smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCN1CCN(C(=O)C(C)Sc2nc(-c3ccccn3)n[nH]2)CC1 | {
"ESOL (logS)": -6.178234,
"LogP": 1.5113999999999994,
"Molecular Weight": 346.4600000000001,
"QED": 0.8271052811465036
} | C16H22N6OS | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', '[14*]c1ccccn1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']], ['[14*]c1n[nH]c([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
CC(C)CC(=O)Nc1ccc(F)c(C(=O)N(C)C)c1 | {
"ESOL (logS)": -5.835782200000001,
"LogP": 2.5121,
"Molecular Weight": 266.316,
"QED": 0.9099541922224733
} | C14H19FN2O2 | ['[1*]C(=O)CC(C)C', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C(=O)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']]] |
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1sccc1SCC(=O)OC | {
"ESOL (logS)": -10.870098200000001,
"LogP": 3.540300000000002,
"Molecular Weight": 451.56600000000014,
"QED": 0.2638679584846732
} | C21H25NO6S2 | ['[4*]CC=C', '[3*]O[3*]', '[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[3*]O[3*]', '[4*]CC', '[14*]c1sccc1[16*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[3*]OC'] | [['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[... |
NC(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -4.768609399999999,
"LogP": 2.1769,
"Molecular Weight": 258.25199999999995,
"QED": 0.8851742475729909
} | C14H11FN2O2 | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[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([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
CN(C)CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(F)cc2)cc1.Cl | {
"ESOL (logS)": -13.532491200000006,
"LogP": 5.919500000000007,
"Molecular Weight": 456.00100000000003,
"QED": 0.3850202830694951
} | C27H31ClFNO2 | ['[5*]N(C)C', '[4*]CC[4*]', '[3*]O[3*]', '[7*]=C(c1ccc([16*])cc1)c1ccc(F)cc1', '[7*]=C(CCCO)c1ccccc1', 'Cl'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=C(c1ccc([16*])cc1)c1ccc(F)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[7*]=C(c1ccc([16*])cc1)c1ccc(F)cc1', '[7*]=C(CCCO)c1ccccc1', ['7', '7']]] |
COC1CCCC1Nc1ncnc2sc(C)c(C)c12 | {
"ESOL (logS)": -5.454986800000001,
"LogP": 3.2875400000000017,
"Molecular Weight": 277.39300000000003,
"QED": 0.9349049291651818
} | C14H19N3OS | ['[3*]OC', '[15*]C1CCCC1[15*]', '[5*]N[5*]', '[14*]c1ncnc2sc(C)c(C)c12'] | [['[3*]OC', '[15*]C1CCCC1[15*]', ['3', '15']], ['[5*]N[5*]', '[14*]c1ncnc2sc(C)c(C)c12', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCC1[15*]', ['5', '15']]] |
COc1ccc([C@@H]2CCc3ccc(O)cc3O2)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | {
"ESOL (logS)": -5.7163882,
"LogP": 0.6457999999999995,
"Molecular Weight": 434.44100000000014,
"QED": 0.4590063283766592
} | C22H26O9 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[13*][C@@H]1CCc2ccc(O)cc2O1', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']], ['[13*][C@@H]1CCc2ccc(O)cc2O1', '[16*]c1ccc([... |
COC(=O)c1cnn2c1NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(O)c(O)c1 | {
"ESOL (logS)": -4.696674800000002,
"LogP": 2.7390000000000017,
"Molecular Weight": 383.4040000000001,
"QED": 0.5396095158231342
} | C20H21N3O5 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cnn2c1NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(O)c(O)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1cnn2c1NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(O)c(O)c1', ['6', '16']]] |
N#Cc1ccccc1NC(=O)CSc1nc(N)cc(N)n1 | {
"ESOL (logS)": -4.7855438,
"LogP": 1.2434800000000001,
"Molecular Weight": 300.347,
"QED": 0.5715404193852609
} | C13H12N6OS | ['[16*]c1ccccc1C#N', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(N)cc(N)n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(N)cc(N)n1', ['11', '14']]] |
CC(NC(=O)CNC(=O)COc1ccccc1)c1ccccc1 | {
"ESOL (logS)": -7.9238577999999995,
"LogP": 2.0589999999999993,
"Molecular Weight": 312.369,
"QED": 0.822143379088191
} | C18H20N2O3 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[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*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCOCC1C1CC1 | {
"ESOL (logS)": -5.4153346,
"LogP": 1.43342,
"Molecular Weight": 329.4000000000001,
"QED": 0.9052782531593714
} | C18H23N3O3 | ['[16*]c1c(C)[nH]c(=O)c(C#N)c1C', '[1*]C(=O)CC[8*]', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)[nH]c(=O)c(C#N)c1C', ['8', '16']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
Cc1cc(-c2n[nH]c3cc(NC(=O)NCc4nccn4C)ncc23)ccn1 | {
"ESOL (logS)": -5.954479000000001,
"LogP": 2.38352,
"Molecular Weight": 362.3970000000001,
"QED": 0.5157385159390911
} | C18H18N8O | ['[16*]c1ccnc(C)c1', '[14*]c1cc2[nH]nc([14*])c2cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nccn1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2[nH]nc([14*])c2cn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1nccn1C', ['8', '14']], ['[14*]c1cc2[nH]nc([14*])c2cn1', '[16*]c1ccnc(C)c1', ['14', '16']]] |
CC(C)(CNC(=O)NCCC(=O)NC1CCCCC1)c1ccncc1 | {
"ESOL (logS)": -8.345507,
"LogP": 2.4974,
"Molecular Weight": 346.475,
"QED": 0.7091954706976016
} | C19H30N4O2 | ['[4*]CC([8*])(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[15*]C1CCCCC1', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[4*]CC([8*])(C)C', '[16*]c1ccncc1', ['8', '16... |
