smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
N#Cc1ccc(NCC(O)c2ccc(F)c(F)c2)cc1 | {
"ESOL (logS)": -6.049121400000001,
"LogP": 2.981980000000001,
"Molecular Weight": 274.27,
"QED": 0.900774593862552
} | C15H12F2N2O | ['[16*]c1ccc(C#N)cc1', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc(F)c(F)c1'] | [['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[4*]CC([8*])O', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
CCOC(=O)C1=C(C)NC([Se]C)=NC1c1ccc2ccccc2c1 | {
"ESOL (logS)": -7.032099200000002,
"LogP": 3.4295000000000027,
"Molecular Weight": 387.34100000000007,
"QED": 0.6461303059900793
} | C19H20N2O2Se | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)NC([Se]C)=NC1[13*]', '[16*]c1ccc2ccccc2c1'] | [['[1*]C(=O)C1=C(C)NC([Se]C)=NC1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C1=C(C)NC([Se]C)=NC1[13*]', '[16*]c1ccc2ccccc2c1', ['13', '16']]] |
CCN1CCN(Cc2c(O)cc3c(c2O)C(=O)C[C@@H](c2ccc(OC)c(O)c2)O3)CC1 | {
"ESOL (logS)": -7.143887000000002,
"LogP": 2.6560000000000006,
"Molecular Weight": 428.48500000000024,
"QED": 0.6680798358137638
} | C23H28N2O6 | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[13*][C@@H]1CC(=O)c2c(cc(O)c([16*])c2O)O1', '[16*]c1ccc([16*])c(O)c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[13*][C@@H]1CC(=O)c2c(cc(O)c([16*])c2O)O1', ['8', '16']], ['[13*][C@@H]1CC(=O)c2c(cc(O)c([16*])c2O)O1', '[16*]c1ccc([16*])c(O)c1', ['13', '16']]] |
COc1ccc2c(c1Br)CC[C@H]1[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]21 | {
"ESOL (logS)": -8.979700000000005,
"LogP": 4.926900000000005,
"Molecular Weight": 419.31500000000017,
"QED": 0.6891712178048237
} | C21H23BrO4 | ['[3*]OC', '[15*][C@H]1[C@@H]2CCc3c(ccc([16*])c3Br)[C@H]12', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[15*][C@H]1[C@@H]2CCc3c(ccc([16*])c3Br)[C@H]12', ['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']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[15*][C@H]1[C@@H]2CCc3c(ccc([16*])c3Br)[C@H]12', '[16... |
NC(=O)Cn1c(=O)c(-c2ccccc2)nc2ccc(N)cc21 | {
"ESOL (logS)": -4.1352768,
"LogP": 1.1309999999999991,
"Molecular Weight": 294.3140000000001,
"QED": 0.7064256917157686
} | C16H14N4O2 | ['[8*]CC(N)=O', '[9*]n1c(=O)c([14*])nc2ccc(N)cc21', '[16*]c1ccccc1'] | [['[8*]CC(N)=O', '[9*]n1c(=O)c([14*])nc2ccc(N)cc21', ['8', '9']], ['[9*]n1c(=O)c([14*])nc2ccc(N)cc21', '[16*]c1ccccc1', ['14', '16']]] |
CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCC(=O)NCCC(=O)O)CC2)C1 | {
"ESOL (logS)": -13.401823200000003,
"LogP": 0.6009000000000035,
"Molecular Weight": 593.7510000000003,
"QED": 0.10117461048423314
} | C27H43N7O6S | ['[12*]S(=O)(=O)c1cccc2c1NCC(C)C2', '[5*]N[5*]', '[1*]C(=O)C([4*])CCCN=C(N)N', '[5*]N1CCC([15*])CC1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]CCC(=O)O'] | [['[1*]C(=O)C([4*])CCCN=C(N)N', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CCCN=C(N)N', '[5*]N[5*]', ['4', '5']], ['[4*]CCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2c1NCC(C)C2', ['5', '12']], ['[1*]C(=O)CC[8*]', '[5*]N1CCC([15*])CC1', ... |
CC(=O)c1cc(C(=O)Nc2cc(Cl)ccc2C)n(C)c1 | {
"ESOL (logS)": -5.766996600000001,
"LogP": 3.4418200000000017,
"Molecular Weight": 290.75,
"QED": 0.8804402577428767
} | C15H15ClN2O2 | ['[6*]C(C)=O', '[14*]c1cc([16*])cn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', ['6', '14']], ['[6*]C(C)=O', '[14*]c1cc([16*])cn1C', ['6', '16']]] |
CCN(CC)C(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1 | {
"ESOL (logS)": -9.0861858,
"LogP": 3.5328000000000017,
"Molecular Weight": 339.439,
"QED": 0.8104588945450912
} | C20H25N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['... |
c1ccc(CCNc2nc(-c3ccncc3)cs2)cc1 | {
"ESOL (logS)": -7.3861918000000015,
"LogP": 3.859700000000003,
"Molecular Weight": 281.384,
"QED": 0.7713929597587783
} | C16H15N3S | ['[16*]c1ccccc1', '[4*]CC[8*]', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccncc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
COc1cncc(NC(=O)COc2ccc(C(=O)c3ccccc3Br)cc2)c1 | {
"ESOL (logS)": -9.9436982,
"LogP": 4.101200000000002,
"Molecular Weight": 441.281,
"QED": 0.5590531427860871
} | C21H17BrN2O4 | ['[3*]OC', '[16*]c1cncc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[16*]c1ccccc1Br'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cncc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cncc([16*])c1', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C([6*])=O', '[... |
N=C(N)N1CCC[C@@H](C[C@H]2C(=O)N(C(=O)N3CCN(C(=O)CCCCCc4ccccc4)CC3)[C@@H]2C(=O)O)C1 | {
"ESOL (logS)": -10.559471100000003,
"LogP": 1.9608700000000021,
"Molecular Weight": 540.6650000000004,
"QED": 0.18741438554377604
} | C28H40N6O5 | ['[15*][C@@H]1CCCN(C(=N)N)C1', '[8*]C[8*]', '[10*]N1C(=O)[C@H]([15*])[C@H]1[13*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CCCCC[8*]', '[16*]c1ccccc1', '[6*]C(=O)O'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CCCCC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[10*]N1C(=O)[C@H]([15*])[C@H]1[13*]', ['1', '10']], ['[6*]C(=O)O', '[10*]N1C(=O)[C@H]([15*])[C@H]1[13*]', ['6', '13']], ['[8*]C[8*]', '[15*][C@@H]1CCCN(C(=N)N)C1', ['8', '15']], ['[8*]C[8*]... |
COc1ccc(CC(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)cc1 | {
"ESOL (logS)": -5.8992904,
"LogP": 2.2315999999999994,
"Molecular Weight": 326.3520000000001,
"QED": 0.9354349525020349
} | C18H18N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)N(C)C(=O)CO2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)N(C)C(=O)CO2', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(S(=O)(=O)NCc2cn3ccc(C)cc3n2)cc1F | {
