smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)cc(C)c3n2)cc1 | {
"ESOL (logS)": -8.655168000000003,
"LogP": 4.940920000000004,
"Molecular Weight": 397.4820000000001,
"QED": 0.49850665170829545
} | C24H23N5O | ['[1*]C(C)=O', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ncc2cc([16*])cc(C)c2n1', '[16*]c1ccncc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc2cc([16*])cc(C)c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*][C@@H]([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1ncc2cc([16*])cc(C)c2n1', '[16*]c1ccncc1', ['16',... |
C=CC(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)C1 | {
"ESOL (logS)": -8.095522800000003,
"LogP": 4.575220000000003,
"Molecular Weight": 442.44100000000014,
"QED": 0.6020012095867933
} | C23H21F3N4O2 | ['[1*]C(=O)C=C', '[5*]N1CCC([15*])C1', '[9*]n1c([14*])nc2cc(C)ccc21', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C=C', '[5*]N1CCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2cc(C)ccc21', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1c([14*])nc2cc(C)ccc21', '[5*]N1CCC([15*])C1',... |
COCc1ccc(C[NH+]2[C@@H](C)CCC[C@H]2C)o1 | {
"ESOL (logS)": -5.1960102,
"LogP": 1.7717999999999998,
"Molecular Weight": 238.35099999999994,
"QED": 0.8652192745023503
} | C14H24NO2+ | ['[3*]OC', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[5*][NH+]1[C@H](C)CCC[C@@H]1C'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*][NH+]1[C@H](C)CCC[C@@H]1C', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
COc1ccc(CCNC(=O)C(=O)NC2CCCC2)cc1 | {
"ESOL (logS)": -5.9002516,
"LogP": 1.4126999999999998,
"Molecular Weight": 290.363,
"QED": 0.8058196126850337
} | C16H22N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc4c(c3)CC(=O)N4)cc12 | {
"ESOL (logS)": -6.978641600000002,
"LogP": 4.658320000000003,
"Molecular Weight": 394.50000000000017,
"QED": 0.6783694448874873
} | C21H22N4O2S | ['[9*]n1nc(C)c2cc([14*])sc21', '[15*]C1CCCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)CC(=O)N2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CC(=O)N2', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc(C)c2cc([14*])sc21', ['6', '14']], ['[9*]n1nc(C)c2cc([14*])sc21', '[15*]C1CCCCC1', ['9', '15']]] |
COc1cc(-c2nc(-c3ccnc(C)c3)c3n2C[C@@H](C)OCC3)ccc1OC(F)(F)F | {
"ESOL (logS)": -8.108285600000004,
"LogP": 4.788920000000004,
"Molecular Weight": 433.4300000000002,
"QED": 0.5923032448622673
} | C22H22F3N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nc([14*])n2c1CCO[C@H](C)C2', '[16*]c1ccnc(C)c1', '[3*]OC(F)(F)F'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[14*]c1nc([14*])n2c1CCO[C@H](C)C2', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']], ['[14*]c1nc([14*])n2c1CCO[C@H](C)C2', '[16*]c1ccnc(C)c1', ['14', '16']]] |
COc1ccc(CNc2c(C)cc(C)cc2C)cc1O | {
"ESOL (logS)": -6.633472800000002,
"LogP": 3.938160000000003,
"Molecular Weight": 271.35999999999996,
"QED": 0.8847070487199125
} | C17H21NO2 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C'] | [['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(O)c1', ['8', '16']]] |
N#Cc1ccc(NC(=O)CCC(O)c2cccc(N)c2)cc1 | {
"ESOL (logS)": -6.5425718,
"LogP": 2.5927800000000003,
"Molecular Weight": 295.342,
"QED": 0.7381230983485825
} | C17H17N3O2 | ['[16*]c1ccc(C#N)cc1', '[5*]N[5*]', '[1*]C(=O)CCC([8*])O', '[16*]c1cccc(N)c1'] | [['[1*]C(=O)CCC([8*])O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[1*]C(=O)CCC([8*])O', '[16*]c1cccc(N)c1', ['8', '16']]] |
CC1CCCC(C)N1C(=O)COC(=O)c1cccc(C#N)c1 | {
"ESOL (logS)": -5.236105,