COC[C@](C)(C#N)NS(=O)(=O)c1cccc(OC(F)(F)F)c1 | {
"ESOL (logS)": -7.1105768,
"LogP": 1.79218,
"Molecular Weight": 338.307,
"QED": 0.8542167925706589
} | C12H13F3N2O4S | ['[3*]OC', '[4*]C[C@]([4*])(C)C#N', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[3*]OC(F)(F)F'] | [['[3*]OC', '[4*]C[C@]([4*])(C)C#N', ['3', '4']], ['[3*]OC(F)(F)F', '[12*]S(=O)(=O)c1cccc([16*])c1', ['3', '16']], ['[4*]C[C@]([4*])(C)C#N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']]] |
CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc(Cn2ccnc2C)cc1 | {
"ESOL (logS)": -6.864103800000001,
"LogP": 3.151720000000002,
"Molecular Weight": 388.4710000000001,
"QED": 0.7466038725200537
} | C23H24N4O2 | ['[1*]C(C)=O', '[5*]N1Cc2ccccc2C[C@@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1ccnc1C'] | [['[1*]C(C)=O', '[5*]N1Cc2ccccc2C[C@@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1Cc2ccccc2C[C@@H]1[13*]', ['6', '13']], ['[8*]C[8*]', '[9*]n1ccnc1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCCN(CCCC)CCCOc1ccc(/C=C/c2nc3cc(C)ccc3o2)cc1 | {
"ESOL (logS)": -16.199665000000003,
"LogP": 6.977720000000008,
"Molecular Weight": 420.5970000000001,
"QED": 0.27966131640580366
} | C27H36N2O2 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCCC', '[4*]CCC[4*]', '[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1nc2cc(C)ccc2o1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1nc2cc(C)ccc2o1', ['7', '7']]] |
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 | {
"ESOL (logS)": -6.101137200000001,
"LogP": 1.1665999999999996,
"Molecular Weight": 358.4160000000002,
"QED": 0.7853412254935949
} | C15H22N2O6S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([16*])c([16... |
CCCCN(C)c1ccc(S(=O)(=O)N2CCCC2)cn1 | {
"ESOL (logS)": -7.1845408,
"LogP": 2.1024000000000003,
"Molecular Weight": 297.424,
"QED": 0.8066982359481982
} | C14H23N3O2S | ['[4*]CCCC', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([14*])nc1', '[5*]N1CCCC1'] | [['[4*]CCCC', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '12']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '14']]] |
CCCCCNC(=O)c1cccc2[nH]n(Cc3cccnc3)c(=O)c12 | {
"ESOL (logS)": -8.418675200000001,
"LogP": 2.6929000000000007,
"Molecular Weight": 338.4110000000001,
"QED": 0.6501063678363007
} | C19H22N4O2 | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1[nH]c2cccc([16*])c2c1=O', '[8*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1[nH]c2cccc([16*])c2c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1[nH]c2cccc([16*])c2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@... | {
"ESOL (logS)": -13.990366600000009,
"LogP": -3.6925999999999983,
"Molecular Weight": 1367.5330000000013,
"QED": 0.04263220005903155
} | C65H106O30 | ['[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', '[8*]CO', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[3*]O[3*]', '[1*]C([6*])=O', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C... | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3',... |
CC(C)(C)n1nc(Cc2cc(Cl)ccc2F)c2c(N)ncnc21 | {
"ESOL (logS)": -5.228031600000001,
"LogP": 3.546800000000001,
"Molecular Weight": 333.79800000000006,
"QED": 0.7782877240820287
} | C16H17ClFN5 | ['[8*]C(C)(C)C', '[9*]n1nc([14*])c2c(N)ncnc21', '[8*]C[8*]', '[16*]c1cc(Cl)ccc1F'] | [['[8*]C(C)(C)C', '[9*]n1nc([14*])c2c(N)ncnc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc([14*])c2c(N)ncnc21', ['8', '14']], ['[8*]C[8*]', '[16*]c1cc(Cl)ccc1F', ['8', '16']]] |
CN1CCN(C2C[C@@H](Oc3ccc(Cl)cc3)c3c(c4ccccc4n3CCCN3CCCCC3)C2=O)CC1 | {
"ESOL (logS)": -11.402534400000004,
"LogP": 5.493200000000005,
"Molecular Weight": 535.1320000000004,
"QED": 0.400539648027003
} | C31H39ClN4O2 | ['[5*]N1CCN(C)CC1', '[3*]O[C@@H]1CC([15*])C(=O)c2c1n([9*])c1ccccc21', '[16*]c1ccc(Cl)cc1', '[4*]CCC[8*]', '[5*]N1CCCCC1'] | [['[3*]O[C@@H]1CC([15*])C(=O)c2c1n([9*])c1ccccc21', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N1CCN(C)CC1', '[3*]O[C@@H]1CC([15*])C(=O)c2c1n([9*])c1ccccc21', ['5', '15']], ['[4*]CCC[8*]', '[3*]O[C@@H]1CC([15*])C(=O)c2c1n([9*])c1ccccc21', ['8', '9']]] |
COc1ccc(S(=O)(=O)Nc2cccc(N3CCOC3=O)c2)cc1 | {
"ESOL (logS)": -6.849094000000001,
"LogP": 2.4526000000000003,
"Molecular Weight": 348.3800000000001,
"QED": 0.897033365879146
} | C16H16N2O5S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[10*]N1CCOC1=O'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[10*]N1CCOC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
CCc1sc(N(C(=O)Cc2ccccc2)c2ccc(F)cc2)nc1-c1ccccc1 | {
"ESOL (logS)": -10.708400200000003,
"LogP": 6.419000000000005,
"Molecular Weight": 416.5210000000001,
"QED": 0.36335887749165585
} | C25H21FN2OS | ['[8*]CC', '[14*]c1nc([14*])c([14*])s1', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[16*]c1ccc(F)cc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[8*]CC', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nc([14*])c([14*])s1', '[16*]c1ccccc1... |
COC(=O)CCC(=O)NCc1ccc(C(=O)OC)cc1 | {
"ESOL (logS)": -6.272448399999999,
"LogP": 1.0425999999999993,
"Molecular Weight": 279.292,
"QED": 0.7868323249625948
} | C14H17NO5 | ['[3*]OC', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C(=O)CCC([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCn1c(=O)c2c3c(cnc2n(CCC)c1=O)C(=O)C1=C(C3=O)C2CCC1C2 | {