"ESOL (logS)": -6.739619000000001,
"LogP": 2.2689200000000005,
"Molecular Weight": 349.38700000000006,
"QED": 0.7668888748067144
} | C16H16FN3O3S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c(F)c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cn2ccc(C)cc2n1'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(F)c1', ['5', '12']], ['[4*]C[8*]', '[14*]c1cn2ccc(C)cc2n1', ['8', '14']]] |
CC(C)COC1CCN(C(=O)c2cnc3ccccn3c2=O)CC1 | {
"ESOL (logS)": -5.754451,
"LogP": 1.9717,
"Molecular Weight": 329.40000000000015,
"QED": 0.8601893389293591
} | C18H23N3O3 | ['[4*]CC(C)C', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1cnc2ccccn2c1=O'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1cnc2ccccn2c1=O', ['6', '16']]] |
COc1ccc(CC(NC(C)=O)C(=O)N2CCN(C(=O)N(C(C)C)C(C)C)CC2)cc1 | {
"ESOL (logS)": -8.710905000000002,
"LogP": 2.125400000000001,
"Molecular Weight": 432.5650000000002,
"QED": 0.7156263788964059
} | C23H36N4O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C(C)C', '[4*]C(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C',... |
Cc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1Cl | {
"ESOL (logS)": -7.001856400000001,
"LogP": 3.000020000000001,
"Molecular Weight": 306.749,
"QED": 0.8917223000838463
} | C15H15ClN2O3 | ['[16*]c1ccc(C)c(Cl)c1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
Cc1noc(C)c1C(=O)NCc1ccc(N2CCC(C)CC2)nc1 | {
"ESOL (logS)": -6.237405400000002,
"LogP": 2.8527400000000016,
"Molecular Weight": 328.41600000000005,
"QED": 0.9342379989346243
} | C18H24N4O2 | ['[16*]c1c(C)noc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])cn1', '[5*]N1CCC(C)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC(C)CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c(C)noc1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
O=C(COCC1CCOCC1)c1ccc(Br)cc1 | {
"ESOL (logS)": -7.221034200000002,
"LogP": 3.075000000000002,
"Molecular Weight": 313.191,
"QED": 0.7838248220725976
} | C14H17BrO3 | ['[4*]CC([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCOCC1', '[16*]c1ccc(Br)cc1'] | [['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCOCC1', ['8', '15']]] |
C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1ccccc1 | {
"ESOL (logS)": -20.169240400000007,
"LogP": 4.7847000000000035,
"Molecular Weight": 620.7870000000003,
"QED": 0.17118599406612042
} | C36H48N2O7 | ['[1*]C(=O)C[C@@H](CC=C)C([1*])=O', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[C@@H]([4*])C[8*]', '[3*]O[3*]', '[1*]C(=O)C[C@@H](CC=C)C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[C@@H](CC=C)C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[C@@H](CC=C)C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[C@@H](CC=C)C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[C@@H](CC=C)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[C@@H]([4*])C[8*]', ['3', '4']], ['[3*]O[3*]'... |
Nc1nc(SCCc2ccccc2)nc2c1[nH]c(=O)c(=O)n2Cc1ccccc1 | {
"ESOL (logS)": -7.740407600000001,
"LogP": 2.4451,
"Molecular Weight": 405.48300000000023,
"QED": 0.28988543778242576
} | C21H19N5O2S | ['[9*]n1c(=O)c(=O)[nH]c2c(N)nc([14*])nc21', '[11*]S[11*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1c(=O)c(=O)[nH]c2c(N)nc([14*])nc21', ['8', '9']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c(=O)c(=O)[nH]c2c(N)nc([14*])nc21', ['11', '14']]] |
CCOc1cccc([C@@H]([NH3+])CSC2CCCC2)c1 | {
"ESOL (logS)": -7.651648999999999,
"LogP": 3.044100000000001,
"Molecular Weight": 266.4299999999999,
"QED": 0.8589613268839581
} | C15H24NOS+ | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C[C@@H]([8*])[NH3+]', '[11*]S[11*]', '[15*]C1CCCC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[C@@H]([8*])[NH3+]', '[11*]S[11*]', ['4', '11']], ['[4*]C[C@@H]([8*])[NH3+]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[11*]S[11*]', '[15*]C1CCCC1', ['11', '15']]] |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCCCP(=O)(O)O)c(OC)cc2[C@@H](c2ccccc2)N1 | {
"ESOL (logS)": -13.446417800000003,
"LogP": 4.447100000000004,
"Molecular Weight": 525.6040000000002,
"QED": 0.2906522958206954
} | C25H36NO7PS | ['[8*]CCCC', '[13*]C1([13*])CS(=O)(=O)c2cc([16*])c([16*])cc2[C@@H](c2ccccc2)N1', '[8*]CC', '[3*]O[3*]', '[4*]CCCP(=O)(O)O', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCCP(=O)(O)O', ['3', '4']], ['[3*]O[3*]', '[13*]C1([13*])CS(=O)(=O)c2cc([16*])c([16*])cc2[C@@H](c2ccccc2)N1', ['3', '16']], ['[3*]OC', '[13*]C1([13*])CS(=O)(=O)c2cc([16*])c([16*])cc2[C@@H](c2ccccc2)N1', ['3', '16']], ['[8*]CCCC', '[13*]C1([13*])CS(=O)(=O)c2cc([16*])c([16*])cc2[C@@H](c2ccccc2)N1', ['... |
O=C(NCCO)c1cccc(OCc2c(F)cccc2Cl)c1 | {
"ESOL (logS)": -7.7087822,
"LogP": 2.7802000000000007,
"Molecular Weight": 323.751,
"QED": 0.8591303420306657
} | C16H15ClFNO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCO', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1c(F)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']]] |
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O | {
"ESOL (logS)": -9.464298000000001,
"LogP": 3.458700000000001,
"Molecular Weight": 450.53500000000014,
"QED": 0.38044484427478054
} | C26H30N2O5 | ['[7*]=C[C@@]1(O)C(C)=CC(=O)CC1(C)C', '[7*]=CC(=[7*])C', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[7*]=C[C@@]1(O)C(C)=CC(=O)CC1(C)C', '[7*]=CC(=[7*])C', ['7', '7']], ['[7*]=CC(=[7*])C', '[1*]C(=O)C=[7*]', ['7', '7']], ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
COc1ccc(C)cc1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccccc3F)CC2)C1 | {
"ESOL (logS)": -7.980731800000003,
"LogP": 2.892220000000002,
"Molecular Weight": 475.58600000000024,
