smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCc1nc(NC(=O)NCc2c(F)cccc2Cl)nn1C | {
"ESOL (logS)": -5.9066086,
"LogP": 2.4917000000000007,
"Molecular Weight": 311.748,
"QED": 0.9109448348906704
} | C13H15ClFN5O | ['[8*]CC', '[14*]c1nc([14*])n(C)n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c(F)cccc1Cl'] | [['[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*]c1nc([14*])n(C)n1', ['5', '14']], ['[8*]CC', '[14*]c1nc([14*])n(C)n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']]] |
Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1 | {
"ESOL (logS)": -7.186256200000002,
"LogP": 2.710820000000001,
"Molecular Weight": 408.45800000000025,
"QED": 0.6700364833304305
} | C22H24N4O4 | ['[14*]c1cc(=O)n2cc(C)cc([16*])c2n1', '[4*]C([8*])C', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[6*]C(=O)O', '[5*]N1CCOCC1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1cc(=O)n2cc(C)cc([16*])c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C([8*])C', '[14*]c1cc(=O)n2cc(C)cc([16*])c2n1', ['8', '16']]] |
COc1ccccc1[C@H](c1nnnn1C(C)(C)C)N1CCN(c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -7.907110800000003,
"LogP": 3.4874000000000027,
"Molecular Weight": 424.5240000000002,
"QED": 0.6250072374114961
} | C23H29FN6O | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C([8*])[8*]', '[9*]n1nnnc1[14*]', '[8*]C(C)(C)C', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[8*]C(C)(C)C', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C([8*])[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1cccc(CN2CCN(C(S)=NCc3ccc(Cl)cc3)CC2)c1 | {
"ESOL (logS)": -8.183588400000001,
"LogP": 3.952200000000003,
"Molecular Weight": 389.9520000000001,
"QED": 0.47641997440735534
} | C20H24ClN3OS | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCN(C(S)=NC[8*])CC1', '[16*]c1ccc(Cl)cc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN(C(S)=NC[8*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[5*]N1CCN(C(S)=NC[8*])CC1', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(C)NC(=O)N1CCN(CCn2cccn2)c2ncccc2C1 | {
"ESOL (logS)": -5.522733000000001,
"LogP": 1.718299999999999,
"Molecular Weight": 328.4200000000001,
"QED": 0.927916649863188
} | C17H24N6O | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])c2ncccc2C1', '[4*]CC[8*]', '[9*]n1cccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])c2ncccc2C1', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCN([5*])c2ncccc2C1', ['4', '5']], ['[4*]CC[8*]', '[9*]n1cccn1', ['8', '9']]] |
N=C(NOC(=O)COc1ccccc1Cl)c1ccccn1 | {
"ESOL (logS)": -5.6113873000000005,
"LogP": 2.18717,
"Molecular Weight": 305.721,
"QED": 0.5136870290434091
} | C14H12ClN3O3 | ['[3*]ONC(=N)c1ccccn1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[3*]ONC(=N)c1ccccn1', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']]] |
C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C | {
"ESOL (logS)": -14.222958600000005,
"LogP": 5.627400000000006,
"Molecular Weight": 477.6930000000003,
"QED": 0.39325713488153474
} | C30H43N3O2 | ['[4*]CC=C', '[5*]N1C[C@H](C)N([5*])C[C@H]1C', '[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCCC', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC=C', '[5*]N1C[C@H](C)N([5*])C[C@H]1C', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N1C[C@H](C)N([5*])C[C@H]1C', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*... |
O=C(CSC(=S)N[C@H]1CCOC1=O)Nc1ccc(O)cc1 | {
"ESOL (logS)": -5.0196308,
"LogP": 1.2539,
"Molecular Weight": 326.399,
"QED": 0.43594274288734386
} | C13H14N2O4S2 | ['[1*]C(=O)C[4*]', '[5*]NC(=S)S[11*]', '[15*][C@H]1CCOC1=O', '[5*]N[5*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]NC(=S)S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(O)cc1', ['5', '16']], ['[5*]NC(=S)S[11*]', '[15*][C@H]1CCOC1=O', ['5', '15']]] |
CCn1cnc2c(Nc3cccc(C#N)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21 | {
"ESOL (logS)": -7.128368000000002,
"LogP": 3.1432800000000007,
"Molecular Weight": 376.46800000000025,
"QED": 0.6258737491196229
} | C20H24N8 | ['[8*]CC', '[9*]n1cnc2c([14*])nc([14*])nc21', '[5*]N[5*]', '[16*]c1cccc(C#N)c1', '[5*]N[5*]', '[15*][C@H]1CC[C@H](N)CC1'] | [['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H](N)CC1', ['5', '15']], ['[8*]CC', '[9*]n1cnc2c([14*])nc([14*])nc21', ['8', '9']]] |
C[C@H](OC1=C[C@H]2[NH+]=c3ccccc3=C2C=C1)C(=O)Nc1ccc(N2CCOCC2)cc1 | {
"ESOL (logS)": -5.886200200000003,
"LogP": 0.2538000000000016,
"Molecular Weight": 416.50100000000026,
"QED": 0.7338758479655815
} | C25H26N3O3+ | ['[1*]C(=O)[C@@H]([4*])C', '[3*]OC1=C[C@H]2[NH+]=c3ccccc3=C2C=C1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC1=C[C@H]2[NH+]=c3ccccc3=C2C=C1', '[1*]C(=O)[C@@H]([4*])C', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
O=C(NCCCn1nccc1C1CC1)c1ccno1 | {
"ESOL (logS)": -6.486059399999999,
"LogP": 1.5685999999999996,
"Molecular Weight": 260.297,
"QED": 0.8000259173647649
} | C13H16N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1nccc1[14*]', '[15*]C1CC1', '[14*]c1ccno1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccno1', ['6', '14']], ['[4*]CCC[8*]', '[9*]n1nccc1[14*]', ['8', '9']], ['[9*]n1nccc1[14*]', '[15*]C1CC1', ['14', '15']]] |
C=CCNC(=O)NCCc1nc2ccccc2s1 | {
"ESOL (logS)": -6.294490000000001,
"LogP": 2.3240000000000007,
"Molecular Weight": 261.35,
"QED": 0.811574852034647
} | C13H15N3OS | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
CC1(C)CC(NC(=O)C(C)(C)O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1 | {
"ESOL (logS)": -9.952120200000005,
"LogP": 6.865100000000005,