"ESOL (logS)": -6.342077600000001,
"LogP": 2.4837000000000007,
"Molecular Weight": 393.4430000000002,
"QED": 0.7958870216706952
} | C22H23N3O4 | ['[8*]CCC', '[9*]n1c(=O)c2c3c(cnc2n([9*])c1=O)C(=O)C1=C(C3=O)C2CCC1C2', '[8*]CCC'] | [['[8*]CCC', '[9*]n1c(=O)c2c3c(cnc2n([9*])c1=O)C(=O)C1=C(C3=O)C2CCC1C2', ['8', '9']], ['[8*]CCC', '[9*]n1c(=O)c2c3c(cnc2n([9*])c1=O)C(=O)C1=C(C3=O)C2CCC1C2', ['8', '9']]] |
N#C/C(=C\c1ccccn1)c1nc2cccnc2[nH]1 | {
"ESOL (logS)": -4.0457786,
"LogP": 2.4170799999999995,
"Molecular Weight": 247.261,
"QED": 0.7051807889293117
} | C14H9N5 | ['[7*]=C(C#N)c1nc2cccnc2[nH]1', '[7*]=Cc1ccccn1'] | [['[7*]=C(C#N)c1nc2cccnc2[nH]1', '[7*]=Cc1ccccn1', ['7', '7']]] |
Cc1ccc2nc(NC(=O)CSc3nnc(C)o3)sc2c1 | {
"ESOL (logS)": -6.165446000000001,
"LogP": 3.0269400000000006,
"Molecular Weight": 320.39900000000006,
"QED": 0.7442284799366582
} | C13H12N4O2S2 | ['[14*]c1nc2ccc(C)cc2s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc(C)o1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc2ccc(C)cc2s1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nnc(C)o1', ['11', '14']]] |
Cc1cc(CNC(=O)c2cccn2Cc2cccs2)on1 | {
"ESOL (logS)": -6.791821800000001,
"LogP": 2.824320000000001,
"Molecular Weight": 301.37100000000004,
"QED": 0.788032173143404
} | C15H15N3O2S | ['[14*]c1cc(C)no1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cccc1[14*]', '[8*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cccc1[14*]', ['6', '14']], ['[8*]C[8*]', '[9*]n1cccc1[14*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1cc(C)no1', ['8', '14']], ['[8*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
COc1ccc(CNC(=O)NCC2(O)CCOCC2)cc1 | {
"ESOL (logS)": -5.5555932,
"LogP": 1.0358999999999994,
"Molecular Weight": 294.351,
"QED": 0.7577531808652505
} | C15H22N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1(O)CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1(O)CCOCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc(O)c2onc(C3CCCC3)c2n1 | {
"ESOL (logS)": -9.654708600000003,
"LogP": 2.3453,
"Molecular Weight": 517.6080000000004,
"QED": 0.45705598311395756
} | C24H31N5O6S | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CCN([5*])CC1', '[4*]CCO', '[14*]c1nc(O)c2onc([14*])c2n1', '[15*]C1CCCC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[14*]c1nc(O)c2onc([14*])c2n1', '[15*]C1CCCC1', ['14', '15']], ['[14*]c1nc(O)c2onc([14*])... |
CCCc1nnc(NC(=O)NC(CC)c2cccs2)s1 | {
"ESOL (logS)": -8.152464600000002,
"LogP": 3.824900000000002,
"Molecular Weight": 310.44800000000004,
"QED": 0.8519238189808535
} | C13H18N4OS2 | ['[8*]CCC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])CC', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CCC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[4*]C([8*])CC', '[14*]c1cccs1', ['8', '14']]] |
CC1OC(OC2C(O)COC(OC3C(C)OC(OC4C(OC(=O)[C@]56CCC(C)(C)C[C@@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](OC9OC(CO)C(O)C(O)C9O)[C@@](C)(CO)[C@@H]8CC[C@@]7(C)[C@]5(C)CC6)OCC(O)C4O)C(O)C3OC3OCC(O)(CO)C3O)C2O)C(O)C(O)C1O | {
"ESOL (logS)": -13.326921800000006,
"LogP": -4.4696,
"Molecular Weight": 1339.479000000001,
"QED": 0.0417616196960939
} | C63H102O30 | ['[13*]C1OC(C)C(O)C(O)C1O', '[3*]O[3*]', '[13*]C1OCC(O)C([15*])C1O', '[3*]O[3*]', '[13*]C1OC(C)C([15*])C([15*])C1O', '[3*]O[3*]', '[13*]C1OCC(O)C(O)C1[15*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*][C@H]1[C@@H](O)C[C@]2(C)C3CC=C4[C@H]5CC(C)(C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@@]1([15*])C', '[3*]O[3*]', '[13*]C1OC... | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*]C1OC(C)C(O)C(O)C1O', ['3', '13']], ['[3*]O[3*]', '[13*]C1OCC(O)C([15*])C1O', ['3', '13']], ['[3*]O[3*]', '[13*]C1OC(C)C([15*])C([15*])C1O', ['3', '13']], ['[3*]O[3*]', '[13*]C1OCC(O)C(O)C1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*]C1OC([13*])C(O)C(O)C1O', ... |
CCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc(O)c1OC | {
"ESOL (logS)": -6.512370400000001,
"LogP": 2.2683,
"Molecular Weight": 312.7970000000001,
"QED": 0.8753254735935878
} | C15H21ClN2O3 | ['[4*]CC', '[5*]N1CCC[C@H]1[13*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)cc(O)c1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(Cl)cc(O)c1[16*]', ['3', '16']], ['[4*]CC', '[5*]N1CCC[C@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)cc(O)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCC[C@H]1[13*]', ['8', '13']]] |
CCC1c2cccn2CCN1C(=O)c1ccsc1 | {
"ESOL (logS)": -4.724965400000001,
"LogP": 3.1567000000000016,
"Molecular Weight": 260.36199999999997,
"QED": 0.8139493085249827
} | C14H16N2OS | ['[5*]N1CCn2cccc2C1CC', '[1*]C([6*])=O', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N1CCn2cccc2C1CC', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
CCc1nnc2n1CCN(CCCc1ccccc1)C2 | {
"ESOL (logS)": -6.394363,
"LogP": 2.2889,
"Molecular Weight": 270.38,
"QED": 0.8356845210742675
} | C16H22N4 | ['[8*]CC', '[5*]N1CCn2c([14*])nnc2C1', '[4*]CCC[8*]', '[16*]c1ccccc1'] | [['[4*]CCC[8*]', '[5*]N1CCn2c([14*])nnc2C1', ['4', '5']], ['[8*]CC', '[5*]N1CCn2c([14*])nnc2C1', ['8', '14']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)O)c2ccc(OC)cc2OC)cc1 | {