"QED": 0.6652520162851684
} | C24H30FN3O4S | ['[3*]OC', '[12*]S(=O)(=O)c1cc(C)ccc1[16*]', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1cc(C)ccc1[16*]', ['3', '16']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1cc(C)ccc1[16*]', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
Cc1cc(OC[P@@]2(=O)OCC[C@@H](c3ccncc3)O2)cc(C)c1Cc1ccc(O)c(C(C)C)c1 | {
"ESOL (logS)": -11.843759000000006,
"LogP": 6.825840000000007,
"Molecular Weight": 481.5290000000003,
"QED": 0.3729705455667666
} | C27H32NO5P | ['[16*]c1cc(C)c([16*])c(C)c1', '[3*]OC[P@@]1(=O)OCC[C@@H]([13*])O1', '[16*]c1ccncc1', '[8*]C[8*]', '[16*]c1ccc(O)c([16*])c1', '[8*]C(C)C'] | [['[3*]OC[P@@]1(=O)OCC[C@@H]([13*])O1', '[16*]c1cc(C)c([16*])c(C)c1', ['3', '16']], ['[8*]C[8*]', '[16*]c1cc(C)c([16*])c(C)c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[8*]C(C)C', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[3*]OC[P@@]1(=O)OCC[C@@H]([13*])O1', '[16*]c1ccncc1', ['13', '16']... |
COc1ccc(CCOc2ccc(N)cn2)cc1OC | {
"ESOL (logS)": -7.035359,
"LogP": 2.3025,
"Molecular Weight": 274.32000000000005,
"QED": 0.8751427197656798
} | C15H18N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[3*]O[3*]', '[14*]c1ccc(N)cn1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc(N)cn1', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CCOC(=O)CC1C(C(=O)OCC)=C(N)Oc2ccc(-c3cncnc3)cc21 | {
"ESOL (logS)": -7.5160108,
"LogP": 2.3062000000000005,
"Molecular Weight": 383.40400000000005,
"QED": 0.7560872505357074
} | C20H21N3O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC1C(C([1*])=O)=C(N)Oc2ccc([16*])cc21', '[3*]O[3*]', '[4*]CC', '[16*]c1cncnc1'] | [['[1*]C(=O)CC1C(C([1*])=O)=C(N)Oc2ccc([16*])cc21', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC1C(C([1*])=O)=C(N)Oc2ccc([16*])cc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC1C(C([1*])=O)=C(N)Oc2ccc([16*])cc21', '[16*]c1cncnc1', ['16', '16']]] |
COc1ccc2c(C(=O)O)cc3cc(OC)c(OC)cc3c2c1 | {
"ESOL (logS)": -6.748100200000001,
"LogP": 3.7170000000000023,
"Molecular Weight": 312.321,
"QED": 0.743851914777649
} | C18H16O5 | ['[3*]OC', '[16*]c1ccc2c([16*])cc3cc([16*])c([16*])cc3c2c1', '[6*]C(=O)O', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2c([16*])cc3cc([16*])c([16*])cc3c2c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c([16*])cc3cc([16*])c([16*])cc3c2c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c([16*])cc3cc([16*])c([16*])cc3c2c1', ['3', '16']], ['[6*]C(=O)O', '[16*]c1ccc2c([16*])cc3cc([16*])c([16*])cc3c2c1', ['6', '16']]] |
CC(C)(C)C(=O)Nc1cccc(C#Cc2ccccn2)c1 | {
"ESOL (logS)": -4.291381000000001,
"LogP": 3.466000000000002,
"Molecular Weight": 278.355,
"QED": 0.8115843088597945
} | C18H18N2O | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[16*]c1cccc(C#Cc2ccccn2)c1'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#Cc2ccccn2)c1', ['5', '16']]] |
Nc1ccc(C(O)COc2cccc(CO)c2)cc1 | {
"ESOL (logS)": -5.865996,
"LogP": 1.8734999999999997,
"Molecular Weight": 259.305,
"QED": 0.7164910823569621
} | C15H17NO3 | ['[16*]c1ccc(N)cc1', '[4*]CC([8*])O', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*]CO'] | [['[3*]O[3*]', '[4*]CC([8*])O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC([8*])O', '[16*]c1ccc(N)cc1', ['8', '16']], ['[8*]CO', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C1c2ccccc2C(=O)c2c1ncn2Cc1cccc(Cl)c1 | {
"ESOL (logS)": -5.173982200000001,
"LogP": 3.3602000000000025,
"Molecular Weight": 322.751,
"QED": 0.5683823995617749
} | C18H11ClN2O2 | ['[9*]n1cnc2c1C(=O)c1ccccc1C2=O', '[8*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[8*]C[8*]', '[9*]n1cnc2c1C(=O)c1ccccc1C2=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
O=C(Nc1cc(Cl)cc(Cl)c1)C1CN(S(=O)(=O)C2CC2)C1 | {
"ESOL (logS)": -6.185498800000001,
"LogP": 2.3559,
"Molecular Weight": 349.23900000000015,
"QED": 0.9075207720672889
} | C13H14Cl2N2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1', '[5*]N1CC([15*])C1', '[12*]S(=O)(=O)C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CC([15*])C1', '[12*]S(=O)(=O)C1CC1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']]] |
OCC/N=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1 | {
"ESOL (logS)": -8.601378800000003,
"LogP": 4.766900000000004,
"Molecular Weight": 406.48900000000015,
"QED": 0.4135389899827183
} | C26H22N4O | ['[9*]n1c2c/c(=N\\CCO)c([16*])cc-2nc2ccccc21', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[9*]n1c2c/c(=N\\CCO)c([16*])cc-2nc2ccccc21', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[9*]n1c2c/c(=N\\CCO)c([16*])cc-2nc2ccccc21', '[16*]c1ccccc1', ['9', '16']]] |
COCCN(C1CC1)[C@@H]1CCC(C)(C)[C@H]1[NH3+] | {
"ESOL (logS)": -5.3163754,
"LogP": 0.8963000000000014,
"Molecular Weight": 227.37199999999996,
"QED": 0.7577478121356819
} | C13H27N2O+ | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[15*]C1CC1', '[15*][C@@H]1CCC(C)(C)[C@H]1[NH3+]'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[5*]N([5*])[5*]', '[15*][C@@H]1CCC(C)(C)[C@H]1[NH3+]', ['5', '15']]] |
Cc1nn(CC(=O)N(C(C)C)C(C)C)c(=O)c2cc3occc3n12 | {
"ESOL (logS)": -5.8358982,
"LogP": 2.19602,
"Molecular Weight": 330.38800000000003,
"QED": 0.7349501949022454
} | C17H22N4O3 | ['[9*]n1nc(C)n2c(cc3occc32)c1=O', '[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', '[4*]C(C)C', '[4*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)n2c(cc3occc32)c1=O', ['8', '9']]] |
CN(C)CCCn1cc(C=C2c3cccnc3-c3ncccc32)c(-c2ccc(F)cc2)n1 | {
"ESOL (logS)": -9.738294200000002,
"LogP": 5.000200000000005,
"Molecular Weight": 425.51100000000014,
"QED": 0.3841108409728749