"LogP": 2.5045800000000007,
"Molecular Weight": 300.358,
"QED": 0.8041523316437071
} | C17H20N2O3 | ['[5*]N1C(C)CCCC1C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc(C#N)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1C(C)CCCC1C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']]] |
COc1cc(NC(=O)c2c(-c3ccc(C)cc3)nnc3ccccc23)cc(OC)c1OC | {
"ESOL (logS)": -9.557242800000003,
"LogP": 4.883320000000004,
"Molecular Weight": 429.4760000000002,
"QED": 0.4702389255607647
} | C25H23N3O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nnc2ccccc2c1[16*]', '[16*]c1ccc(C)cc1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[... |
C[C@@H]1CC2C3CCC4=Cc5c(cnn5-c5ccc(F)nc5)CC4(C)C3C(O)CC2(C)[C@@]1(O)C(=O)CO | {
"ESOL (logS)": -6.424303000000002,
"LogP": 3.0978000000000008,
"Molecular Weight": 495.5950000000003,
"QED": 0.5650318654854379
} | C28H34FN3O4 | ['[9*]n1ncc2c1C=C1CCC3C(C(O)CC4(C)C3C[C@@H](C)[C@@]4([15*])O)C1(C)C2', '[16*]c1ccc(F)nc1', '[6*]C(=O)CO'] | [['[6*]C(=O)CO', '[9*]n1ncc2c1C=C1CCC3C(C(O)CC4(C)C3C[C@@H](C)[C@@]4([15*])O)C1(C)C2', ['6', '15']], ['[9*]n1ncc2c1C=C1CCC3C(C(O)CC4(C)C3C[C@@H](C)[C@@]4([15*])O)C1(C)C2', '[16*]c1ccc(F)nc1', ['9', '16']]] |
CCCn1nnnc1CNc1ccc(Cl)c(C(F)(F)F)c1 | {
"ESOL (logS)": -7.247713600000002,
"LogP": 3.3674000000000017,
"Molecular Weight": 319.718,
"QED": 0.9177514759485739
} | C12H13ClF3N5 | ['[8*]CCC', '[9*]n1nnnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[8*]CCC', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']]] |
CCCCN(C(=O)CC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O | {
"ESOL (logS)": -7.312744599999999,
"LogP": 1.3179000000000003,
"Molecular Weight": 310.39799999999997,
"QED": 0.7926258900443067
} | C15H26N4O3 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[1*]C(=O)CC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[8*]CC(C)C'] | [['[1*]C(=O)CC', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[8*]CC(C)C', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['8', '9']]] |
CCOC(=O)CNc1nc(OCC#N)nc(N2CCOCC2)n1 | {
"ESOL (logS)": -6.0313304,
"LogP": -0.4144199999999998,
"Molecular Weight": 322.3250000000001,
"QED": 0.6622657606237932
} | C13H18N6O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[3*]O[3*]', '[4*]CC#N', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])nc([14*])n1', ['3', '14']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1nc([14*])n... |
CCCc1nn(C)c2c(N3CCCCC3)nc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc12 | {
"ESOL (logS)": -10.868189200000003,
"LogP": 4.502300000000004,
"Molecular Weight": 451.5710000000002,
"QED": 0.4990276991280126
} | C25H33N5O3 | ['[8*]CCC', '[7*]=Cc1nc([14*])c2c(n1)c([14*])nn2C', '[5*]N1CCCCC1', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[5*]N1CCCCC1', '[7*]=Cc1nc([14*])c2c(n1)c([14*])nn2C', ['5', '14']], ['[7*]=Cc1nc([14*])c2c(n1)c([14*])nn2C', '[7*]=Cc1cc([16... |
CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2ncnc12 | {
"ESOL (logS)": -7.5560654000000005,
"LogP": 2.533800000000001,
"Molecular Weight": 345.447,
"QED": 0.6442195081594736
} | C18H27N5O2 | ['[8*]CCCCC', '[9*]n1cc([16*])c(=O)n2ncnc12', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)n2ncnc12', ['6', '16']], ['[8*]CCCCC', '[9*]n1cc([16*])c(=O)n2ncnc12', ['8', '9']]] |
CCn1nc(C)cc1C(=O)Nc1nc(-c2ccccc2)cs1 | {
"ESOL (logS)": -6.6008162000000015,
"LogP": 3.587220000000002,
"Molecular Weight": 312.398,
"QED": 0.8006545937090642