"ESOL (logS)": -11.731332400000003,
"LogP": 4.676200000000003,
"Molecular Weight": 432.47200000000015,
"QED": 0.39068839152880946
} | C26H24O6 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C(=[7*])C[8*]', '[16*]c1ccccc1', '[7*]=C(C(=O)O)c1ccc([16*])cc1[16*]', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[7*]=C(C(=O)O)c1ccc([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[7*]=C(C(=O)O)c1ccc([16*])cc1[16*]', ['3', '16']], ['[6*]C(=O)C(=[7*])C[8*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C(=[7*])C[8*]', '[7*]=C(C(=O)O)c1ccc([16*])cc1[16*]', ['7', '7']], [... |
Cc1ccc(C)c(OCC(=O)Nc2cc(Cl)ccc2C(N)=O)c1 | {
"ESOL (logS)": -7.209420600000001,
"LogP": 3.073240000000001,
"Molecular Weight": 332.7870000000001,
"QED": 0.8824209044398358
} | C17H17ClN2O3 | ['[16*]c1cc(C)ccc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[6*]C(N)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']]] |
CCC1CN(C(=O)CCc2nc(-c3ccc(C)cc3)no2)CCO1 | {
"ESOL (logS)": -6.8997426000000015,
"LogP": 2.6150200000000012,
"Molecular Weight": 329.40000000000015,
"QED": 0.8432630410137507
} | C18H23N3O3 | ['[8*]CC', '[5*]N1CCOC([13*])C1', '[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[8*]CC', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CC(C)C1=CC[C@H](CS(=O)(=O)c2nc3ccccc3s2)[C@@]12C=CC(=O)CC2 | {
"ESOL (logS)": -7.8436426000000035,
"LogP": 4.577800000000004,
"Molecular Weight": 401.55300000000017,
"QED": 0.7037154030749052
} | C21H23NO3S2 | ['[15*][C@H]1CC=C(C(C)C)[C@]12C=CC(=O)CC2', '[8*]CS(=O)(=O)c1nc2ccccc2s1'] | [['[8*]CS(=O)(=O)c1nc2ccccc2s1', '[15*][C@H]1CC=C(C(C)C)[C@]12C=CC(=O)CC2', ['8', '15']]] |
Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCN(C(=O)NCc2ccc(F)cc2)C4)cn1 | {
"ESOL (logS)": -6.463583400000001,
"LogP": 2.0120999999999993,
"Molecular Weight": 503.5420000000002,
"QED": 0.43315769537452725
} | C25H26FN9O2 | ['[16*]c1cnc(N)nc1', '[5*]N1CCc2nc3c([14*])nc([14*])cn3c2C1', '[5*]N1CCOCC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N1CCc2nc3c([14*])nc([14*])cn3c2C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[5*]N1CCc2nc3c([14*])nc([14*])cn3c2C1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[5*]N1CCc2nc3c([14*])nc([14*])cn3c2C1', '... |
CS(=O)(=O)c1cccc(S(=O)(=O)NCCc2ccccc2)c1 | {
"ESOL (logS)": -7.0695086,
"LogP": 1.6111,
"Molecular Weight": 339.43800000000005,
"QED": 0.8669331690959681
} | C15H17NO4S2 | ['[12*]S(=O)(=O)c1cccc(S(C)(=O)=O)c1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(S(C)(=O)=O)c1', ['5', '12']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1c(C(N)=O)nnn1Cc1cccc2ccccc12 | {
"ESOL (logS)": -4.5698444,
"LogP": 1.8869199999999995,
"Molecular Weight": 266.30400000000003,
"QED": 0.786271326209119
} | C15H14N4O | ['[9*]n1nnc([14*])c1C', '[6*]C(N)=O', '[8*]C[8*]', '[16*]c1cccc2ccccc12'] | [['[6*]C(N)=O', '[9*]n1nnc([14*])c1C', ['6', '14']], ['[8*]C[8*]', '[9*]n1nnc([14*])c1C', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | {
"ESOL (logS)": -8.184328400000002,
"LogP": 2.6377000000000006,
"Molecular Weight": 425.57700000000017,
"QED": 0.7464574640032804
} | C24H35N5O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]CCC[4*]', '[5*]N(C)C', '[1*]C([6*])=O', '[15*][C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@@H]1C[C@@H]2c3cccc4[n... |
O=C(N[C@H](CN1CCOCC1)c1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 | {
"ESOL (logS)": -9.094776200000002,
"LogP": 2.4161,
"Molecular Weight": 475.5860000000003,
"QED": 0.6655457111729979
} | C24H30FN3O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[C@@H]([4*])[8*]', '[5*]N1CCOCC1', '[16*]c1ccccc1', '[5*]N1CCC[C@@H]([15*])C1', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N1CCC[C@@H]([15*])C1', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC[C@@H]([15*])C1', ['6', '15']], ['[4*]C[C@@H]([4*])[8*]', '[16*]c1cc... |
CCc1nc(NC(=O)c2ccc3cc[nH]c3c2)sc1C | {
"ESOL (logS)": -5.860244000000001,
"LogP": 3.7475200000000015,
"Molecular Weight": 285.37200000000007,
"QED": 0.7697092657408875
} | C15H15N3OS | ['[8*]CC', '[14*]c1nc([14*])c(C)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1', ['6', '16']], ['[8*]CC', '[14*]c1nc([14*])c(C)s1', ['8', '14']]] |
Cc1nc(-c2cc(C)n(CC(=O)Nc3ncccc3C)c2C)cs1 | {
"ESOL (logS)": -6.9585598000000015,
"LogP": 3.878980000000003,
"Molecular Weight": 340.45200000000006,
"QED": 0.783918513963035
} | C18H20N4OS | ['[14*]c1csc(C)n1', '[9*]n1c(C)cc([16*])c1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1ncccc1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[14*]c1csc(C)n1', '[9*]n1c(C)cc([16*])c1C', ['14', '16']]] |
CCOCc1ccc(CC(=O)N2CCC3OC(C)CC3C2)cc1 | {
"ESOL (logS)": -7.068704800000001,
"LogP": 2.791500000000001,
"Molecular Weight": 317.42900000000003,
"QED": 0.8380665599878276
} | C19H27NO3 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N1CCC2OC(C)CC2C1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC2OC(C)CC2C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCS(=O)(=O)NCCCn1c(C(C)(C)C)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O | {
"ESOL (logS)": -9.7813032,
"LogP": 1.6448999999999996,
"Molecular Weight": 468.5510000000002,
"QED": 0.4798672836671907