} | C26H24FN5 | ['[5*]N(C)C', '[4*]CCC[8*]', '[7*]=Cc1cn([9*])nc1[14*]', '[7*]=C1c2cccnc2-c2ncccc21', '[16*]c1ccc(F)cc1'] | [['[4*]CCC[8*]', '[5*]N(C)C', ['4', '5']], ['[7*]=Cc1cn([9*])nc1[14*]', '[7*]=C1c2cccnc2-c2ncccc21', ['7', '7']], ['[4*]CCC[8*]', '[7*]=Cc1cn([9*])nc1[14*]', ['8', '9']], ['[7*]=Cc1cn([9*])nc1[14*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
NC(=O)c1cccc(CC2CCN(C(=O)C3(CO)CC3)C2)c1 | {
"ESOL (logS)": -5.6825887999999996,
"LogP": 0.9489999999999994,
"Molecular Weight": 302.3740000000001,
"QED": 0.8491166822718242
} | C17H22N2O3 | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[5*]N1CCC([15*])C1', '[1*]C([6*])=O', '[15*]C1([15*])CC1', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[5*]N1CCC([15*])C1', ['8', '15']], ['[8*]CO', '[15*]C1([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCc1nn2c(nnc3c(=O)n(N(C)C)ccc32)c1-c1ccccc1 | {
"ESOL (logS)": -4.8468806,
"LogP": 1.8661999999999999,
"Molecular Weight": 334.38300000000004,
"QED": 0.57200551257805
} | C18H18N6O | ['[8*]CC', '[14*]c1nn2c(nnc3c(=O)n(N(C)C)ccc32)c1[16*]', '[16*]c1ccccc1'] | [['[8*]CC', '[14*]c1nn2c(nnc3c(=O)n(N(C)C)ccc32)c1[16*]', ['8', '14']], ['[14*]c1nn2c(nnc3c(=O)n(N(C)C)ccc32)c1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
O=C(CCN1CCCCO1)N1CC[C@H](O)[C@@H](O)C1 | {
"ESOL (logS)": -2.7951116000000003,
"LogP": -0.6419999999999995,
"Molecular Weight": 258.31800000000004,
"QED": 0.704121126444547
} | C12H22N2O4 | ['[1*]C(=O)CCN1CCCCO1', '[5*]N1CC[C@H](O)[C@@H](O)C1'] | [['[1*]C(=O)CCN1CCCCO1', '[5*]N1CC[C@H](O)[C@@H](O)C1', ['1', '5']]] |
CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1nc[nH]n1)C3)N(C)C(C)=O | {
"ESOL (logS)": -8.681384800000004,
"LogP": 0.7028000000000019,
"Molecular Weight": 495.58400000000023,
"QED": 0.4925638253498992
} | C25H33N7O4 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[13*][C@@H]1Cc2cccc3c2N1C(=O)[C@@H]([15*])CC3', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc[nH]n1', '[5*]N([5*])C', '[1*]C(C)=O'] | [['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1Cc2cccc3c2N1C(=O)[C@@H]([15*])CC3',... |
Cc1oc(-c2cccc3ccccc23)nc1CN1CCOCC1 | {
"ESOL (logS)": -5.998276800000001,
"LogP": 3.6354200000000025,
"Molecular Weight": 308.3810000000001,
"QED": 0.7403208509036326
} | C19H20N2O2 | ['[14*]c1nc([14*])c(C)o1', '[16*]c1cccc2ccccc12', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1cccc2ccccc12', ['14', '16']]] |
COc1ccc(C2=CCc3c(OC)c(OC)c(OC)c(OC)c3O2)cc1 | {
"ESOL (logS)": -8.440546000000001,
"LogP": 3.705600000000003,
"Molecular Weight": 358.3900000000001,
"QED": 0.7847044171676893
} | C20H22O6 | ['[3*]OC', '[16*]c1ccc(C2=CCc3c([16*])c([16*])c([16*])c([16*])c3O2)cc1', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(C2=CCc3c([16*])c([16*])c([16*])c([16*])c3O2)cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(C2=CCc3c([16*])c([16*])c([16*])c([16*])c3O2)cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(C2=CCc3c([16*])c([16*])c([16*])c([16*])c3O2)cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(C2=CCc3c([16*])c([16*])c([16*])c([1... |
O=C(Cn1cc(-c2cccc(Nc3nc(=O)n(O)c4ncccc34)c2)nn1)c1ccc(F)cc1 | {
"ESOL (logS)": -8.247362,
"LogP": 3.052900000000001,
"Molecular Weight": 457.4250000000001,
"QED": 0.29417333423860154
} | C23H16FN7O3 | ['[6*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1nc(=O)n(O)c2ncccc12', '[16*]c1ccc(F)cc1'] | [['[5*]N[5*]', '[14*]c1nc(=O)n(O)c2ncccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[9*]n1cc([14*])nn1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CC[n+]1cccc(C(=O)N(CCCl)CCCl)c1 | {
"ESOL (logS)": -7.132053399999999,
"LogP": 1.9138,
"Molecular Weight": 276.1869999999999,
"QED": 0.57505812452177
} | C12H17Cl2N2O+ | ['[16*]c1ccc[n+](CC)c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCCl', '[4*]CCCl'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCl', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCl', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc[n+](CC)c1', ['6', '16']]] |
COC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3)oc2C)c1)C(=O)O | {
"ESOL (logS)": -9.750647400000002,
"LogP": 4.295120000000003,
"Molecular Weight": 390.43900000000014,
"QED": 0.5091772994256548
} | C23H22N2O4 | ['[3*]OC', '[4*]C(C[8*])C(=O)O', '[9*]n1ccc2cc([16*])ccc21', '[8*]C[8*]', '[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1'] | [['[3*]OC', '[4*]C(C[8*])C(=O)O', ['3', '4']], ['[8*]C[8*]', '[9*]n1ccc2cc([16*])ccc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[4*]C(C[8*])C(=O)O', '[9*]n1ccc2cc([16*])ccc21', ['8', '16']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1', ['14', '16']]] |
CC(c1ccc(F)c(F)c1)N(C)C(=O)c1ccc(F)cc1F | {
"ESOL (logS)": -6.4919296000000015,
"LogP": 4.076200000000003,
"Molecular Weight": 311.278,
"QED": 0.7823470326977411
} | C16H13F4NO | ['[4*]C([8*])C', '[16*]c1ccc(F)c(F)c1', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
COCCNC(=O)NCCNC(=O)c1ccc(C)c(F)c1 | {
"ESOL (logS)": -6.977443599999999,
"LogP": 0.8095199999999996,
"Molecular Weight": 297.33,
"QED": 0.6516341698624725
} | C14H20FN3O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)c(F)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1... |
COc1ncccc1C(=O)NCC(C)(C)c1cccs1 | {
"ESOL (logS)": -6.811764600000001,
"LogP": 2.859300000000001,
"Molecular Weight": 290.388,
"QED": 0.9209249478915497
} | C15H18N2O2S | ['[3*]OC', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])(C)C', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]CC([8*])(C)C', '[14*]c1cccs1', ['8', '14']]] |
