": 3.1495000000000015,
"Molecular Weight": 284.76200000000006,
"QED": 0.9246787129663148
} | C14H18ClFN2O | ['[5*]N1CCCC(C)C1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc(F)ccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC(C)C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1Cl', ['5', '16']]] |
CC(C)C[C@@H](OC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O | {
"ESOL (logS)": -8.1325916,
"LogP": 0.5299000000000003,
"Molecular Weight": 305.283,
"QED": 0.48134936670038825
} | C12H19NO8 | ['[4*][C@H](CC(C)C)C(=O)O', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@@H](CCC(=O)O)C(=O)O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*][C@H](CC(C)C)C(=O)O', ['3', '4']], ['[4*][C@@H](CCC(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5']]] |
O=C(CS(=O)(=O)c1ccccc1)c1ccc(-c2ccccc2)s1 | {
"ESOL (logS)": -7.964305200000002,
"LogP": 4.0717000000000025,
"Molecular Weight": 342.44100000000003,
"QED": 0.656791028285787
} | C18H14O3S2 | ['[6*]C(=O)CS(=O)(=O)c1ccccc1', '[14*]c1ccc([14*])s1', '[16*]c1ccccc1'] | [['[6*]C(=O)CS(=O)(=O)c1ccccc1', '[14*]c1ccc([14*])s1', ['6', '14']], ['[14*]c1ccc([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
CCCCC1OC(=O)c2cc(NC(=O)c3ccc(OCCCO[N+](=O)[O-])cc3)ccc21 | {
"ESOL (logS)": -12.828548200000004,
"LogP": 4.317800000000004,
"Molecular Weight": 428.44100000000026,
"QED": 0.24510244298150685
} | C22H24N2O7 | ['[16*]c1ccc2c(c1)C(=O)OC2CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]O[N+](=O)[O-]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[N+](=O)[O-]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)OC2CCCC', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)Cc4ccccc4)oc3C)cc2)cc1 | {
"ESOL (logS)": -12.300227600000003,
"LogP": 5.102420000000004,
"Molecular Weight": 491.56500000000017,
"QED": 0.3499629497807031
} | C27H25NO6S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc([16*])c(C)o1', '[1*]C([6*])=O', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc(... |
Cc1cc(C)c(NC(=O)C(C)Sc2nnc(C)n2N)c(Cl)c1 | {
"ESOL (logS)": -6.0736942,
"LogP": 2.6898600000000004,
"Molecular Weight": 339.8520000000001,
"QED": 0.6603685573646206
} | C14H18ClN5OS | ['[16*]c1c(C)cc(C)cc1Cl', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nnc(C)n1N'] | [['[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*]c1c(C)cc(C)cc1Cl', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc(C)n1N', ['11', '14']]] |
Cc1nc(NC(=O)c2ccc(F)cc2)sc1SCC(N)=O | {
"ESOL (logS)": -6.6202196,
"LogP": 2.42032,
"Molecular Weight": 325.3900000000001,
"QED": 0.8268475440499836
} | C13H12FN3O2S2 | ['[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1', '[11*]S[11*]', '[4*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nc(C)c([14*])s1', ['11', '14']]] |
CC(C)(C)c1nc(NC2CCN(C(=O)c3cnccn3)CC2)no1 | {
"ESOL (logS)": -4.7609244,
"LogP": 1.8738,
"Molecular Weight": 330.3920000000001,
"QED": 0.9172071972167362
} | C16H22N6O2 | ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1noc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', ['8', '14']]] |
O=C(c1ccoc1)N1CCCC(Nc2ncnc3c2CCC3)C1 | {
"ESOL (logS)": -5.033962600000001,
"LogP": 2.2750000000000004,
"Molecular Weight": 312.37300000000016,
"QED": 0.9411627381307485
} | C17H20N4O2 | ['[1*]C([6*])=O', '[16*]c1ccoc1', '[5*]N1CCCC([15*])C1', '[5*]N[5*]', '[14*]c1ncnc2c1CCC2'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncnc2c1CCC2', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']]] |
CCC1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1 | {
"ESOL (logS)": -4.815902600000001,
"LogP": 3.055200000000002,
"Molecular Weight": 285.3430000000001,
"QED": 0.8517781636628224
} | C17H19NO3 | ['[8*]CC', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1cc(=O)c2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c2ccccc2o1', ['6', '14']], ['[8*]CC', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
CCOc1ccccc1-c1nn2cccnc2c1CO | {
"ESOL (logS)": -5.5146838,
"LogP": 2.2873000000000006,
"Molecular Weight": 269.304,
"QED": 0.7891052438387622
} | C15H15N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[14*]c1nn2cccnc2c1[16*]', '[8*]CO'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]CO', '[14*]c1nn2cccnc2c1[16*]', ['8', '16']], ['[14*]c1nn2cccnc2c1[16*]', '[16*]c1ccccc1[16*]', ['14', '16']]] |
COc1cccc(-n2c(SC)nnc2-c2ccncc2)c1 | {
"ESOL (logS)": -6.1815742,
"LogP": 3.059800000000001,
"Molecular Weight": 298.371,
"QED": 0.6928903339448568
} | C15H14N4OS | ['[3*]OC', '[16*]c1cccc([16*])c1', '[9*]n1c([14*])nnc1[14*]', '[11*]SC', '[16*]c1ccncc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1cccc([16*])c1', ['9', '16']], ['[11*]SC', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccncc1', ['14', '16']]] |