} | C21H29FN4O5S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1c([14*])nc([14*])c(O)c1=O', '[8*]C(C)(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[1*]C([6*])=O', '[9*]n1c([14*])nc([14*])c(O)c1=O', ['6', '14']], ['[4*]CCC[8*]', '[9*]n1c([14*])nc([14*])c(O)c1=O', ['8', '9']], ['[8*]C(C)(C)C... |
C[C@@H]1[C@@H](C(=O)[O-])CC[NH+]1c1ccc(C(F)(F)F)cc1C#N | {
"ESOL (logS)": -3.0638582,
"LogP": 0.25177999999999995,
"Molecular Weight": 298.264,
"QED": 0.8508981375165505
} | C14H13F3N2O2 | ['[5*][NH+]1CC[C@H]([15*])[C@H]1C', '[6*]C(=O)[O-]', '[16*]c1ccc([16*])c(C#N)c1', '[8*]C(F)(F)F'] | [['[5*][NH+]1CC[C@H]([15*])[C@H]1C', '[16*]c1ccc([16*])c(C#N)c1', ['5', '16']], ['[6*]C(=O)[O-]', '[5*][NH+]1CC[C@H]([15*])[C@H]1C', ['6', '15']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c(C#N)c1', ['8', '16']]] |
CCCCCCCN(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | {
"ESOL (logS)": -11.327480800000007,
"LogP": 6.120600000000008,
"Molecular Weight": 416.6940000000003,
"QED": 0.46671177897357824
} | C27H48N2O | ['[4*]CCCCCCC', '[5*]N([5*])C', '[15*][C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C'] | [['[4*]CCCCCCC', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[15*][C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C', ['5', '15']]] |
CCn1c(SCC(N)=O)nnc1-c1cc(Cl)ccc1OC | {
"ESOL (logS)": -7.2329878,
"LogP": 2.2043999999999997,
"Molecular Weight": 326.8090000000001,
"QED": 0.8227526568413962
} | C13H15ClN4O2S | ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]CC(N)=O', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccc(Cl)cc1[16*]', ['14', '16']]] |
CC(C)(C)c1noc(CN(Cc2ccco2)C2CC2)n1 | {
"ESOL (logS)": -6.885743400000002,
"LogP": 3.1247000000000016,
"Molecular Weight": 275.35200000000003,
"QED": 0.8387706237850763
} | C15H21N3O2 | ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC(C)(C)C(=O)NCCNc1ncccc1C(F)(F)F | {
"ESOL (logS)": -5.9486642,
"LogP": 2.6746,
"Molecular Weight": 289.301,
"QED": 0.8379080409549712
} | C13H18F3N3O | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1ncccc1[16*]', ['8', '16']]] |
CNC(=O)C1CCCCN1C(=O)c1ccc(F)cc1F | {
"ESOL (logS)": -3.946662999999999,
"LogP": 1.7054999999999993,
"Molecular Weight": 282.28999999999996,
"QED": 0.8973656879165527
} | C14H16F2N2O2 | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']]] |
Cc1cccc(CNCc2coc(-c3cccc(F)c3)n2)c1 | {
"ESOL (logS)": -7.6830586000000025,
"LogP": 4.078920000000003,
"Molecular Weight": 296.345,
"QED": 0.7706952471653316
} | C18H17FN2O | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1coc([14*])n1', '[16*]c1cccc(F)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[14*]c1coc([14*])n1', '[16*]c1cccc(F)c1', ['14', '16']]] |
Cc1nnc(NNC(=O)C(C)C)cc1Cc1ccccc1Cl | {
"ESOL (logS)": -7.091451200000001,
"LogP": 3.1283200000000013,
"Molecular Weight": 318.808,
"QED": 0.8311790296232492
} | C16H19ClN4O | ['[16*]c1cc(NNC(=O)C(C)C)nnc1C', '[8*]C[8*]', '[16*]c1ccccc1Cl'] | [['[8*]C[8*]', '[16*]c1cc(NNC(=O)C(C)C)nnc1C', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
C[n+]1cc2c(cn3c4ccccc4ccc23)c2ccccc21.[I-] | {
"ESOL (logS)": -3.0908616,
"LogP": 1.2273999999999996,
"Molecular Weight": 410.25800000000004,
"QED": 0.26829807545027257
} | C20H15IN2 | ['C[n+]1cc2c(cn3c4ccccc4ccc23)c2ccccc21', '[I-]'] | [] |
COc1cccc(Nc2cc(C)nc(-c3ccncc3)n2)c1 | {
"ESOL (logS)": -6.484029000000001,
"LogP": 3.5992200000000016,
"Molecular Weight": 292.342,
"QED": 0.7958216433371096
} | C17H16N4O | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', '[16*]c1ccncc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1cc(C)nc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
CN(CCCc1ccccc1)S(=O)(=O)c1cccc(N)c1 | {
"ESOL (logS)": -7.492296,
"LogP": 2.5221,
"Molecular Weight": 304.415,
"QED": 0.8341131611826441
} | C16H20N2O2S | ['[5*]N([5*])C', '[4*]CCC[8*]', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1cccc(N)c1'] | [['[4*]CCC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cccc(N)c1', ['5', '12']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)Cn3cc(CCCCN)nn3)CC2)n1.Cl | {
"ESOL (logS)": -16.473004200000005,
"LogP": -0.553399999999993,
"Molecular Weight": 652.201,
"QED": 0.14634396444227893
} | C28H46ClN11O5 | ['[4*]CC#C', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N1CCOCC1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', '[8*]CCCCN', 'Cl'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N... |
Cc1nc(-c2ccc(F)cc2)sc1C(=O)NCCS(N)(=O)=O | {
"ESOL (logS)": -6.0109406,
"LogP": 1.2759199999999997,
"Molecular Weight": 343.4050000000001,
"QED": 0.8533623268728714
} | C13H14FN3O3S2 | ['[14*]c1nc(C)c([14*])s1', '[16*]c1ccc(F)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCS(N)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCS(N)(=O)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[14*]c1nc(C)c([14*])s1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1ccc(Cl)cc1NC(=O)Cn1c(C)nc2onc(C)c2c1=O | {
"ESOL (logS)": -5.387170600000001,
"LogP": 2.6018600000000003,
"Molecular Weight": 346.7740000000001,
"QED": 0.7868450277534516
} | C16H15ClN4O3 | ['[16*]c1cc(Cl)ccc1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(C)nc2onc(C)c2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)nc2onc(C)c2c1=O', ['8', '9']]] |
COC(=O)CC1(NC(=O)NCC(C)C)CCCCC1 | {