CCC(C)(C#N)NC(=O)C(C)Oc1ccc(SC)cc1 | {
"ESOL (logS)": -7.6430012000000005,
"LogP": 2.984280000000002,
"Molecular Weight": 292.404,
"QED": 0.8187657769743305
} | C15H20N2O2S | ['[4*]C(C)(C#N)CC', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[11*]SC'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)(C#N)CC', '[5*]N[5*]', ['4', '5']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
O=C(NCCCCN1CCN(c2cccc(O)c2)CC1)c1ccc2ccccc2c1 | {
"ESOL (logS)": -9.568749200000003,
"LogP": 3.877600000000003,
"Molecular Weight": 403.52600000000024,
"QED": 0.5881184735790123
} | C25H29N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(O)c1', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(O)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']]] |
CCCNC(=O)CN(C)C(=O)CN1CCC(C)Sc2ccccc21 | {
"ESOL (logS)": -7.604896999999999,
"LogP": 2.3618999999999994,
"Molecular Weight": 349.5,
"QED": 0.8565759567678045
} | C18H27N3O2S | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1CCC(C)Sc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC(C)Sc2ccccc21', ['4', '5']]] |
O=C(O)/C=N/OC(c1ccc(OCc2nc3cccnc3s2)cc1)C1CCCCC1 | {
"ESOL (logS)": -11.006743000000004,
"LogP": 4.978700000000004,
"Molecular Weight": 425.5100000000002,
"QED": 0.4040769597960415
} | C22H23N3O4S | ['[3*]O/N=C/C(=O)O', '[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc2cccnc2s1', '[15*]C1CCCCC1'] | [['[3*]O/N=C/C(=O)O', '[4*]C([8*])[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1nc2cccnc2s1', ['8', '14']], ['[4*]C([8*])[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCC(CC)C(=O)NCc1nc(-c2ccccc2)no1 | {
"ESOL (logS)": -7.4017532,
"LogP": 2.7890000000000006,
"Molecular Weight": 273.336,
"QED": 0.8783573908990305
} | C15H19N3O2 | ['[1*]C(=O)C(CC)CC', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(=O)C(CC)CC', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(Nc1ccc2nc([N-]S(=O)(=O)c3ccccc3)sc2c1)c1cccnc1 | {
"ESOL (logS)": -8.349477400000001,
"LogP": 4.337700000000003,
"Molecular Weight": 409.4720000000001,
"QED": 0.5281048989960403
} | C19H13N4O3S2- | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', '[5*][N-][5*]', '[12*]S(=O)(=O)c1ccccc1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*][N-][5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*][N-][5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
C[NH+](C)[C@@H]1CCN(CC[C@@H]2CCCC2=O)C1 | {
"ESOL (logS)": -3.9768422,
"LogP": -0.03549999999999898,
"Molecular Weight": 225.35599999999997,
"QED": 0.7263050221813098
} | C13H25N2O+ | ['[5*][NH+](C)C', '[5*]N1CC[C@@H]([15*])C1', '[4*]CC[8*]', '[15*][C@@H]1CCCC1=O'] | [['[4*]CC[8*]', '[5*]N1CC[C@@H]([15*])C1', ['4', '5']], ['[5*][NH+](C)C', '[5*]N1CC[C@@H]([15*])C1', ['5', '15']], ['[4*]CC[8*]', '[15*][C@@H]1CCCC1=O', ['8', '15']]] |
FC(F)(F)c1ccc(-n2ccc(CN3CCC(NCCOc4cccc(Cl)c4)CC3)c2)cc1 | {
"ESOL (logS)": -12.036314600000004,
"LogP": 5.782500000000005,
"Molecular Weight": 477.9580000000002,
"QED": 0.41677906682147053
} | C25H27ClF3N3O | ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[9*]n1ccc([16*])c1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[9*]n1ccc([16*])c... |
COCC[C@@H](Oc1nc(-c2cc(OC)c(OC)c(OC)c2)cc2ncccc12)[C@H]1CNC(=O)C1 | {
"ESOL (logS)": -11.587474400000003,
"LogP": 3.2426000000000013,
"Molecular Weight": 467.5220000000002,
"QED": 0.485031764245487
} | C25H29N3O6 | ['[3*]OC', '[4*]CC[C@@H]([4*])[8*]', '[3*]O[3*]', '[14*]c1cc2ncccc2c([14*])n1', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[15*][C@H]1CNC(=O)C1'] | [['[3*]OC', '[4*]CC[C@@H]([4*])[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[C@@H]([4*])[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc2ncccc2c([14*])n1', ['3', '14']], ['[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([1... |
CNS(=O)(=O)c1cc(C(=O)Nc2c[nH]ccc2=O)cc(C)c1C | {
"ESOL (logS)": -5.1432352,
"LogP": 1.1521399999999995,
"Molecular Weight": 335.3850000000001,
"QED": 0.7786427588464333
} | C15H17N3O4S | ['[5*]NC', '[12*]S(=O)(=O)c1cc([16*])cc(C)c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c[nH]ccc1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1cc([16*])cc(C)c1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1c[nH]ccc1=O', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])cc(C)c1C', ['6', '16']]] |
NCCNC(=O)C[C@H]1CC[C@]2(CC1)OO[C@]1(O2)C2CC3CC(C2)CC1C3 | {
"ESOL (logS)": -6.1530942,
"LogP": 2.4686999999999992,
"Molecular Weight": 364.48600000000016,
"QED": 0.7489897691371851
} | C20H32N2O4 | ['[4*]CCN', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*][C@H]1CC[C@]2(CC1)OO[C@]1(O2)C2CC3CC(C2)CC1C3'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCN', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[15*][C@H]1CC[C@]2(CC1)OO[C@]1(O2)C2CC3CC(C2)CC1C3', ['8', '15']]] |
Cc1ccccc1CCNC(=O)NCc1cnn(C)c1 | {
"ESOL (logS)": -6.013947,
"LogP": 1.7704199999999999,
"Molecular Weight": 272.35200000000003,
"QED": 0.8712127210328726
} | C15H20N4O | ['[16*]c1ccccc1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
O[C@@H]1C[C@@H](c2nc(C3CC3)no2)[NH+](Cc2c[nH]c3ccccc23)C1 | {
"ESOL (logS)": -5.1864634,
"LogP": 1.3190999999999997,
"Molecular Weight": 325.39200000000005,
"QED": 0.6758388817815979
} | C18H21N4O2+ | ['[5*][NH+]1C[C@H](O)C[C@H]1[13*]', '[14*]c1noc([14*])n1', '[15*]C1CC1', '[4*]C[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[4*]C[8*]', '[5*][NH+]1C[C@H](O)C[C@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[5*][NH+]1C[C@H](O)C[C@H]1[13*]', '[14*]c1noc([14*])n1', ['13', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CCC1CCCCCN1C(=O)NCc1ncn(C)n1 | {