"Molecular Weight": 519.8560000000002,
"QED": 0.3946598080371373
} | C26H25Cl3N2O3 | ['[5*]NC1CC(C)(C)Oc2nc([14*])c([16*])cc21', '[1*]C(=O)C(C)(C)O', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C(=O)C(C)(C)O', '[5*]NC1CC(C)(C)Oc2nc([14*])c([16*])cc21', ['1', '5']], ['[5*]NC1CC(C)(C)Oc2nc([14*])c([16*])cc21', '[16*]c1ccc(Cl)cc1Cl', ['14', '16']], ['[5*]NC1CC(C)(C)Oc2nc([14*])c([16*])cc21', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
CCOCCCN=C(S)N1CCN(Cc2ccc3c(c2)OCO3)CC1 | {
"ESOL (logS)": -8.3046328,
"LogP": 2.2453000000000003,
"Molecular Weight": 365.4990000000002,
"QED": 0.34754327011710345
} | C18H27N3O3S | ['[4*]CC', '[3*]O[3*]', '[4*]CCCN=C(S)N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCCN=C(S)N1CCN([5*])CC1', ['3', '4']], ['[4*]C[8*]', '[4*]CCCN=C(S)N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)C(CC(=O)NCCCOC)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 | {
"ESOL (logS)": -11.142989200000002,
"LogP": 2.417600000000001,
"Molecular Weight": 577.7260000000001,
"QED": 0.44456832949811453
} | C32H43N5O5 | ['[8*]CC', '[13*][C@]12c3[nH]c4ccccc4c3CCN1C(=O)C([15*])C[C@@H]2[15*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]OC', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@]12c3[nH]c4ccccc4c3CCN1C(=O)C([15*])C[C@@H]2[15*]', ['6', '1... |
CC(NC(N)=O)C(=O)NCc1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -5.1317854,
"LogP": 1.3784000000000007,
"Molecular Weight": 289.257,
"QED": 0.7820082660188897
} | C12H14F3N3O2 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(N)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCc1cccc(CC)c1NC(=O)CSc1ccccn1 | {
"ESOL (logS)": -8.359083400000001,
"LogP": 3.9372000000000025,
"Molecular Weight": 300.42699999999996,
"QED": 0.8217003426879744
} | C17H20N2OS | ['[8*]CC', '[16*]c1cccc([16*])c1[16*]', '[8*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', ['5', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
O=C1[C@@H](Cl)[C@@H](c2cc(/N=N/c3cccc([N+](=O)[O-])c3)ccc2O)N1c1ccccc1 | {
"ESOL (logS)": -9.108526600000005,
"LogP": 5.411100000000005,
"Molecular Weight": 422.8280000000001,
"QED": 0.19470820560510158
} | C21H15ClN4O4 | ['[10*]N1C(=O)[C@@H](Cl)[C@H]1[13*]', '[16*]c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1O', '[16*]c1ccccc1'] | [['[10*]N1C(=O)[C@@H](Cl)[C@H]1[13*]', '[16*]c1ccccc1', ['10', '16']], ['[10*]N1C(=O)[C@@H](Cl)[C@H]1[13*]', '[16*]c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1O', ['13', '16']]] |
CC(NC(=O)Cc1ccc(NP(=O)(OCc2ccc([N+](=O)[O-])o2)N(C)CCCCCl)cc1)c1ccc(OCC2CCCCC2)c(C(N)=O)c1 | {
"ESOL (logS)": -22.259344600000002,
"LogP": 7.353300000000007,
"Molecular Weight": 718.1879999999998,
"QED": 0.03730091743434843
} | C34H45ClN5O8P | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[3*]OP(=O)(Nc1ccc([16*])cc1)N(C)CCCCCl', '[4*]C[8*]', '[14*]c1ccc([N+](=O)[O-])o1', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCCCC1', '[6*]C(N)=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)(Nc1ccc([16*])cc1)N(C)CCCCCl', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[... |
CC(C)Cc1ccc(C(C)C(=O)Nc2ccc3c(c2)COC3=O)cc1 | {
"ESOL (logS)": -8.075548800000004,
"LogP": 4.297700000000003,
"Molecular Weight": 337.4190000000001,
"QED": 0.8278112476636997
} | C21H23NO3 | ['[8*]CC(C)C', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C([8*])C', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2=O'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2=O', ['5', '16']], ['[8*]CC(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCC(=O)Oc1ccc(C(=O)Nc2ccc(O)cc2C)cc1OC | {
"ESOL (logS)": -7.184442000000002,
"LogP": 3.2769200000000014,
"Molecular Weight": 329.3520000000001,
"QED": 0.49943798284777974
} | C18H19NO5 | ['[1*]C(=O)CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(O)cc1C', '[3*]OC'] | [['[1*]C(=O)CC', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(O)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
Cn1nnnc1SCCNc1ccc(Br)cc1 | {
"ESOL (logS)": -6.397498400000001,
"LogP": 2.1768,
"Molecular Weight": 314.212,
"QED": 0.6770362349512046
} | C10H12BrN5S | ['[14*]c1nnnn1C', '[11*]S[11*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnnn1C', ['11', '14']]] |
Cc1n[nH]cc1CN(CCc1cccc(F)c1)C1CC1 | {
"ESOL (logS)": -7.707322600000001,
"LogP": 3.0643200000000013,
"Molecular Weight": 273.3550000000001,
"QED": 0.8768747652277955
} | C16H20FN3 | ['[16*]c1c[nH]nc1C', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1cccc(F)c1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1c[nH]nc1C', ['8', '16']], ['[4*]CC[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
COc1ccc2nc(SCCCCC(=O)N(C)C)[nH]c2c1 | {
"ESOL (logS)": -8.4369208,
"LogP": 2.9221000000000004,
"Molecular Weight": 307.419,
"QED": 0.6309876555773101
} | C15H21N3O2S | ['[3*]OC', '[14*]c1nc2ccc([16*])cc2[nH]1', '[11*]S[11*]', '[1*]C(=O)CCCC[4*]', '[5*]N(C)C'] | [['[1*]C(=O)CCCC[4*]', '[5*]N(C)C', ['1', '5']], ['[3*]OC', '[14*]c1nc2ccc([16*])cc2[nH]1', ['3', '16']], ['[1*]C(=O)CCCC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2ccc([16*])cc2[nH]1', ['11', '14']]] |
CN(Cc1ccccc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1 | {
"ESOL (logS)": -10.772700800000003,
"LogP": 4.496300000000005,
"Molecular Weight": 415.48900000000015,
"QED": 0.42958055229338743
} | C26H25NO4 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1', '[8*]CO'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc... |
CC(C)C(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 | {
"ESOL (logS)": -10.819837200000002,