"ESOL (logS)": -6.2771006,
"LogP": 2.2075999999999993,
"Molecular Weight": 270.373,
"QED": 0.7526076427721288
} | C14H26N2O3 | ['[3*]OC', '[1*]C(=O)C[8*]', '[15*]C1([15*])CCCCC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[15*]C1([15*])CCCCC1', ['8', '15']]] |
COc1ccc(C(=O)N[C@H](C(=O)OCc2cc(=O)oc3cc(C)ccc23)C(C)C)cc1 | {
"ESOL (logS)": -9.456409600000002,
"LogP": 3.607820000000003,
"Molecular Weight": 423.46500000000015,
"QED": 0.4608341623734166
} | C24H25NO6 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cc(=O)oc2cc(C)ccc12'] | [['[1*]C(=O)[C@@H]([4*])C(C)C', '[3*]O[3*]', ['1', '3']], ['[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']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[... |
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O | {
"ESOL (logS)": -17.857179300000002,
"LogP": -1.9558299999999988,
"Molecular Weight": 691.831,
"QED": 0.03606387598260254
} | C32H53N9O8 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[4*][C@@H](CC(C)C)C(=O)O'] | [['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[... |
O=C(c1ccc(Cl)c(Cl)c1)c1nccc2ccccc12 | {
"ESOL (logS)": -6.068130000000002,
"LogP": 4.772600000000003,
"Molecular Weight": 302.16,
"QED": 0.6380406893851965
} | C16H9Cl2NO | ['[6*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1', '[14*]c1nccc2ccccc12'] | [['[6*]C([6*])=O', '[14*]c1nccc2ccccc12', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1', ['6', '16']]] |
CNC(=O)CNC(=O)NC(C)Cc1c(F)cccc1F | {
"ESOL (logS)": -5.5716528,
"LogP": 0.941,
"Molecular Weight": 285.294,
"QED": 0.7533209021449099
} | C13H17F2N3O2 | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C[8*]', '[16*]c1c(F)cccc1F'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
Cc1cc(NC(=O)c2cccc(S(=O)(=O)NC(C)C)c2)ccc1F | {
"ESOL (logS)": -7.318638600000002,
"LogP": 3.073120000000002,
"Molecular Weight": 350.4150000000001,
"QED": 0.8700867824639603
} | C17H19FN2O3S | ['[16*]c1ccc(F)c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(F)c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
COC(=O)c1ccsc1N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3 | {
"ESOL (logS)": -6.717127000000004,
"LogP": 4.049200000000003,
"Molecular Weight": 435.5050000000003,
"QED": 0.49344444056966025
} | C23H21N3O4S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccsc1N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccsc1N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3', ['6', '16']]] |
COc1ccccc1Cn1c(C)c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O.O=C(O)C(F)(F)F | {
"ESOL (logS)": -10.826240200000004,
"LogP": 4.514720000000002,
"Molecular Weight": 573.5430000000003,
"QED": 0.3144249681911075
} | C29H27F4N3O5 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', '[16*]c1ccccc1F', '[8*]C[C@@H]([8*])N', '[16*]c1ccccc1', 'O=C(O)C(F)(F)F'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]C[8*]', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[C@@H]([8*])N', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C[C@@H]([8*])N', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c(C)c([16*])c(=O)n([9... |
CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccn3)ccc21 | {
"ESOL (logS)": -7.5023040000000005,
"LogP": 1.0310999999999995,
"Molecular Weight": 391.4050000000001,
"QED": 0.5972478236931401
} | C17H17N3O6S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2cc(S([12*])(=O)=O)ccc21', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(=O)oc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2cc(S([12*])(=O)=O)ccc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
COc1ccccc1CC1Oc2ccc(N)cc2N(CCO)C1=O | {
"ESOL (logS)": -6.1259136000000005,
"LogP": 1.6063999999999998,
"Molecular Weight": 328.3680000000001,
"QED": 0.8146204711992974
} | C18H20N2O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[13*]C1Oc2ccc(N)cc2N(CCO)C1=O'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]C[8*]', '[13*]C1Oc2ccc(N)cc2N(CCO)C1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CON(C)C(=O)[C@H]1CC2=C(CCCC2(C)C)C[C@@H]1c1ccccc1 | {
"ESOL (logS)": -6.923522600000003,
"LogP": 4.706700000000005,
"Molecular Weight": 327.46799999999996,
"QED": 0.5943606146459558
} | C21H29NO2 | ['[6*]C(=O)N(C)OC', '[15*][C@H]1CC2=C(C[C@@H]1[15*])C(C)(C)CCC2', '[16*]c1ccccc1'] | [['[6*]C(=O)N(C)OC', '[15*][C@H]1CC2=C(C[C@@H]1[15*])C(C)(C)CCC2', ['6', '15']], ['[15*][C@H]1CC2=C(C[C@@H]1[15*])C(C)(C)CCC2', '[16*]c1ccccc1', ['15', '16']]] |
CCc1c(C(=O)Nc2c(C)noc2C)nnn1-c1cccc(Cl)c1 | {
"ESOL (logS)": -6.586249200000001,
"LogP": 3.3402400000000014,
"Molecular Weight": 345.78999999999996,
"QED": 0.783307454545785
} | C16H16ClN5O2 | ['[8*]CC', '[9*]n1nnc([14*])c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(C)noc1C', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)noc1C', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
O=C(CSc1cn(CCNC(=O)c2ccccc2)c2ccccc12)NCc1ccco1 | {
"ESOL (logS)": -11.291768600000003,
"LogP": 4.0728000000000035,
"Molecular Weight": 433.5330000000002,
"QED": 0.39025042127921156
} | C24H23N3O3S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1cc([16*])c2ccccc21', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9'... |
CCCCCC(N)Cc1ccc(OC)c(OCCc2ccccc2)c1 | {