"ESOL (logS)": -4.4331971999999995,
"LogP": 1.6793,
"Molecular Weight": 265.361,
"QED": 0.904071170116904
} | C13H23N5O | ['[8*]CC', '[5*]N1CCCCCC1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncn(C)n1'] | [['[1*]C([1*])=O', '[5*]N1CCCCCC1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[5*]N1CCCCCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']]] |
Fc1ccc(-c2ncoc2-c2ccc3nnc(C4CC4)n3c2)c(F)c1 | {
"ESOL (logS)": -6.477912400000001,
"LogP": 4.206900000000002,
"Molecular Weight": 338.31700000000006,
"QED": 0.5614855415164188
} | C18H12F2N4O | ['[16*]c1ccc(F)cc1F', '[14*]c1ncoc1[14*]', '[14*]c1nnc2ccc([16*])cn12', '[15*]C1CC1'] | [['[14*]c1nnc2ccc([16*])cn12', '[15*]C1CC1', ['14', '15']], ['[14*]c1ncoc1[14*]', '[16*]c1ccc(F)cc1F', ['14', '16']], ['[14*]c1ncoc1[14*]', '[14*]c1nnc2ccc([16*])cn12', ['14', '16']]] |
Cc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)n1C1CC1 | {
"ESOL (logS)": -8.372221400000003,
"LogP": 3.748840000000003,
"Molecular Weight": 332.33100000000013,
"QED": 0.4585846327535326
} | C17H17FN2O4 | ['[9*]n1c(C)cc([16*])c1C', '[4*]CC([6*])=O', '[3*]O[3*]', '[16*]c1cc(F)ccc1[N+](=O)[O-]', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(F)ccc1[N+](=O)[O-]', ['3', '16']], ['[4*]CC([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[9*]n1c(C)cc([16*])c1C', '[15*]C1CC1', ['9', '15']]] |
COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](O)[C@H]1[C@](C)(COC(C)=O)CCC[C@]21C | {
"ESOL (logS)": -6.967962800000003,
"LogP": 3.0067000000000013,
"Molecular Weight": 462.5390000000003,
"QED": 0.5368150177522477
} | C25H34O8 | ['[3*]OC', '[1*]C(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H]([15*])[C@H](O)[C@@H]1[C@]2(C)CCC[C@]1([15*])C', '[3*]O[3*]', '[1*]C(C)=O', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H]([15*])[C@H](O)[C@@H]1[C@]2(C)CCC[C@]1([15*])C', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H]([15*])[C@H](O)[C@@H]1[C... |
O=C(CCOc1ccccc1)Nc1cc(F)ccc1F | {
"ESOL (logS)": -7.1856860000000005,
"LogP": 3.3724000000000016,
"Molecular Weight": 277.27,
"QED": 0.909552162624479
} | C15H13F2NO2 | ['[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cc(F)ccc1F'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1F', ['5', '16']]] |
Cc1c(CNC(=O)NCCc2nc3c(s2)CCCC3)cnn1C | {
"ESOL (logS)": -6.4720618000000005,
"LogP": 2.1057200000000003,
"Molecular Weight": 333.46100000000007,
"QED": 0.8800991278811877
} | C16H23N5OS | ['[16*]c1cnn(C)c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc2c(s1)CCCC2'] | [['[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']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1nc2c(s1)CCCC2', ['8', '14']], ['[4*]C[8*]', '[16*]c1cnn(C)c1C', ['8', '16']]] |
Cc1nc(SC(C)c2ccccc2)[nH]c(=O)c1CC(=O)NC(C)C | {
"ESOL (logS)": -7.9150952000000006,
"LogP": 2.9987200000000005,
"Molecular Weight": 345.46800000000013,
"QED": 0.6233170075475661
} | C18H23N3O2S | ['[14*]c1nc(C)c([16*])c(=O)[nH]1', '[11*]S[11*]', '[4*]C([8*])C', '[16*]c1ccccc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['11', '14']]] |
Cc1cc(C)n(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)n1 | {
"ESOL (logS)": -6.6254322000000005,
"LogP": 2.16214,
"Molecular Weight": 341.82,
"QED": 0.903192297437906
} | C14H16ClN3O3S | ['[4*]CCC(=O)n1nc(C)cc1C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[4*]CCC(=O)n1nc(C)cc1C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']]] |
CCOC(=O)C1CCCN(C(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3c2c2ccccc2n3C)C1 | {
"ESOL (logS)": -8.120791800000003,
"LogP": 3.301300000000002,
"Molecular Weight": 488.5440000000003,
"QED": 0.40020828389978147
} | C27H28N4O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[9*]n1nc([14*])c2c3ccccc3n(C)c2c1=O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2c3ccccc3n(C)c2c1=O', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[9*]n1n... |
Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2CCSc2ncccn2)n(C)c1=O | {
"ESOL (logS)": -8.1912418,
"LogP": 1.3381999999999992,
"Molecular Weight": 492.6090000000003,
"QED": 0.2818753546489896
} | C24H28N8O2S | ['[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]CC[8*]', '[11*]S[11*]', '[14*]c1ncccn1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['5', '14']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1ncccn1', ['1... |
C=C1CCC2[C@@](C)(CCC[C@@]2(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1CCC1=CCOC1=O | {
"ESOL (logS)": -8.3701836,
"LogP": 1.845199999999999,
"Molecular Weight": 480.5980000000002,
"QED": 0.3213463977796831
} | C26H40O8 | ['[15*][C@@H]1C(=C)CCC2[C@@]([15*])(C)CCC[C@]21C', '[4*]C[8*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[8*]CCC1=CCOC1=O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']], ['[4*]C[8*]', '[15*][C@@H]1C(=C)CCC2[C@@]([15*])(C)CCC[C@]21C', ['8', '15']], ['[8*]CCC1=CCOC1=O', '[15*][C@@H]1C(=C)CCC... |
CCCCCNCCc1ccc(O)c(O)c1 | {
"ESOL (logS)": -7.533222200000001,
"LogP": 2.4201000000000015,
"Molecular Weight": 223.31600000000003,
"QED": 0.49129040529087203
} | C13H21NO2 | ['[4*]CCCCC', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(O)c(O)c1'] | [['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc(O)c(O)c1', ['8', '16']]] |
COC(=O)c1nnn(CC(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(C)=O)c1C(=O)OC | {
"ESOL (logS)": -13.260986000000006,
"LogP": -2.00839999999999,
"Molecular Weight": 650.6900000000002,
"QED": 0.12188733742125761