} | C16H16N4OS | ['[8*]CC', '[9*]n1nc(C)cc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc(C)cc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1nc(C)cc1[14*]', ['8', '9']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CCCCC(=O)Nc1ccc(N2CCOCC2)cc1N | {
"ESOL (logS)": -6.2711646000000005,
"LogP": 2.2341,
"Molecular Weight": 277.368,
"QED": 0.8099293489596275
} | C15H23N3O2 | ['[1*]C(=O)CCCC', '[5*]N[5*]', '[16*]c1ccc([16*])c(N)c1', '[5*]N1CCOCC1'] | [['[1*]C(=O)CCCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(N)c1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])c(N)c1', ['5', '16']]] |
CN(C)CCC(O)CNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1 | {
"ESOL (logS)": -12.5298814,
"LogP": 4.021500000000001,
"Molecular Weight": 551.022,
"QED": 0.2748514969084396
} | C28H28ClFN6O3 | ['[5*]N(C)C', '[4*]CCC(O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[14*]c1ncccc1F', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(O)C[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c... |
CC(C)NC(=O)N1CCC(Oc2cnc3ccccc3n2)CC1 | {
"ESOL (logS)": -5.311541800000001,
"LogP": 2.591000000000001,
"Molecular Weight": 314.3890000000001,
"QED": 0.9453437040753051
} | C17H22N4O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[14*]c1cnc2ccccc2n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[14*]c1cnc2ccccc2n1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']]] |
COc1cc(O)c2c(c1)C(C(O)c1ccccc1)NCC2 | {
"ESOL (logS)": -4.8294826,
"LogP": 2.3212,
"Molecular Weight": 285.3430000000001,
"QED": 0.8097017853916822
} | C17H19NO3 | ['[3*]OC', '[8*]C(O)C1NCCc2c(O)cc([16*])cc21', '[16*]c1ccccc1'] | [['[3*]OC', '[8*]C(O)C1NCCc2c(O)cc([16*])cc21', ['3', '16']], ['[8*]C(O)C1NCCc2c(O)cc([16*])cc21', '[16*]c1ccccc1', ['8', '16']]] |
N#Cc1c(SCc2cc(=O)[nH]c(=O)[nH]2)nc2c(c1-c1ccccc1)CC/C2=C\c1ccccc1 | {
"ESOL (logS)": -8.967077400000004,
"LogP": 4.775980000000003,
"Molecular Weight": 464.55000000000024,
"QED": 0.41410383882329493
} | C27H20N4O2S | ['[7*]=C1CCc2c1nc([14*])c(C#N)c2[16*]', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1cc(=O)[nH]c(=O)[nH]1', '[16*]c1ccccc1', '[7*]=Cc1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[7*]=C1CCc2c1nc([14*])c(C#N)c2[16*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[4*]C[8*]', '[14*]c1cc(=O)[nH]c(=O)[nH]1', ['8', '14']], ['[11*]S[11*]', '[7*]=C1CCc2c1nc([14*])c(C#N)c2[16*]', ['11', '14']], ['[7*]=C1CCc2c1nc([14*])c(C#N)c2[16*]', '[16*]c1ccccc1', ['16', '16']]] |
COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](OC(=O)/C=C/c1ccc(F)cc1)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C | {
"ESOL (logS)": -15.526037200000005,
"LogP": 8.752900000000006,
"Molecular Weight": 640.921,
"QED": 0.2085483345307056
} | C40H61FO5 | ['[3*]OC', '[4*]C(C)(C)CCC[C@@]([8*])(C)O', '[15*][C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@H]([15*])[C@@H]12', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]C(C)(C)CCC[C@@]([8*])(C)O', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@H]([15*])[C@@H]12', ['3', '15']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1', ['7', '7']], ['[4*]C(C)(C)CCC[C@@]([8*])(C)O', '[... |
C[C@](N)(C(=O)N1CC[C@H](O)C1)C(F)(F)F | {
"ESOL (logS)": -1.5637865999999996,
"LogP": -0.14069999999999977,
"Molecular Weight": 226.19799999999995,
"QED": 0.653597236026829
} | C8H13F3N2O2 | ['[1*]C(=O)[C@](C)(N)C(F)(F)F', '[5*]N1CC[C@H](O)C1'] | [['[1*]C(=O)[C@](C)(N)C(F)(F)F', '[5*]N1CC[C@H](O)C1', ['1', '5']]] |
Nc1nc(NCCCN2CCN(c3ccc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12 | {