"ESOL (logS)": -12.836353000000003,
"LogP": 4.766800000000004,
"Molecular Weight": 341.495,
"QED": 0.598968160671966
} | C22H31NO2 | ['[8*]CC(N)CCCCC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CC(N)CCCCC', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCS(=O)(=O)NCCCNc1ccc(Br)c(C)n1 | {
"ESOL (logS)": -7.9018876,
"LogP": 1.8938199999999994,
"Molecular Weight": 336.25500000000005,
"QED": 0.7462651885854829
} | C11H18BrN3O2S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[14*]c1ccc(Br)c(C)n1'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccc(Br)c(C)n1', ['5', '14']]] |
COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3cc(F)c4c(c3)OC(c3cccc(OC)c3)n3c-4cc4cc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc43)[nH]2)C[C@H]2C[C@H]21)C(C)C | {
"ESOL (logS)": -18.849367600000004,
"LogP": 8.260500000000008,
"Molecular Weight": 954.0729999999998,
"QED": 0.09267294309080017
} | C52H56FN9O8 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1[C@H]([13*])C[C@H]2C[C@H]21', '[14*]c1cnc([14*])[nH]1', '[16*]c1cccc(C2Oc3cc([16*])cc(F)c3-c3cc4cc([16*])ccc4n32)c1', '[3*]OC', '[14*]c1cnc([14*])[nH]1', '[5*]N1[C@H]([13*])C[C@H]2C[C@H]21', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([... | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1[C@H]([13*])C[C@H]2C[C@H]21', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1[C@H]([13*])C[C@H]2C[C@H]21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ... |
COc1ccc(C2(C(=O)N3CC4CC=CCC4C3)CC2)cc1 | {
"ESOL (logS)": -5.7572496000000015,
"LogP": 3.1514000000000015,
"Molecular Weight": 297.398,
"QED": 0.8021574568579227
} | C19H23NO2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[15*]C1([15*])CC1', '[1*]C([6*])=O', '[5*]N1CC2CC=CCC2C1'] | [['[1*]C([6*])=O', '[5*]N1CC2CC=CCC2C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
COc1ccc(-c2cc(-c3nnc(COC(=O)CC4CC5CCC4C5)o3)c3ccccc3n2)cc1OC | {
"ESOL (logS)": -12.007570400000004,
"LogP": 5.838500000000006,
"Molecular Weight": 499.5670000000003,
"QED": 0.27910103225010635
} | C29H29N3O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1cc([16*])c2ccccc2n1', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[15*]C1CC2CCC1C2', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[1*]C(=O)C[8*]', '[15*]C1CC2CCC1C2', ['8', '15']], ['[14*]c1cc([16*])... |
CC(O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)C(F)(F)F | {
"ESOL (logS)": -3.6570052000000004,
"LogP": 1.8453000000000002,
"Molecular Weight": 383.30100000000004,
"QED": 0.5809640807414699
} | C17H13F4N3O3 | ['[14*]c1cn2c(n1)-c1cc(C#CC(C)(O)C(F)(F)F)c(F)cc1OCC2', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[14*]c1cn2c(n1)-c1cc(C#CC(C)(O)C(F)(F)F)c(F)cc1OCC2', ['6', '14']]] |
Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(N2CCCCC2)n1 | {
"ESOL (logS)": -7.685816000000003,
"LogP": 3.829720000000002,
"Molecular Weight": 343.4020000000002,
"QED": 0.8636511893081248
} | C19H22FN3O2 | ['[16*]c1ccc(F)cc1C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])cc([14*])n1', '[6*]C(=O)O', '[5*]N1CCCCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCC1', '[14*]c1cc([16*])cc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1C', ['5', '16']], ['[6*]C(=O)O', '[14*]c1cc([16*])cc([14*])n1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])cc([14*])n1', ['8', '14']]] |
CC(C)n1cc(S(=O)(=O)NCc2cccnc2)cn1 | {
"ESOL (logS)": -5.7248136,
"LogP": 1.3375,
"Molecular Weight": 280.353,
"QED": 0.8962353427468712
} | C12H16N4O2S | ['[8*]C(C)C', '[9*]n1cc(S([12*])(=O)=O)cn1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc(S([12*])(=O)=O)cn1', ['5', '12']], ['[8*]C(C)C', '[9*]n1cc(S([12*])(=O)=O)cn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
COCCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 | {
"ESOL (logS)": -11.374280200000005,
"LogP": 4.860200000000005,
"Molecular Weight": 475.5410000000002,
"QED": 0.26275438338348933
} | C28H29NO6 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[10*]N1C(=O)C(=O)C([15*])C1[13*]', '[6*]C(=O)C(C)(C)C', '[16*]c1ccc([16*])cc1', '[14*]c1ccco1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[6*]C(=O)C(C)(C)C', '[10*]N1C(=O)C(=O)C([15*])C1[13*]', ['6', '15']], ['[10*]N1C(=O)C(=O)C([15*])C1[13*]', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[10*]N1C(=O)C(=O)C([15*])C1[13*]', '[16*... |
C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3oc(=O)[nH]c(=O)c3c2)CCN1c1ccc(C(F)(F)F)cn1 | {
"ESOL (logS)": -7.109431800000003,
"LogP": 2.9959000000000016,
"Molecular Weight": 486.45400000000024,
"QED": 0.4562766149827013
} | C23H21F3N6O3 | ['[5*]N1CCN([5*])[C@H](C)C1', '[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccc2oc(=O)[nH]c(=O)c2c1', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N1CCN([5*])[C@H](C)C1', ['4', '5']], ['[5*]N1CCN([5*])[C@H](C)C1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccc2oc(=O)[nH]c(=O)c2c1', ['14', '16']]] |
Cc1noc(C)c1-c1ccc2c(NC(=O)C3CC3)n[nH]c2c1 | {
"ESOL (logS)": -5.5066872,
"LogP": 3.1832400000000005,
"Molecular Weight": 296.33,
"QED": 0.7771331074302269
} | C16H16N4O2 | ['[16*]c1c(C)noc1C', '[14*]c1n[nH]c2cc([16*])ccc12', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c2cc([16*])ccc12', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[16*]c1c(C)noc1C', '[14*]c1n[nH]c2cc([16*])ccc12', ['16', '16']]] |