"LogP": 3.2035800000000014,
"Molecular Weight": 575.7390000000001,
"QED": 0.4051126570240802
} | C30H37N7O3S | ['[1*]C(=O)C(C)C', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[5*]N1CC([15*])Cc2cc(C#N)ccc21', '[4*]C[8*]', '[14*]c1cncn1C', '[12*]S(=O)(=O)c1ccccn1'] | [['[1*]C(=O)C(C)C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC([15*])Cc2cc(C#N)ccc21', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccn1', ['5', '12']], ['[5*]N([5*])[5*]', '[5*]N1CC([15*])Cc2cc(C#N)ccc21', ['5', '15']], ['[4*]C[8*]', '[14*]c1cncn1C'... |
O=C(Cc1ccccc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@H]2C1 | {
"ESOL (logS)": -8.059533000000002,
"LogP": 3.0210000000000017,
"Molecular Weight": 464.56500000000017,
"QED": 0.5908485501017223
} | C30H28N2O3 | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N1CC(=O)N2[C@H]([13*])[C@H]([15*])[C@H]2C1', '[8*]CO', '[8*]CC#Cc1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CC(=O)N2[C@H]([13*])[C@H]([15*])[C@H]2C1', ['1', '5']], ['[8*]CO', '[5*]N1CC(=O)N2[C@H]([13*])[C@H]([15*])[C@H]2C1', ['8', '13']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]CC#Cc1ccc([16*])cc1', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1CC(=O)N2[C@H]([13*])[C@H]([15*])[C@H]2C1', '[... |
CC1CCCC(CNC(=O)Nc2ccc3c(c2)CCC(=O)N3)C1 | {
"ESOL (logS)": -5.902618400000001,
"LogP": 3.5191000000000017,
"Molecular Weight": 315.4170000000001,
"QED": 0.7984620189460813
} | C18H25N3O2 | ['[15*]C1CCCC(C)C1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2', ['5', '16']], ['[4*]C[8*]', '[15*]C1CCCC(C)C1', ['8', '15']]] |
O=C(Nc1cc(-c2ccccc2Br)n[nH]1)c1cnccn1 | {
"ESOL (logS)": -5.6132114,
"LogP": 2.8815,
"Molecular Weight": 344.172,
"QED": 0.7652974005919283
} | C14H10BrN5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1Br', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1Br', ['14', '16']]] |
O=C(COc1ccc2ccccc2c1)N(CCO)CCO | {
"ESOL (logS)": -7.067886199999999,
"LogP": 1.0317999999999996,
"Molecular Weight": 289.3310000000001,
"QED": 0.7985735993089739
} | C16H19NO4 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]CCO'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1', ['3', '16']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']]] |
Fc1ccc2c(c1Cl)CCNC2C1CCOCC1 | {
"ESOL (logS)": -4.002706400000001,
"LogP": 3.092500000000002,
"Molecular Weight": 269.747,
"QED": 0.8459462917709701
} | C14H17ClFNO | ['Fc1ccc2c(c1Cl)CCNC2C1CCOCC1'] | [] |
Nc1ccn([C@@H]2C=C[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1 | {
"ESOL (logS)": -7.2507924,
"LogP": -0.3776000000000004,
"Molecular Weight": 449.1420000000001,
"QED": 0.25167165021345506
} | C9H14N3O12P3 | ['[9*]n1ccc(N)nc1=O', '[13*][C@@H]1C=C[C@H]([13*])O1', '[4*]C[8*]', '[3*]OP(=O)(O)OP(=O)(O)OP(=O)(O)O'] | [['[3*]OP(=O)(O)OP(=O)(O)OP(=O)(O)O', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@@H]1C=C[C@H]([13*])O1', ['8', '13']], ['[9*]n1ccc(N)nc1=O', '[13*][C@@H]1C=C[C@H]([13*])O1', ['9', '13']]] |
Cc1cc(C)c(C)c(OC(=O)Cn2c(=O)oc3ccccc32)c1 | {
"ESOL (logS)": -5.629266200000001,
"LogP": 3.1253600000000015,
"Molecular Weight": 311.337,
"QED": 0.550564684914344
} | C18H17NO4 | ['[16*]c1cc(C)cc(C)c1C', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2ccccc21'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1C', ['3', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2ccccc21', ['8', '9']]] |
Cc1ccn2c(=O)cc(CSCC(=O)Nc3cccc(C)c3C)nc2c1 | {
"ESOL (logS)": -7.622084600000002,
"LogP": 3.4916600000000013,
"Molecular Weight": 367.4740000000001,
"QED": 0.7497130429979828
} | C20H21N3O2S | ['[14*]c1cc(=O)n2ccc(C)cc2n1', '[4*]C[8*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(C)c1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc(=O)n2ccc(C)cc2n1', ['8', '14']]] |
CC[S+]([O-])C1=CC(=O)c2c(OC)ccc(OC)c2C1=O | {
"ESOL (logS)": -5.388072599999999,
"LogP": 1.7352999999999998,
"Molecular Weight": 294.32800000000003,
"QED": 0.7905271839613361
} | C14H14O5S | ['[16*]c1ccc([16*])c2c1C(=O)C=C([S+]([O-])CC)C2=O', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c2c1C(=O)C=C([S+]([O-])CC)C2=O', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c2c1C(=O)C=C([S+]([O-])CC)C2=O', ['3', '16']]] |
COc1cnc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2C)nc1 | {
"ESOL (logS)": -10.588537600000002,
"LogP": 4.300120000000002,
"Molecular Weight": 557.0100000000001,
"QED": 0.3473310614691053
} | C29H25ClN6O4 | ['[3*]OC', '[14*]c1ncc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', '[8*]C[8*]', '[10*]N1C(=O)c2ccc(Cl)cc2NC(=O)[C@H]1[13*]', '[8*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncc([16*])cn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[8*]C[8*]', '[10*]N1C(=O)c2ccc(Cl)cc2NC(=O)[C@H]1[13*]', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)c2ccc(Cl)cc2NC(... |
COCc1ccccc1C(=O)NC(C)CC(=O)c1ccccc1 | {
"ESOL (logS)": -8.717871200000001,
"LogP": 3.224300000000002,
"Molecular Weight": 311.381,
"QED": 0.7987938176640454
} | C19H21NO3 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)CC([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C(C)CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C(C)CC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCC1(CC)CN(CCN2CCOCC2)c2cc(O)ccc2O1 | {
"ESOL (logS)": -6.6943446,
"LogP": 2.482,
"Molecular Weight": 320.433,
"QED": 0.9029001166310042
} | C18H28N2O3 | ['[8*]CC', '[5*]N1CC([13*])([13*])Oc2ccc(O)cc21', '[8*]CC', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[4*]CC[4*]', '[5*]N1CC([13*])([13*])Oc2ccc(O)cc21', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[8*]CC', '[5*]N1CC([13*])([13*])Oc2ccc(O)cc21', ['8', '13']], ['[8*]CC', '[5*]N1CC([13*])([13*])Oc2ccc(O)cc21', ['8', '13']]] |