} | C28H42N8O10 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1nnc([14*])c1[14*]', '[4*][C@@H](C[8*])C(=O)C[8*]', '[15*][C@@H]1CCNC1=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(C)=O', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(=O)C[8*]', ... |
O=C(N[C@H](C(=O)NO)c1ccccc1)c1ccc(C#Cc2ccccc2)cc1 | {
"ESOL (logS)": -6.630156600000001,
"LogP": 3.062900000000001,
"Molecular Weight": 370.4080000000001,
"QED": 0.3752010483869377
} | C23H18N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C(=O)NO', '[16*]c1ccccc1', '[16*]c1ccc(C#Cc2ccccc2)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C(=O)NO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C#Cc2ccccc2)cc1', ['6', '16']], ['[4*][C@@H]([8*])C(=O)NO', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(CN2CCC[C@@H](c3n[nH]cc3-c3ccc(F)cc3)C2)c(F)c1 | {
"ESOL (logS)": -8.641493400000002,
"LogP": 4.743100000000004,
"Molecular Weight": 383.44200000000006,
"QED": 0.6917035890268084
} | C22H23F2N3O | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[5*]N1CCC[C@@H]([15*])C1', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccc(F)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC[C@@H]([15*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[14*]c1n[nH]cc1[16*]', '[5*]N1CCC[C@@H]([15*])C1', ['14', '15']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccc(F)cc1', ['16', '16']]] |
CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)Cn1cnnn1 | {
"ESOL (logS)": -4.3283781999999995,
"LogP": -0.019800000000000262,
"Molecular Weight": 344.331,
"QED": 0.7740765288041098
} | C15H16N6O4 | ['[5*]N1c2ccccc2NC(=O)C1(C)C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1cnnn1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2NC(=O)C1(C)C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1cnnn1', ['8', '9']]] |
O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCCc2ccccc2)c1)NO | {
"ESOL (logS)": -10.146824600000002,
"LogP": 4.854700000000004,
"Molecular Weight": 397.4780000000001,
"QED": 0.26598060114857996
} | C25H23N3O2 | ['[7*]=CC(=O)NO', '[7*]=Cc1cccc([16*])c1', '[9*]n1c([14*])nc2ccccc21', '[8*]CCC[8*]', '[16*]c1ccccc1'] | [['[7*]=CC(=O)NO', '[7*]=Cc1cccc([16*])c1', ['7', '7']], ['[8*]CCC[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c([14*])nc2ccccc21', '[7*]=Cc1cccc([16*])c1', ['14', '16']]] |
Cc1nc(CN2CCC3(CC2)CC(=O)N(C)c2ccccc23)cs1 | {
"ESOL (logS)": -5.284822600000002,
"LogP": 3.3518200000000027,
"Molecular Weight": 341.48,
"QED": 0.8403737872120205
} | C19H23N3OS | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[5*]N1CCC2(CC1)CC(=O)N(C)c1ccccc12'] | [['[4*]C[8*]', '[5*]N1CCC2(CC1)CC(=O)N(C)c1ccccc12', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
CCn1nc(C)c(CN2CCN(C(=O)C(=O)N3CCCC3)CC2)c1C | {
"ESOL (logS)": -4.379727800000001,
"LogP": 0.78644,
"Molecular Weight": 347.4630000000002,
"QED": 0.7585848918562905
} | C18H29N5O2 | ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([1*])=O', '[5*]N1CCCC1'] | [['[1*]C(=O)C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N1CCCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']]] |
CCCCCCCCn1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)nc2cc(C(=O)OCC)ccc21 | {
"ESOL (logS)": -17.277225,
"LogP": 8.806100000000002,
"Molecular Weight": 538.6100000000002,
"QED": 0.13359175527965655
} | C31H33F3N2O3 | ['[8*]CCCCCCCC', '[9*]n1c([14*])nc2cc([16*])ccc21', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1c([14*])nc2cc([16*])ccc21', ['6', '16']], ['[8*]CCCCCCCC', '[9*]n1c([14*])nc2cc([16*])ccc21', ['8', '9']], ['[9*]n1c([14*])nc2cc([16*])ccc21', '[16*]c1ccc([1... |
Cc1csc(CNC(=O)CC(NC(N)=O)c2ccccc2F)n1 | {
"ESOL (logS)": -7.167738,
"LogP": 2.00652,
"Molecular Weight": 336.392,
"QED": 0.7524934066845465
} | C15H17FN4O2S | ['[14*]c1nc(C)cs1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', '[1*]C(N)=O', '[16*]c1ccccc1F'] | [['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(C)cs1', ['8', '14']], ['[1*]C(=O)CC([4*])[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1ccc(C#N)cc1NC(=O)CCOCC(C)C | {
"ESOL (logS)": -7.436866400000001,
"LogP": 2.8679000000000014,
"Molecular Weight": 260.337,
"QED": 0.7998837667278853
} | C15H20N2O2 | ['[16*]c1cc(C#N)ccc1C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[4*]CC(C)C'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[5*]N[5*]', '[16*]c1cc(C#N)ccc1C', ['5', '16']]] |
COC(=O)c1ccc(Sc2ccc(C)cc2)c(N)c1 | {
"ESOL (logS)": -5.639276000000001,
"LogP": 3.5150200000000007,
"Molecular Weight": 273.357,
"QED": 0.6864733770410532
} | C15H15NO2S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(N)c1', '[11*]S[11*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(N)c1', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])c(N)c1', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccc(C)cc1', ['11', '16']]] |
CSc1nc(C2CC2)nc(C)c1C(=O)N(C)CC(O)C1CC1 | {
"ESOL (logS)": -7.2801138,
"LogP": 2.22722,
"Molecular Weight": 321.446,
"QED": 0.6427228162746366
} | C16H23N3O2S | ['[11*]SC', '[14*]c1nc([14*])c([16*])c(C)n1', '[15*]C1CC1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC([8*])O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC([8*])O', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c([16*])c(C)n1', ['6', '16']], ['[4*]CC([8*])O', '[15*]C1CC1', ['8', '15']], ['[11*]SC', '[14*]c1nc([14*])c([16*])c(C)n1', ['11', '14']], ['[14*]c1nc([14*])c([16*])c(C)n1', '[15*]C1CC1', ['1... |
O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1 | {
"ESOL (logS)": -8.051106200000003,
"LogP": 4.223600000000003,
"Molecular Weight": 460.3610000000003,
"QED": 0.7430113384530289