OC(CNCc1cc(F)c(F)c(F)c1)c1ccc(F)cc1 | {
"ESOL (logS)": -7.0631614,
"LogP": 3.066200000000001,
"Molecular Weight": 299.267,
"QED": 0.6567481142314927
} | C15H13F4NO | ['[4*]CC([8*])O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(F)c(F)c(F)c1', '[16*]c1ccc(F)cc1'] | [['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1ccc(F)cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cc(F)c(F)c(F)c1', ['8', '16']]] |
O=C(Nc1cccc(Oc2cnccn2)c1)c1ccoc1 | {
"ESOL (logS)": -6.1098262000000005,
"LogP": 3.114200000000001,
"Molecular Weight": 281.271,
"QED": 0.7946196534453053
} | C15H11N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[14*]c1cnccn1', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cnccn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']]] |
CC(C)OP(=O)(OC(C)C)C(Nc1ccccn1)c1ccc(F)cc1 | {
"ESOL (logS)": -11.021447600000004,
"LogP": 5.374500000000005,
"Molecular Weight": 366.3730000000001,
"QED": 0.6361765640308737
} | C18H24FN2O3P | ['[4*]C(C)C', '[3*]OP(=O)(O[3*])C([4*])[8*]', '[4*]C(C)C', '[5*]N[5*]', '[14*]c1ccccn1', '[16*]c1ccc(F)cc1'] | [['[3*]OP(=O)(O[3*])C([4*])[8*]', '[4*]C(C)C', ['3', '4']], ['[3*]OP(=O)(O[3*])C([4*])[8*]', '[4*]C(C)C', ['3', '4']], ['[3*]OP(=O)(O[3*])C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[3*]OP(=O)(O[3*])C([4*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COc1cc(O)cc(O)c1C(=O)/C=C/c1ccc(F)cc1 | {
"ESOL (logS)": -6.170506800000001,
"LogP": 3.1416000000000013,
"Molecular Weight": 288.274,
"QED": 0.6697076347008691
} | C16H13FO4 | ['[3*]OC', '[16*]c1cc(O)cc(O)c1[16*]', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1'] | [['[3*]OC', '[16*]c1cc(O)cc(O)c1[16*]', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1cc(O)cc(O)c1[16*]', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1', ['7', '7']]] |
NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NCc1ccc2ccccc2c1 | {
"ESOL (logS)": -8.288865,
"LogP": 3.5073000000000008,
"Molecular Weight": 343.43000000000006,
"QED": 0.5012749046215487
} | C22H21N3O | ['[4*][C@H](C[8*])C(N)=O', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2ccccc2c1'] | [['[4*][C@H](C[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C[8*])C(N)=O', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
Cc1nc(CN2CCC3C2CCC(=O)N3c2cnn(C)c2)cs1 | {
"ESOL (logS)": -4.950558599999999,
"LogP": 1.9549199999999998,
"Molecular Weight": 331.445,
"QED": 0.8626052468865159
} | C16H21N5OS | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[5*]N1CCC2C1CCC(=O)N2[10*]', '[16*]c1cnn(C)c1'] | [['[4*]C[8*]', '[5*]N1CCC2C1CCC(=O)N2[10*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[5*]N1CCC2C1CCC(=O)N2[10*]', '[16*]c1cnn(C)c1', ['10', '16']]] |
N#Cc1ncn(Cc2nc3cc(F)ccc3o2)c1C#N | {
"ESOL (logS)": -3.8124704,
"LogP": 1.9550600000000002,
"Molecular Weight": 267.22299999999996,
"QED": 0.7072304667275485
} | C13H6FN5O | ['[9*]n1cnc(C#N)c1C#N', '[8*]C[8*]', '[14*]c1nc2cc(F)ccc2o1'] | [['[8*]C[8*]', '[9*]n1cnc(C#N)c1C#N', ['8', '9']], ['[8*]C[8*]', '[14*]c1nc2cc(F)ccc2o1', ['8', '14']]] |
CCOc1ccccc1OC(=O)c1csc(NC(C)=O)n1 | {
"ESOL (logS)": -6.6905486000000005,
"LogP": 2.7194000000000003,
"Molecular Weight": 306.343,
"QED": 0.6785932802656761
} | C14H14N2O4S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6',... |
CC(C)c1ccc(NC(=O)Cn2cnc3onc(-c4ccc(Cl)cc4)c3c2=O)cc1 | {
"ESOL (logS)": -8.514016400000003,
"LogP": 4.467000000000004,
"Molecular Weight": 422.87200000000007,
"QED": 0.5121866929318493
} | C22H19ClN4O3 | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2onc([14*])c2c1=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2onc([14*])c2c1=O', ['8', '9']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cnc2onc([14*])c2c1=O', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCCc1cc(=O)n2nc(COc3ccc(Cl)cc3)c(C#N)c2[nH]1 | {
"ESOL (logS)": -7.209156600000002,
"LogP": 3.079180000000002,
"Molecular Weight": 342.78600000000006,
"QED": 0.7719379654222244
} | C17H15ClN4O2 | ['[8*]CCC', '[14*]c1cc(=O)n2nc([14*])c(C#N)c2[nH]1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[8*]CCC', '[14*]c1cc(=O)n2nc([14*])c(C#N)c2[nH]1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc(=O)n2nc([14*])c(C#N)c2[nH]1', ['8', '14']]] |
CCCn1c(SCC(=O)OC)nnc1-c1csc(C)c1 | {
"ESOL (logS)": -7.6326540000000005,
"LogP": 2.990120000000002,
"Molecular Weight": 311.432,
"QED": 0.606147850764662
} | C13H17N3O2S2 | ['[8*]CCC', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[3*]OC', '[16*]c1csc(C)c1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CCC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1csc(C)c1', ['14', '16']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.