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(I)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | {
"ESOL (logS)": -12.1837812,
"LogP": 3.0656000000000017,
"Molecular Weight": 711.6859999999999,
"QED": 0.25038856998799564
} | C32H50IN5O5 | ['[8*]CC(C)C', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC1=O', '[8*]C[8*]', '[16*]c1ccc(I)cc1', '[8*]CC(C)C', '[8*]C(C)C', '[8*]CC(C)C'] | [['[8*]CC(C)C', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8*]CC(C)C', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](... |
Cc1cc(CNC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)c(C)o1 | {
"ESOL (logS)": -6.2185200000000025,
"LogP": 3.8829600000000033,
"Molecular Weight": 329.3960000000001,
"QED": 0.9271733771033652
} | C19H23NO4 | ['[16*]c1cc(C)oc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1oc2c(c1C)C(=O)CC(C)(C)C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1oc2c(c1C)C(=O)CC(C)(C)C2', ['6', '14']], ['[4*]C[8*]', '[16*]c1cc(C)oc1C', ['8', '16']]] |
CC[C@H]([C@H](N)c1ccccc1)[NH+]1CCC(CC)(CC)C1 | {
"ESOL (logS)": -7.402652,
"LogP": 2.5600000000000005,
"Molecular Weight": 275.46,
"QED": 0.8210524906604652
} | C18H31N2+ | ['[4*][C@H](CC)[C@@H]([8*])N', '[16*]c1ccccc1', '[5*][NH+]1CCC([15*])([15*])C1', '[8*]CC', '[8*]CC'] | [['[4*][C@H](CC)[C@@H]([8*])N', '[5*][NH+]1CCC([15*])([15*])C1', ['4', '5']], ['[8*]CC', '[5*][NH+]1CCC([15*])([15*])C1', ['8', '15']], ['[8*]CC', '[5*][NH+]1CCC([15*])([15*])C1', ['8', '15']], ['[4*][C@H](CC)[C@@H]([8*])N', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nnc(CC2CC3CN(C(=O)Cc4ccccc4C)CC3O2)o1 | {
"ESOL (logS)": -5.9018984,
"LogP": 2.0875399999999997,
"Molecular Weight": 341.4110000000001,
"QED": 0.8516472179308184
} | C19H23N3O3 | ['[14*]c1nnc(C)o1', '[8*]C[8*]', '[5*]N1CC2CC([13*])OC2C1', '[1*]C(=O)C[8*]', '[16*]c1ccccc1C'] | [['[1*]C(=O)C[8*]', '[5*]N1CC2CC([13*])OC2C1', ['1', '5']], ['[8*]C[8*]', '[5*]N1CC2CC([13*])OC2C1', ['8', '13']], ['[8*]C[8*]', '[14*]c1nnc(C)o1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
Cc1csc(N2CCCN(Cc3cc[nH]n3)CC2)n1 | {
"ESOL (logS)": -4.572621,
"LogP": 1.8869200000000002,
"Molecular Weight": 277.39700000000005,
"QED": 0.930477768824642
} | C13H19N5S | ['[14*]c1nc(C)cs1', '[5*]N1CCCN([5*])CC1', '[4*]C[8*]', '[14*]c1cc[nH]n1'] | [['[4*]C[8*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[5*]N1CCCN([5*])CC1', '[14*]c1nc(C)cs1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc[nH]n1', ['8', '14']]] |
COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCN4CCCC4)C(=O)N23)cc1 | {
"ESOL (logS)": -8.202995000000003,
"LogP": 3.550600000000002,
"Molecular Weight": 444.5350000000003,
"QED": 0.6113933967411711
} | C26H28N4O3 | ['[3*]OC', '[10*]N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc([16*])cc3)N2C1=O', '[4*]CC[8*]', '[5*]N1CCCC1'] | [['[3*]OC', '[10*]N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc([16*])cc3)N2C1=O', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCCC1', ['4', '5']], ['[4*]CC[8*]', '[10*]N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc([16*])cc3)N2C1=O', ['8', '10']]] |
O=C(CNc1ccccc1Cl)Nc1cccc(C(=O)NC2CC2)c1 | {
"ESOL (logS)": -8.083810800000002,
"LogP": 3.2828000000000017,
"Molecular Weight": 343.81400000000014,
"QED": 0.7534594974050628
} | C18H18ClN3O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1Cl', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['... |
CC(CNC(=O)C1CCN(S(C)(=O)=O)CC1)c1cccs1 | {
"ESOL (logS)": -6.291767,
"LogP": 1.6394,
"Molecular Weight": 330.47499999999997,
"QED": 0.8923502721189047
} | C14H22N2O3S2 | ['[4*]CC([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]CC([8*])C', '[14*]c1cccs1', ['8', '14']]] |
CCc1noc(CC)c1CC(=O)Nc1ccc(N2CCCC2)nc1 | {
"ESOL (logS)": -7.794933200000001,
"LogP": 2.9758000000000013,
"Molecular Weight": 328.41600000000017,
"QED": 0.8824752132469831
} | C18H24N4O2 | ['[8*]CC', '[14*]c1noc([14*])c1[16*]', '[8*]CC', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])c1[16*]', ['8', '16']]] |
CC1=C(O)/C(=C/[C@H](C)CC/C=C(/C)CCC/C=C(/C)CCc2ccoc2)OC1=O | {
"ESOL (logS)": -14.508349600000006,
"LogP": 6.964100000000006,
"Molecular Weight": 398.5430000000002,
"QED": 0.2484507406453122
} | C25H34O4 | ['[7*]=C1OC(=O)C(C)=C1O', '[7*]=CCC[C@@H](C)C=[7*]', '[7*]=CCCCC(=[7*])C', '[7*]=C(C)CC[8*]', '[16*]c1ccoc1'] | [['[7*]=C1OC(=O)C(C)=C1O', '[7*]=CCC[C@@H](C)C=[7*]', ['7', '7']], ['[7*]=CCC[C@@H](C)C=[7*]', '[7*]=CCCCC(=[7*])C', ['7', '7']], ['[7*]=CCCCC(=[7*])C', '[7*]=C(C)CC[8*]', ['7', '7']], ['[7*]=C(C)CC[8*]', '[16*]c1ccoc1', ['8', '16']]] |
Cc1ccc(N2CCC3(O)CCN(S(C)(=O)=O)CC3C2)nn1 | {
"ESOL (logS)": -2.8866800000000006,
"LogP": 0.007719999999999727,
"Molecular Weight": 326.42200000000014,
"QED": 0.823637902530188
} | C14H22N4O3S | ['[14*]c1ccc(C)nn1', '[5*]N1CCC2(O)CCN([5*])CC2C1', '[12*]S(C)(=O)=O'] | [['[5*]N1CCC2(O)CCN([5*])CC2C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CCC2(O)CCN([5*])CC2C1', '[14*]c1ccc(C)nn1', ['5', '14']]] |
CSc1ccc(N2CCN(C(=O)CC3CCCC3)CC2)nn1 | {
"ESOL (logS)": -5.986126400000001,
"LogP": 2.4274000000000004,
"Molecular Weight": 320.46200000000005,
"QED": 0.7975718197552119
} | C16H24N4OS | ['[11*]SC', '[14*]c1ccc([14*])nn1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', ['8', '15']], ['[11*]SC', '[14*]c1ccc([14*])nn1', ['11', '14']]] |
CCC(CC)n1nc(C)cc1NC(=O)c1ccc2c(c1)OCC(=O)N2 | {
"ESOL (logS)": -7.176440400000001,