Oc1cc(Br)c(CCc2cc(O)c(O)cc2Br)cc1O | {
"ESOL (logS)": -6.4432308,
"LogP": 3.8192000000000017,
"Molecular Weight": 404.05400000000003,
"QED": 0.5870076382962677
} | C14H12Br2O4 | ['[16*]c1cc(O)c(O)cc1Br', '[8*]CC[8*]', '[16*]c1cc(O)c(O)cc1Br'] | [['[8*]CC[8*]', '[16*]c1cc(O)c(O)cc1Br', ['8', '16']], ['[8*]CC[8*]', '[16*]c1cc(O)c(O)cc1Br', ['8', '16']]] |
CCc1[nH]c(=O)[nH]c1C(C)S(=O)(=O)c1ccc(C)cc1 | {
"ESOL (logS)": -5.6236248,
"LogP": 2.10872,
"Molecular Weight": 294.376,
"QED": 0.9055997355445213
} | C14H18N2O3S | ['[8*]CC', '[14*]c1[nH]c(=O)[nH]c1[14*]', '[8*]C(C)S(=O)(=O)c1ccc(C)cc1'] | [['[8*]CC', '[14*]c1[nH]c(=O)[nH]c1[14*]', ['8', '14']], ['[8*]C(C)S(=O)(=O)c1ccc(C)cc1', '[14*]c1[nH]c(=O)[nH]c1[14*]', ['8', '14']]] |
CC1CC1CNC(=O)NCCS(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -6.679395399999999,
"LogP": 1.4154999999999995,
"Molecular Weight": 296.392,
"QED": 0.8332977518024606
} | C14H20N2O3S | ['[15*]C1CC1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCS(=O)(=O)c1ccccc1'] | [['[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*]CCS(=O)(=O)c1ccccc1', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1C', ['8', '15']]] |
O=C(Nc1nccs1)c1ccc(NC(=O)c2cnccn2)cc1 | {
"ESOL (logS)": -5.8249396,
"LogP": 2.4377000000000004,
"Molecular Weight": 325.353,
"QED": 0.7676920498114737
} | C15H11N5O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1ccc(OC)c([C@H]2CCCN2C(=O)NCc2ccc(Cl)nc2)c1 | {
"ESOL (logS)": -7.933614200000002,
"LogP": 3.7989000000000024,
"Molecular Weight": 375.85600000000005,
"QED": 0.8072003933832501
} | C19H22ClN3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N1CCC[C@@H]1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)nc1'] | [['[1*]C([1*])=O', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)nc1', ['8', '16']], ['[5*]N1CCC[C@@H]1... |
O=C(NCc1cccc(O)c1)c1c(O)cccc1Cl | {
"ESOL (logS)": -5.074939400000001,
"LogP": 2.6812000000000014,
"Molecular Weight": 277.707,
"QED": 0.8077703654394272
} | C14H12ClNO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(O)c1', '[16*]c1c(O)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(O)cccc1Cl', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(O)c1', ['8', '16']]] |
COc1ccc2c(c1)CCC[C@@H]2CC(=O)N1CCN([C@H](C#N)C(C)C)CC1 | {
"ESOL (logS)": -7.581431200000001,
"LogP": 3.197580000000001,
"Molecular Weight": 369.50900000000007,
"QED": 0.7997378638910962
} | C22H31N3O2 | ['[3*]OC', '[1*]C(=O)C[C@H]1CCCc2cc([16*])ccc21', '[5*]N1CCN([5*])CC1', '[4*][C@H](C#N)C(C)C'] | [['[1*]C(=O)C[C@H]1CCCc2cc([16*])ccc21', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[C@H]1CCCc2cc([16*])ccc21', ['3', '16']], ['[4*][C@H](C#N)C(C)C', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cccc(Cl)c2)CC1 | {
"ESOL (logS)": -14.789310000000006,
"LogP": 5.224600000000006,
"Molecular Weight": 631.2600000000002,
"QED": 0.28836824537556366
} | C32H39ClN2O5S2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1', '[5*]N1CCC([15*])CC1', '[4*]CCC([8*])[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC([8*])[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N([5*])[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['8', '16']], ['[4*]CCC([8*])[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1... |
CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CCN | {
"ESOL (logS)": -10.447711600000003,
"LogP": 2.2327000000000026,
"Molecular Weight": 505.6630000000003,
"QED": 0.41519562722605285
} | C29H39N5O3 | ['[1*]C(=O)[C@@H](N)CC', '[5*]N[5*]', '[13*][C@@H]1CC[C@@H]2CC[C@H]([15*])[C@H]([15*])C(=O)N21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[8*]CCN'] | [['[1*]C(=O)[C@@H](N)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1CC[C@@H]2CC[C@H]([15*])[C@H]([15*])C(=O)N21', ['5', '15']], ['[1*]C([6*])=O', '[13*][C@@H]1CC[C@@H]2CC[C@H]([15*])[C@H]([15*])C(=O)N21', ['6', '13']], ... |
O=C(O)c1ccc(-n2cc(-c3ccccc3NCC3CCCCC3)nn2)cc1 | {
"ESOL (logS)": -9.065613000000003,
"LogP": 4.624700000000003,
"Molecular Weight": 376.4600000000002,
"QED": 0.655827594623471
} | C22H24N4O2 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[9*]n1cc([14*])nn1', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
COc1ccc(NC(=O)c2cnc(N(C)C3CCCCC3)nc2N)cc1 | {
"ESOL (logS)": -7.161558400000001,
"LogP": 3.0886000000000005,
"Molecular Weight": 355.4420000000002,
"QED": 0.8559499583156756
} | C19H25N5O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', '[5*]N([5*])C', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N([5*])C', '[14*]c1ncc([16*])c(N)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']]] |
Cc1cc(C)cc(OCCN(C)C(=O)NC2CC2)c1 | {
"ESOL (logS)": -6.534793800000001,
"LogP": 2.486040000000001,
"Molecular Weight": 262.35299999999995,
"QED": 0.8854458275578405
} | C15H22N2O2 | ['[16*]c1cc(C)cc(C)c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
CC(C)N(C(=O)C1CN(C(=O)c2cnccn2)C1)C1CCCCC1 | {
"ESOL (logS)": -5.9192074,
"LogP": 2.1182999999999987,
"Molecular Weight": 330.4320000000002,
"QED": 0.8479741919947693
} | C18H26N4O2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[14*]c1cnccn1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.