} | C23H23Cl2N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[10*]N1C[C@@H]([15*])CC1=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[10*]N1C[C@@H]([15*])CC1=O', ['6', '15']], ['[10*]N1C[C@@H]([15*])CC1=O', '[16*]c1ccccc1', ['1... |
COC(=O)c1ccc(C(=O)N2CCC(c3nc(C)no3)CC2)cc1 | {
"ESOL (logS)": -5.0821918,
"LogP": 2.1844200000000003,
"Molecular Weight": 329.35600000000005,
"QED": 0.8024427051302343
} | C17H19N3O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1nc(C)no1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nc(C)no1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
O=C(NCCCn1cnc2ccccc2c1=O)c1ccco1 | {
"ESOL (logS)": -6.1273948,
"LogP": 1.8095999999999999,
"Molecular Weight": 297.314,
"QED": 0.7285865290260721
} | C16H15N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cnc2ccccc2c1=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]CCC[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']]] |
Cc1ccccc1/C=C/CN1C2CC1CN(CCOC(c1ccc(F)cc1)c1ccc(F)cc1)C2.O=C(O)/C=C/C(=O)O | {
"ESOL (logS)": -14.684775000000005,
"LogP": 5.5629200000000045,
"Molecular Weight": 590.6670000000003,
"QED": 0.28268785419962317
} | C34H36F2N2O5 | ['[7*]=Cc1ccccc1C', '[4*]CC=[7*]', '[5*]N1CC2CC(C1)N2[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1', '[7*]=CC(=O)O', '[7*]=CC(=O)O'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[4*]CC=[7*]', '[5*]N1CC2CC(C1)N2[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CC2CC(C1)N2[5*]', ['4', '5']], ['[7*]=Cc1ccccc1C', '[4*]CC=[7*]', ['7', '7']], ['[7*]=CC(=O)O', '[7*]=CC(=O)O', ['7', '7']], ['[4*]C([8*])[8*]', '[16*]c1ccc... |
NC(=O)c1ccc(NC(=O)Cn2nc(-n3cccn3)ccc2=O)cc1 | {
"ESOL (logS)": -5.1485854,
"LogP": 0.16659999999999875,
"Molecular Weight": 338.32700000000006,
"QED": 0.6857000406922793
} | C16H14N6O3 | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', '[9*]n1cccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1cccn1', '[9*]n1nc([14*])ccc1=O', ['9', '14']]] |
CCNC(=O)c1ccc(Oc2ccccc2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 | {
"ESOL (logS)": -8.1137498,
"LogP": 4.075600000000002,
"Molecular Weight": 387.4390000000001,
"QED": 0.541838801593965
} | C23H21N3O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1', '[16*]c1cn(C)c(=O)c2[nH]ccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1cn(C)c(=O)c2[nH]ccc12', ['16', ... |
O=C1NCCN1c1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1 | {
"ESOL (logS)": -6.106746,
"LogP": 2.2952000000000004,
"Molecular Weight": 353.35,
"QED": 0.8852499047329095
} | C15H13F2N3O3S | ['[10*]N1CCNC1=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[10*]N1CCNC1=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['10', '16']]] |
Cn1c2ccccc2c2cc[n+](Cc3ccccc3)cc21.[Br-] | {
"ESOL (logS)": -3.8671496,
"LogP": 0.6712999999999993,
"Molecular Weight": 353.26300000000003,
"QED": 0.4687639172461602
} | C19H17BrN2 | ['[8*]C[n+]1ccc2c3ccccc3n(C)c2c1', '[16*]c1ccccc1', '[Br-]'] | [['[8*]C[n+]1ccc2c3ccccc3n(C)c2c1', '[16*]c1ccccc1', ['8', '16']]] |
CCN(CCc1nccs1)C(=O)c1cn[nH]c1C | {
"ESOL (logS)": -6.0330294,
"LogP": 1.87942,
"Molecular Weight": 264.354,
"QED": 0.8965542340682866
} | C12H16N4OS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[14*]c1nccs1', '[1*]C([6*])=O', '[16*]c1cn[nH]c1C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cn[nH]c1C', ['6', '16']], ['[4*]CC[8*]', '[14*]c1nccs1', ['8', '14']]] |
CCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)CO | {
"ESOL (logS)": -5.614594800000002,
"LogP": -1.001099999999998,
"Molecular Weight": 325.3690000000001,
"QED": 0.5626278706670592
} | C14H23N5O4 | ['[4*]CCCC', '[5*]N[5*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', '[8*]CC(O)CO'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['5', '14']], ['[8*]CC(O)CO', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', ['8', '9']]] |
CCCCn1nc(C(=O)N(C)c2nc3ccccc3s2)ccc1=O | {
"ESOL (logS)": -7.112739800000002,
"LogP": 2.9297000000000013,
"Molecular Weight": 342.4240000000001,
"QED": 0.7148077364752757
} | C17H18N4O2S | ['[8*]CCCC', '[9*]n1nc([14*])ccc1=O', '[1*]C([6*])=O', '[5*]N([5*])C', '[14*]c1nc2ccccc2s1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[8*]CCCC', '[9*]n1nc([14*])ccc1=O', ['8', '9']]] |
CC(O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3F)cn(C)c(=O)c2[nH]1 | {
"ESOL (logS)": -8.512174000000003,
"LogP": 4.060900000000003,
"Molecular Weight": 474.4850000000001,
"QED": 0.4543304106032171
} | C23H20F2N2O5S | ['[8*]C(C)O', '[14*]c1cc2c([16*])cn(C)c(=O)c2[nH]1', '[16*]c1ccc(S(C)(=O)=O)cc1[16*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1F'] | [['[3*]O[3*]', '[16*]c1ccc(S(C)(=O)=O)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1F', ['3', '16']], ['[8*]C(C)O', '[14*]c1cc2c([16*])cn(C)c(=O)c2[nH]1', ['8', '14']], ['[14*]c1cc2c([16*])cn(C)c(=O)c2[nH]1', '[16*]c1ccc(S(C)(=O)=O)cc1[16*]', ['16', '16']]] |
Cn1ccc(NC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)n1 | {
"ESOL (logS)": -4.359261200000001,
"LogP": 2.0665999999999998,
"Molecular Weight": 333.43600000000015,
"QED": 0.9004940307745145
} | C17H27N5O2 | ['[14*]c1ccn(C)n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccn(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
O=C(Nc1ccc(CN2CCOC2=O)cc1)c1ccncc1 | {
"ESOL (logS)": -5.7535898,
"LogP": 2.2861000000000002,
"Molecular Weight": 297.31399999999996,
"QED": 0.9395112522617111
} | C16H15N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[10*]N1CCOC1=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[8*]C[8*]', '[10*]N1CCOC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.