"LogP": 3.1358200000000007,
"Molecular Weight": 342.3990000000001,
"QED": 0.8740081577904519
} | C18H22N4O3 | ['[8*]C(CC)CC', '[9*]n1nc(C)cc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCC(=O)N2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCC(=O)N2', ['6', '16']], ['[8*]C(CC)CC', '[9*]n1nc(C)cc1[14*]', ['8', '9']]] |
CCCCCOc1nc2ccccc2cc1C(O)C/C=C\CCCC(=O)[O-].[Na+] | {
"ESOL (logS)": -11.2092968,
"LogP": 0.7076999999999993,
"Molecular Weight": 393.4590000000003,
"QED": 0.3262582412957088
} | C22H28NNaO4 | ['[4*]CCCCC', '[3*]O[3*]', '[14*]c1nc2ccccc2cc1[16*]', '[7*]=CCC([8*])O', '[7*]=CCCCC(=O)[O-]', '[Na+]'] | [['[3*]O[3*]', '[4*]CCCCC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2ccccc2cc1[16*]', ['3', '14']], ['[7*]=CCC([8*])O', '[7*]=CCCCC(=O)[O-]', ['7', '7']], ['[7*]=CCC([8*])O', '[14*]c1nc2ccccc2cc1[16*]', ['8', '16']]] |
CCOC(=O)c1cccc2nc(-c3ccncc3)n(C)c12 | {
"ESOL (logS)": -5.245713,
"LogP": 2.812000000000001,
"Molecular Weight": 281.31500000000005,
"QED": 0.6926445007591339
} | C16H15N3O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc2cccc([16*])c2n1C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc2cccc([16*])c2n1C', ['6', '16']], ['[14*]c1nc2cccc([16*])c2n1C', '[16*]c1ccncc1', ['14', '16']]] |
O=S(=O)(Nc1cccc(O)c1)c1ccc2c(c1)CCC2 | {
"ESOL (logS)": -5.213478200000001,
"LogP": 2.6817,
"Molecular Weight": 289.3560000000001,
"QED": 0.91262385848511
} | C15H15NO3S | ['[12*]S(=O)(=O)c1ccc2c(c1)CCC2', '[5*]N[5*]', '[16*]c1cccc(O)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)CCC2', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(O)c1', ['5', '16']]] |
CC(C)S(=O)(=O)NCC1CCCN(c2cccc(F)c2C#N)C1 | {
"ESOL (logS)": -6.726698600000001,
"LogP": 2.24158,
"Molecular Weight": 339.4360000000001,
"QED": 0.8927823490292138
} | C16H22FN3O2S | ['[12*]S(=O)(=O)C(C)C', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[16*]c1cccc(F)c1C#N'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)C(C)C', ['5', '12']], ['[5*]N1CCCC([15*])C1', '[16*]c1cccc(F)c1C#N', ['5', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
O=[N+]([O-])c1ccccc1-n1cnc2ccccc21 | {
"ESOL (logS)": -4.3874818,
"LogP": 2.933700000000001,
"Molecular Weight": 239.23399999999998,
"QED": 0.5098913535900572
} | C13H9N3O2 | ['[16*]c1ccccc1[N+](=O)[O-]', '[9*]n1cnc2ccccc21'] | [['[9*]n1cnc2ccccc21', '[16*]c1ccccc1[N+](=O)[O-]', ['9', '16']]] |
NS(=O)(=O)OC[C@H]1C[C@@H](Nc2cc(N[C@H]3CCc4ccccc43)ncn2)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -6.9966662,
"LogP": 0.31829999999999964,
"Molecular Weight": 435.50600000000014,
"QED": 0.41247365404173475
} | C19H25N5O5S | ['[3*]OS(N)(=O)=O', '[4*]C[8*]', '[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@H]1O', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[5*]N[C@H]1CCc2ccccc21'] | [['[3*]OS(N)(=O)=O', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[C@H]1CCc2ccccc21', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@H]1O', ['5', '15']], ['[4*]C[8*]', '[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@H]1O', ['8', '15']]] |
CCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 | {
"ESOL (logS)": -6.324732600000004,
"LogP": 4.7259000000000055,
"Molecular Weight": 358.93800000000016,
"QED": 0.7661118460478936
} | C20H23ClN2S | ['[4*]CC', '[5*]N1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1'] | [['[4*]CC', '[5*]N1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1', ['4', '5']]] |
CCC(C#N)CCC(=O)Nc1cccc(Cl)c1 | {
"ESOL (logS)": -7.169862200000001,
"LogP": 3.608480000000002,
"Molecular Weight": 250.729,
"QED": 0.8679771049954403
} | C13H15ClN2O | ['[1*]C(=O)CCC(C#N)CC', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)CCC(C#N)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
Cc1ccc(C2=[N+]([O-])C3(CCCCC/C3=N\NC(N)=S)N(O)C2(C)C)o1 | {
"ESOL (logS)": -4.4776778,
"LogP": 2.22042,
"Molecular Weight": 379.4860000000001,
"QED": 0.3124214812688177
} | C17H25N5O3S | ['Cc1ccc(C2=[N+]([O-])C3(CCCCC/C3=N\\NC(N)=S)N(O)C2(C)C)o1'] | [] |
CCN(C1CCCC1)S(=O)(=O)c1ccccc1OC | {
"ESOL (logS)": -6.767528600000002,
"LogP": 2.6484000000000014,
"Molecular Weight": 283.39300000000003,
"QED": 0.8343183749869036
} | C14H21NO3S | ['[4*]CC', '[5*]N([5*])[5*]', '[15*]C1CCCC1', '[12*]S(=O)(=O)c1ccccc1[16*]', '[3*]OC'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccccc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ['5', '15']]] |
Cc1cccnc1C(NC(=O)NC(C)C(=O)N1CCCCC1)C(C)C | {
"ESOL (logS)": -7.114156600000001,
"LogP": 2.7873200000000002,
"Molecular Weight": 346.4750000000002,
"QED": 0.8607851469348958
} | C19H30N4O2 | ['[14*]c1ncccc1C', '[4*]C([8*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCCCC1', ['1', '5']], ['[4*]C([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C(C)C', '[14*]c1ncccc1C', ['8', '14']]] |
CCCCCCCCCCCCc1cc(O)cc(OC)c1O | {
"ESOL (logS)": -13.811438400000004,
"LogP": 5.569800000000007,
"Molecular Weight": 308.46200000000005,
"QED": 0.39182960945056267
} | C19H32O3 | ['[8*]CCCCCCCCCCCC', '[16*]c1cc(O)cc([16*])c1O', '[3*]OC'] | [['[3*]OC', '[16*]c1cc(O)cc([16*])c1O', ['3', '16']], ['[8*]CCCCCCCCCCCC', '[16*]c1cc(O)cc([16*])c1O', ['8', '16']]] |
C[C@@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4=C(O)[C@H]6O[C@@]6(C)[C@H](OC(=O)CCC(=O)O)[C@]4(C)O5)c(O)c3C(=O)C1=C(O)[C@H]1O[C@@]1(C)[C@@H]2OC(=O)CCC(=O)O | {
"ESOL (logS)": -11.735526400000001,
"LogP": 2.952000000000001,
"Molecular Weight": 778.6720000000003,
"QED": 0.1575337203209032