"ESOL (logS)": -8.4781896,
"LogP": 2.2638999999999996,
"Molecular Weight": 455.4730000000002,
"QED": 0.4051643286010192
} | C21H23F2N9O | ['[14*]c1nc(N)n2nc([14*])nc2n1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1F', '[14*]c1ccco1'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(N)n2nc([14*])nc2n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[14*]c1nc(N)n2nc([14*])nc2n1', '[14*]c1ccco1', ['14', '14']]] |
COC(=O)c1cccc(-n2nnc(C#N)c2C(C)(C)C)c1 | {
"ESOL (logS)": -4.0873181999999995,
"LogP": 2.2230799999999995,
"Molecular Weight": 284.31899999999996,
"QED": 0.7897733562609257
} | C15H16N4O2 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[9*]n1nnc(C#N)c1[14*]', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C(C)(C)C', '[9*]n1nnc(C#N)c1[14*]', ['8', '14']], ['[9*]n1nnc(C#N)c1[14*]', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CC(C)c1nc(CNC(=O)c2cn3c4c(cccc4c2=O)CC3)no1 | {
"ESOL (logS)": -5.692095400000001,
"LogP": 1.9939999999999998,
"Molecular Weight": 338.36700000000013,
"QED": 0.7855892093344937
} | C18H18N4O3 | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cn2c3c(cccc3c1=O)CC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cn2c3c(cccc3c1=O)CC2', ['6', '16']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
O=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc1C(=O)O | {
"ESOL (logS)": -6.688620800000001,
"LogP": 2.5664,
"Molecular Weight": 332.2240000000001,
"QED": 0.6231908954325797
} | C14H8N2O8 | ['[6*]C(=O)O', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['6', '16']], ['[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['16', '16']]] |
NC(=O)c1cccc(S(=O)(=O)NC2(c3ccccc3)CCC2)c1 | {
"ESOL (logS)": -6.608751800000001,
"LogP": 2.1432,
"Molecular Weight": 330.4090000000001,
"QED": 0.879987624623709
} | C17H18N2O3S | ['[6*]C(N)=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[15*]C1([15*])CCC1', '[16*]c1ccccc1'] | [['[15*]C1([15*])CCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[6*]C(N)=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[15*]C1([15*])CCC1', '[16*]c1ccccc1', ['15', '16']]] |
CCn1c(=O)n(CC(=O)N2CCCC(O)C2)c2ccccc21 | {
"ESOL (logS)": -4.052750399999999,
"LogP": 0.8061999999999996,
"Molecular Weight": 303.36199999999997,
"QED": 0.9120561303155799
} | C16H21N3O3 | ['[8*]CC', '[9*]n1c(=O)n([9*])c2ccccc21', '[1*]C(=O)C[8*]', '[5*]N1CCCC(O)C1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC(O)C1', ['1', '5']], ['[8*]CC', '[9*]n1c(=O)n([9*])c2ccccc21', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)n([9*])c2ccccc21', ['8', '9']]] |
Cc1noc(C)c1CC(=O)Nc1ccc2ccccc2n1 | {
"ESOL (logS)": -5.377282200000001,
"LogP": 3.0208400000000006,
"Molecular Weight": 281.31500000000005,
"QED": 0.8009097476836243
} | C16H15N3O2 | ['[16*]c1c(C)noc1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1ccc2ccccc2n1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc2ccccc2n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
Cc1n[nH]c(-c2ccc(NC(=O)C(C)c3cccs3)cc2)n1 | {
"ESOL (logS)": -6.598674200000001,
"LogP": 3.583820000000002,
"Molecular Weight": 312.39799999999997,
"QED": 0.7732154282735475
} | C16H16N4OS | ['[14*]c1nc(C)n[nH]1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[14*]c1cccs1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C([8*])C', '[14*]c1cccs1', ['8', '14']], ['[14*]c1nc(C)n[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cc(C(=O)N2CCC(N(C)CCc3ccccc3)CC2)cc2c1NC(=O)CC2.Cl | {
"ESOL (logS)": -8.587209200000004,