} | C38H34O18 | ['[15*][C@H]1[C@]2(C)O[C@@H]2C(O)=C2C(=O)c3c(ccc([16*])c3O)O[C@]21C', '[15*][C@H]1[C@]2(C)O[C@@H]2C(O)=C2C(=O)c3c(ccc([16*])c3O)O[C@]21C', '[3*]O[3*]', '[1*]C(=O)CCC(=O)O', '[3*]O[3*]', '[1*]C(=O)CCC(=O)O'] | [['[1*]C(=O)CCC(=O)O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC(=O)O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1[C@]2(C)O[C@@H]2C(O)=C2C(=O)c3c(ccc([16*])c3O)O[C@]21C', ['3', '15']], ['[3*]O[3*]', '[15*][C@H]1[C@]2(C)O[C@@H]2C(O)=C2C(=O)c3c(ccc([16*])c3O)O[C@]21C', ['3', '15']], ['[15*][C@H]1[C@]2(C)O[C@@H]2... |
N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(C(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -10.725760600000003,
"LogP": 4.220180000000003,
"Molecular Weight": 478.5560000000001,
"QED": 0.36301255644727076
} | C28H26N6O2 | ['[14*]c1cc2c([16*])c(C#N)cnc2cn1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2c([16*])c(C#N)cnc2cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc2c([16*])c(C#N)cnc2cn1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ... |
COc1ccc(CNC(=O)c2ccc3cn[nH]c3c2)c(OC)c1 | {
"ESOL (logS)": -6.655677200000001,
"LogP": 2.5101000000000004,
"Molecular Weight": 311.34100000000007,
"QED": 0.758877252980702
} | C17H17N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2cn[nH]c2c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2cn[nH]c2c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=C1CCc2c(Oc3ccc4c(c3)C[C@H](NC(=O)c3cc(-c5cn[nH]c5)cc(C(F)(F)F)c3)CC4)ccnc2N1 | {
"ESOL (logS)": -9.843253400000002,
"LogP": 5.454800000000004,
"Molecular Weight": 547.537,
"QED": 0.30778542860331354
} | C29H24F3N5O3 | ['[16*]c1ccnc2c1CCC(=O)N2', '[3*]O[3*]', '[15*][C@@H]1CCc2ccc([16*])cc2C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', '[16*]c1cn[nH]c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccnc2c1CCC(=O)N2', ['3', '16']], ['[3*]O[3*]', '[15*][C@@H]1CCc2ccc([16*])cc2C1', ['3', '16']], ['[5*]N[5*]', '[15*][C@@H]1CCc2ccc([16*])cc2C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16... |
COc1cc(C(=O)N[C@H]2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(OC)c(=O)cc32)cc(OC)c1OC | {
"ESOL (logS)": -11.900389400000003,
"LogP": 4.191300000000004,
"Molecular Weight": 551.5920000000003,
"QED": 0.4184976651309928
} | C30H33NO9 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[C@H]1CCc2cc([16*])c([16*])c([16*])c2-c2ccc([16*])c(=O)cc21', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[C@H]1CCc2cc([16*])c([16*])c([16*])c2-c2ccc([16*])c(=O)cc21', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[5*]N[C@H]1CCc2cc([16*])c([16*])c([16*])c2-c2ccc([16*])c(=O)cc21', ['3', '16']], ['[3*]OC', '[5*]N[C@H]1CCc2cc([16*])c([16*])c([16*])c2-c2ccc([16... |
Clc1ccc(CCNC(c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc1 | {
"ESOL (logS)": -11.078865200000003,
"LogP": 5.965100000000005,
"Molecular Weight": 424.33100000000013,
"QED": 0.39751228141421724
} | C23H19Cl2N3O | ['[16*]c1ccc(Cl)cc1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1nc(CC(=O)NCc2ccc3c(c2)CC(C)O3)cs1 | {
"ESOL (logS)": -6.004180400000001,
"LogP": 2.633820000000001,
"Molecular Weight": 302.399,
"QED": 0.9443462760692015
} | C16H18N2O2S | ['[14*]c1csc(C)n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)CC(C)O2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)CC(C)O2', ['8', '16']]] |
COc1cc(C2C3=C(COC3=O)N(CCO)c3cc4c(cc32)CCC4)cc(OC)c1O | {
"ESOL (logS)": -7.242999000000003,
"LogP": 2.6532000000000013,
"Molecular Weight": 423.46500000000026,
"QED": 0.7150551060413449
} | C24H25NO6 | ['[3*]OC', '[5*]N1C2=C(C(=O)OC2)C(c2cc([16*])c(O)c([16*])c2)c2cc3c(cc21)CCC3', '[4*]CCO', '[3*]OC'] | [['[3*]OC', '[5*]N1C2=C(C(=O)OC2)C(c2cc([16*])c(O)c([16*])c2)c2cc3c(cc21)CCC3', ['3', '16']], ['[3*]OC', '[5*]N1C2=C(C(=O)OC2)C(c2cc([16*])c(O)c([16*])c2)c2cc3c(cc21)CCC3', ['3', '16']], ['[4*]CCO', '[5*]N1C2=C(C(=O)OC2)C(c2cc([16*])c(O)c([16*])c2)c2cc3c(cc21)CCC3', ['4', '5']]] |
Cc1cscc1C(=O)N1CCC(OCCCO)CC1 | {
"ESOL (logS)": -6.2649122,
"LogP": 2.06012,
"Molecular Weight": 283.393,
"QED": 0.8415691364714075
} | C14H21NO3S | ['[16*]c1cscc1C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[4*]CCCO'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CCCO', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1cscc1C', ['6', '16']]] |
CCOc1ncccc1C(=O)Nc1ccc2c(c1)OCCCO2 | {
"ESOL (logS)": -6.176071200000002,
"LogP": 2.8939000000000012,
"Molecular Weight": 314.3410000000002,
"QED": 0.9394230604015782
} | C17H18N2O4 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCCO2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
CC(=O)Nc1cc(CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O[C@H]3C[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl | {
"ESOL (logS)": -9.847003,
"LogP": -0.03259999999999924,
"Molecular Weight": 626.0550000000002,
"QED": 0.17390347418385296
} | C29H36ClNO12 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[13*][C@@H]1O[C@@H]([13*])[C@@H](O)[C@@H](O)[C@H]1[15*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@@H](O)[C@@H]1O', '[8*]CO'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[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]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H]([13*])[C@@H](O)[C@@H](O)[C@H]1[1... |
CC(=O)NCCCN1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1 | {
"ESOL (logS)": -8.1569456,
"LogP": 1.786999999999999,
"Molecular Weight": 409.5380000000003,
"QED": 0.6987291640793017
} | C22H31N7O | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1cnc([14*])c([14*])n1', '[16*]c1ccncc1', '[5*]N1CCCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cnc([14*])c([14*])n1', ['5', '14']], ['[5*]N1CCCC1', '[14*]c1cnc([14*])c([14*])n1', ['5', '14']], ['[14*]c1cnc([14*])c([14*])n1', '[16*]c1ccncc1', ['14', ... |