"LogP": 4.080620000000004,
"Molecular Weight": 442.0030000000002,
"QED": 0.7601151517147949
} | C25H32ClN3O2 | ['[16*]c1cc(C)c2c(c1)CCC(=O)N2', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccccc1', 'Cl'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(C)c2c(c1)CCC(=O)N2', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Clc1ccc2c(NCCCN3CCN(CC(c4ccccc4)c4ccccc4)CC3)ccnc2c1 | {
"ESOL (logS)": -13.045602000000004,
"LogP": 6.139900000000005,
"Molecular Weight": 485.07500000000016,
"QED": 0.28901313123224964
} | C30H33ClN4 | ['[16*]c1ccnc2cc(Cl)ccc12', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[4*]CC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC([8*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']], ['[4*]CC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]CC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC1=Nc2ccc(Cl)cc2C(c2ccc(C(C)(C)C)cc2)N1CCN1CCCCC1 | {
"ESOL (logS)": -9.375327400000007,
"LogP": 6.578300000000008,
"Molecular Weight": 424.0320000000003,
"QED": 0.5526727646944255
} | C26H34ClN3 | ['[5*]N1C(C)=Nc2ccc(Cl)cc2C1c1ccc([16*])cc1', '[8*]C(C)(C)C', '[4*]CC[4*]', '[5*]N1CCCCC1'] | [['[4*]CC[4*]', '[5*]N1C(C)=Nc2ccc(Cl)cc2C1c1ccc([16*])cc1', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[8*]C(C)(C)C', '[5*]N1C(C)=Nc2ccc(Cl)cc2C1c1ccc([16*])cc1', ['8', '16']]] |
C[C@]1(/C=C/C[n+]2ccccc2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.O=S(=O)([O-])C(F)(F)F | {
"ESOL (logS)": -5.149617200000002,
"LogP": -0.21959999999999913,
"Molecular Weight": 486.4460000000002,
"QED": 0.20156470870997
} | C16H17F3N2O8S2 | ['[7*]=C[C@@]1(C)[C@H]([13*])N2C(=O)C[C@H]2S1(=O)=O', '[7*]=CC[n+]1ccccc1', '[6*]C(=O)O', 'O=S(=O)([O-])C(F)(F)F'] | [['[6*]C(=O)O', '[7*]=C[C@@]1(C)[C@H]([13*])N2C(=O)C[C@H]2S1(=O)=O', ['6', '13']], ['[7*]=C[C@@]1(C)[C@H]([13*])N2C(=O)C[C@H]2S1(=O)=O', '[7*]=CC[n+]1ccccc1', ['7', '7']]] |
C=CCC1=CC2Cc3nc4cccc(F)c4c(N)c3C(C1)C2.Cl | {
"ESOL (logS)": -6.279133800000002,
"LogP": 4.930100000000004,
"Molecular Weight": 330.834,
"QED": 0.792805782055577
} | C19H20ClFN2 | ['C=CCC1=CC2Cc3nc4cccc(F)c4c(N)c3C(C1)C2', 'Cl'] | [] |
O=S(=O)(c1ccc2c(c1)CNCC2)C(Cl)(Cl)Cl | {
"ESOL (logS)": -3.7998812000000006,
"LogP": 2.433700000000001,
"Molecular Weight": 314.621,
"QED": 0.8099215330944848
} | C10H10Cl3NO2S | ['O=S(=O)(c1ccc2c(c1)CNCC2)C(Cl)(Cl)Cl'] | [] |
Cn1c(-c2ccc(NC(=O)CSc3nc4ccccc4o3)cc2)nc(-c2ccccc2)c1-c1ccccc1 | {
"ESOL (logS)": -12.355734200000004,
"LogP": 7.293100000000006,
"Molecular Weight": 516.6260000000002,
"QED": 0.22556512485139316
} | C31H24N4O2S | ['[14*]c1nc([14*])n(C)c1[14*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2ccccc2o1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2ccccc2o1', ['11', '14']], ['[14*]c1nc([14*])n(C)c1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nc([14*])n(C)c1[14*]', '[16*]c1ccccc1', [... |
CN(C)c1nc(-c2ccncc2)nc2c1CCN(C(=O)c1ccccc1C#N)C2 | {
"ESOL (logS)": -5.732658000000002,
"LogP": 2.674780000000001,
"Molecular Weight": 384.4430000000001,
"QED": 0.6900815841997358
} | C22H20N6O | ['[5*]N(C)C', '[5*]N1CCc2c([14*])nc([14*])nc2C1', '[16*]c1ccncc1', '[1*]C([6*])=O', '[16*]c1ccccc1C#N'] | [['[1*]C([6*])=O', '[5*]N1CCc2c([14*])nc([14*])nc2C1', ['1', '5']], ['[5*]N(C)C', '[5*]N1CCc2c([14*])nc([14*])nc2C1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1C#N', ['6', '16']], ['[5*]N1CCc2c([14*])nc([14*])nc2C1', '[16*]c1ccncc1', ['14', '16']]] |
COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2nn(C)c(=O)c3ccccc23)c1 | {