N#Cc1cccc(CNS(=O)(=O)C2CCOCC2)c1 | {
"ESOL (logS)": -4.9368722,
"LogP": 1.15668,
"Molecular Weight": 280.349,
"QED": 0.8971609034005495
} | C13H16N2O3S | ['[16*]c1cccc(C#N)c1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)C1CCOCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)C1CCOCC1', ['5', '12']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
CCCOc1ccc(NC(=O)CN2CCCCC2)cc1-c1nc(CC)c(CC)c(=O)[nH]1 | {
"ESOL (logS)": -11.060865200000002,
"LogP": 3.7749000000000024,
"Molecular Weight": 426.56100000000015,
"QED": 0.6372472456745734
} | C24H34N4O3 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1', '[14*]c1nc([14*])c([16*])c(=O)[nH]1', '[8*]CC', '[8*]CC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[8*]CC', '[14*]c1nc([14*])c([16*])c(=O)[nH]1', ['8', '14']], ['[8*]C... |
CCc1nnc2n1CC(NC(=O)CCc1cnn(C)c1)CC2 | {
"ESOL (logS)": -5.3545824,
"LogP": 0.6377999999999995,
"Molecular Weight": 302.38200000000006,
"QED": 0.8789171000259202
} | C15H22N6O | ['[8*]CC', '[14*]c1nnc2n1CC([15*])CC2', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc2n1CC([15*])CC2', ['5', '15']], ['[8*]CC', '[14*]c1nnc2n1CC([15*])CC2', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
COCCc1noc(CSc2nc3cc(C)ccc3o2)n1 | {
"ESOL (logS)": -7.601490400000001,
"LogP": 3.000420000000002,
"Molecular Weight": 305.35900000000004,
"QED": 0.647930633474982
} | C14H15N3O3S | ['[3*]OC', '[4*]CC[8*]', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nc2cc(C)ccc2o1'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc2cc(C)ccc2o1', ['11', '14']]] |
N#CCCN(CCC#N)C(=O)c1cccc(N2CCNC2=O)c1 | {
"ESOL (logS)": -6.816367799999999,
"LogP": 1.48576,
"Molecular Weight": 311.345,
"QED": 0.8596226829718223
} | C16H17N5O2 | ['[4*]CCC#N', '[5*]N([5*])[5*]', '[4*]CCC#N', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[10*]N1CCNC1=O'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[10*]N1CCNC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
CC(C)(CO)NC(=O)Nc1ccnc(-c2ccncc2)n1 | {
"ESOL (logS)": -4.954932599999999,
"LogP": 1.4309999999999998,
"Molecular Weight": 287.32300000000004,
"QED": 0.7895655794604467
} | C14H17N5O2 | ['[4*]C(C)(C)CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[14*]c1ccnc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
COc1ccccc1C(C)NC(=O)c1ccc(S(C)(=O)=O)cc1 | {
"ESOL (logS)": -6.908646800000001,
"LogP": 2.5897000000000006,
"Molecular Weight": 333.40900000000005,
"QED": 0.9126784547659326
} | C17H19NO4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)cc1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COC(=O)C(C)NC(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -3.896067799999999,
"LogP": 1.1169999999999998,
"Molecular Weight": 225.219,
"QED": 0.7840276110195795
} | C11H12FNO3 | ['[3*]OC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
NS(=O)(=O)c1cccc(NC(=O)C2CC2c2ccccc2F)c1 | {
"ESOL (logS)": -5.9387454,
"LogP": 2.2153,
"Molecular Weight": 334.372,
"QED": 0.898204903048081
} | C16H15FN2O3S | ['[16*]c1cccc(S(N)(=O)=O)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(S(N)(=O)=O)c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1F', ['15', '16']]] |
Cc1cc(C)c(N)c(C(=O)O)c1 | {
"ESOL (logS)": -2.3380095999999995,
"LogP": 1.5838400000000001,
"Molecular Weight": 165.192,
"QED": 0.6208335344700819
} | C9H11NO2 | ['[16*]c1cc(C)cc(C)c1N', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1cc(C)cc(C)c1N', ['6', '16']]] |
O=C(NCCC(=O)N1CC=C(c2ccccc2)CC1)c1ccco1 | {
"ESOL (logS)": -6.997858000000001,
"LogP": 2.7154000000000007,
"Molecular Weight": 324.3800000000001,
"QED": 0.9196404640657546
} | C19H20N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CC=C(c2ccccc2)CC1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CC=C(c2ccccc2)CC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
CCCc1cc(SCCCOc2ccc(C(C)=O)c(O)c2CCC)ccc1C(=O)CCC(=O)O | {
"ESOL (logS)": -17.277461000000006,
"LogP": 6.108500000000007,
"Molecular Weight": 486.63000000000034,
"QED": 0.17791091608344517
} | C27H34O6S | ['[8*]CCC', '[16*]c1ccc([16*])c([16*])c1', '[11*]S[11*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(O)c1[16*]', '[6*]C(C)=O', '[8*]CCC', '[6*]C(=O)CCC(=O)O'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(O)c1[16*]', ['3', '16']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(O)c1[16*]', ['6', '16']], ['[6*]C(=O)CCC(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]CCC', '[16*]c1ccc([16*])c([16*])c1', [... |
CCc1ccc(C2Nc3ccccc3C(=O)N2Cc2cccc3ccccc23)s1 | {
"ESOL (logS)": -8.932044200000004,
"LogP": 6.230400000000005,
"Molecular Weight": 398.53100000000006,
"QED": 0.4418233460976549
} | C25H22N2OS | ['[8*]CC', '[14*]c1ccc([14*])s1', '[10*]N1C(=O)c2ccccc2NC1[13*]', '[8*]C[8*]', '[16*]c1cccc2ccccc12'] | [['[8*]C[8*]', '[10*]N1C(=O)c2ccccc2NC1[13*]', ['8', '10']], ['[8*]CC', '[14*]c1ccc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']], ['[10*]N1C(=O)c2ccccc2NC1[13*]', '[14*]c1ccc([14*])s1', ['13', '14']]] |
O=C(NCCCO)Nc1cccc(Cl)c1SCC(F)F | {
"ESOL (logS)": -8.654329,
"LogP": 3.201100000000001,
"Molecular Weight": 324.78000000000003,
"QED": 0.5329587918714694
} | C12H15ClF2N2O2S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCO', '[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', '[11*]S[11*]', '[4*]CC(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[4*]CC(F)F', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[11*]S[11*]', '[16*]c1cccc(Cl)c1[16*]', ['11', '16']]] |
COc1ccc(C(C)=O)cc1CN1C(=O)NC(CC(C)C)C1=O | {
"ESOL (logS)": -7.4134215999999995,
"LogP": 2.3643,
"Molecular Weight": 318.37300000000005,
"QED": 0.6451713940464426
} | C17H22N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(C)=O', '[8*]C[8*]', '[10*]N1C(=O)NC([13*])C1=O', '[8*]CC(C)C'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]C[8*]', '[10*]N1C(=O)NC([13*])C1=O', ['8', '10']], ['[8*]CC(C)C', '[10*]N1C(=O)NC([13*])C1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CCCCOC(=O)/C=C/c1ccc(OC(=O)OC)c(OC(=O)OC)c1 | {
"ESOL (logS)": -8.776606800000001,
"LogP": 3.3335000000000017,
"Molecular Weight": 352.3390000000001,
"QED": 0.24225859699477226
} | C17H20O8 | ['[4*]CCCC', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])c([16*])c1', '[3*]O[3*]', '[1*]C([1*])=O', '[3*]OC', '[3*]O[3*]', '[1*]C([1*])=O', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3... |
CC(=O)c1cc(C(=O)N(C)Cc2c(F)cccc2Cl)n(C)c1 | {
"ESOL (logS)": -6.677367400000001,
"LogP": 3.2924000000000024,
"Molecular Weight": 322.767,
"QED": 0.8105711617325732
} | C16H16ClFN2O2 | ['[6*]C(C)=O', '[14*]c1cc([16*])cn1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1c(F)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', ['6', '14']], ['[6*]C(C)=O', '[14*]c1cc([16*])cn1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']]] |
C[C@@H]1O[C@H](C)CN2c3c(cc4c(-c5ccncn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]12 | {
"ESOL (logS)": -3.574057800000001,
"LogP": 1.3145999999999995,
"Molecular Weight": 466.42900000000026,
"QED": 0.5082220732955461
} | C22H19FN6O5 | ['[14*]c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31', '[14*]c1ccncn1'] | [['[14*]c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31', '[14*]c1ccncn1', ['14', '14']]] |
CCNC(=O)COc1ccccc1Br | {
"ESOL (logS)": -5.439633000000001,
"LogP": 1.964,
"Molecular Weight": 258.115,
"QED": 0.8960749953526812
} | C10H12BrNO2 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1Br'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Br', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']]] |
COC(=O)[C@H]1CCCC[C@@H]1NC(=O)/C=C/c1ccccc1 | {
"ESOL (logS)": -5.9227398,
"LogP": 2.5478000000000005,
"Molecular Weight": 287.35900000000004,
"QED": 0.6837037067578695
} | C17H21NO3 | ['[3*]OC', '[1*]C([6*])=O', '[15*][C@H]1CCCC[C@@H]1[15*]', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CCCC[C@@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[15*][C@H]1CCCC[C@@H]1[15*]', ['6', '15']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', ['7', '7']]] |
CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCC1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -7.941626400000002,
"LogP": 2.857400000000001,
"Molecular Weight": 483.4620000000002,
"QED": 0.6369540827360121
} | C23H25F4N3O4 | ['[5*]N(C)C', '[1*]C(=O)[C@@H]([8*])[C@H](N)C([1*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(F)cc1', '[5*]N1CCC1', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)[C@@H]([8*])[C@H](N)C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)[C@@H]([8*])[C@H](N)C([1*])=O', '[5*]N1CCC1', ['1', '5']], ['[1*]C(=O)[C@@H]([8*])[C@H](N)C([1*])=O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc(F)cc1', ['16', '16']]] |
Cc1cnc(C(=O)n2ccccc2=NC2CCCCC2)cn1 | {
"ESOL (logS)": -4.407823400000001,
"LogP": 2.508420000000001,
"Molecular Weight": 296.374,
"QED": 0.8552108513528941
} | C17H20N4O | ['[14*]c1cnc(C)cn1', '[6*]C(=O)n1ccccc1=NC1CCCCC1'] | [['[6*]C(=O)n1ccccc1=NC1CCCCC1', '[14*]c1cnc(C)cn1', ['6', '14']]] |
CC(C)(O)Cn1nnc(-c2cccs2)n1 | {
"ESOL (logS)": -3.7272667999999998,
"LogP": 1.1724999999999999,
"Molecular Weight": 224.28900000000004,
"QED": 0.849721589580678
} | C9H12N4OS | ['[8*]CC(C)(C)O', '[9*]n1nnc([14*])n1', '[14*]c1cccs1'] | [['[8*]CC(C)(C)O', '[9*]n1nnc([14*])n1', ['8', '9']], ['[9*]n1nnc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
N=C(N)NCCC[C@@H]1NC(=O)[C@H](NC(=O)CC(c2ccccc2)c2ccccc2)CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC1=O | {
"ESOL (logS)": -18.435426200000002,
"LogP": 1.4819400000000098,
"Molecular Weight": 1096.4199999999994,
"QED": 0.030893325498915963
} | C53H69N13O7S3 | ['[5*]NC(=N)N', '[4*]CCC[8*]', '[13*][C@@H]1CSCc2cccc(c2)CSC[C@@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[5*]N[5*]', '[1*]C(=O)CC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[6*]C(N)=O', '[8*]C[8*]', '[16*]c1ccccc1', '[4*]CCC[8*]', '[5*]NC(=N)N', '[8*]CS'] | [['[1*]C(=O)CC([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1CSCc2cccc(c2)CSC[C@@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', ['5', '15']], ['[6*]C(N)=O', '[13*][C... |
COC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1O)C(=O)OC | {
"ESOL (logS)": -12.94040340000001,
"LogP": -1.6848999999999876,
"Molecular Weight": 738.6920000000003,
"QED": 0.0879798135574412
} | C34H42O18 | ['[3*]OC', '[1*]C(=O)[C@H]([4*])[C@@H]([4*])C([1*])=O', '[3*]O[3*]', '[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]([15*])[C@H]1O', '[8*]CO', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[4*][C@H](C[8*])C(=O)O', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C(=O)[C@H]([4*])[C@@H]([4*])C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H]([4*])[C@@H]([4*])C([1*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)[C@H]([4*])[C@@H]([4*])C([1*])=O', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)[C@H]([4*])[C@@H]([4*])C([1*])=O', ['3', ... |
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