"ESOL (logS)": -8.452894600000002,
"LogP": 2.9952000000000014,
"Molecular Weight": 464.50300000000016,
"QED": 0.4527691109922096
} | C23H20N4O5S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)c(=O)c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn(C)c(=O)c2ccccc12', ['6', '1... |
CCCn1cc(C(=O)OCc2cnc(C)s2)cn1 | {
"ESOL (logS)": -6.3105582,
"LogP": 2.41502,
"Molecular Weight": 265.33799999999997,
"QED": 0.7789726922963142
} | C12H15N3O2S | ['[8*]CCC', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cnc(C)s1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]CCC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
Cc1c(N2CCN(c3ccccn3)CC2)nc2c(/C=C3\SC(=O)NC3=O)cnn2c1NC1CC1 | {
"ESOL (logS)": -7.3769468000000025,
"LogP": 2.6575200000000008,
"Molecular Weight": 476.5660000000002,
"QED": 0.5374360173147463
} | C23H24N8O2S | ['[7*]=Cc1cnn2c([14*])c(C)c([14*])nc12', '[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', '[7*]=C1SC(=O)NC1=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[5*]N1CCN([5*])CC1', '[7*]=Cc1cnn2c([14*])c(C)c([14*])nc12', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])c(C)c([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[7*]=Cc1cnn2c([14*])c(C)c([14*])nc12', '[7*]=C1SC(=O)NC1=O', ['7', '7']]] |
CC[C@@H](C)C[NH+](CC)Cc1ccc(C[NH3+])o1 | {
"ESOL (logS)": -6.523068800000001,
"LogP": 0.4724000000000019,
"Molecular Weight": 226.36399999999998,
"QED": 0.6974351554424807
} | C13H26N2O+2 | ['[4*]C[C@H](C)CC', '[5*][NH+]([5*])[5*]', '[4*]CC', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[8*]C[NH3+]'] | [['[4*]C[C@H](C)CC', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[8*]C[NH3+]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
NC(=O)C(NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(C(=O)/C=C/c2ccc3c(c2)CCCO3)CC1 | {
"ESOL (logS)": -11.006587600000003,
"LogP": 4.9146000000000045,
"Molecular Weight": 540.7080000000003,
"QED": 0.3707004520309888
} | C33H40N4O3 | ['[4*]C([8*])C(N)=O', '[5*]N[5*]', '[15*]C1CCC([15*])CC1', '[16*]c1c[nH]c2ccccc12', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc2c(c1)CCCO2'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C([8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc2c(c1)CCCO2', ['7', '7']], ['[4*]C([8*])C(N)=O', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[15*]C1CCC([15*])CC1', '[16*]c1c[nH]c2ccccc... |
C[C@H]1CN(C2CCc3c(NC(=O)c4cccc(C#N)c4)cccc32)C[C@@H](C)N1C(=O)C1CCCC1 | {
"ESOL (logS)": -8.480671800000003,
"LogP": 4.909280000000004,
"Molecular Weight": 470.6170000000003,
"QED": 0.6889200327154281
} | C29H34N4O2 | ['[5*]N1[C@H](C)CN(C2CCc3c([16*])cccc32)C[C@@H]1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1[C@H](C)CN(C2CCc3c([16*])cccc32)C[C@@H]1C', ['1', '5']], ['[5*]N[5*]', '[5*]N1[C@H](C)CN(C2CCc3c([16*])cccc32)C[C@@H]1C', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']]] |
CC(C)(C)C(=O)N1CCN(CCOc2ccccc2)CC1 | {
"ESOL (logS)": -5.8236144,
"LogP": 2.2557,
"Molecular Weight": 290.40700000000004,
"QED": 0.8524825548587456
} | C17H26N2O2 | ['[1*]C(=O)C(C)(C)C', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C)(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
CC1CCCN(C(=O)COC(=O)c2ccc(N(C)C)cc2)C1 | {
"ESOL (logS)": -5.788995000000001,
"LogP": 2.1679000000000004,
"Molecular Weight": 304.39000000000004,
"QED": 0.8000102149292483
} | C17H24N2O3 | ['[5*]N1CCCC(C)C1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC(C)C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1cc(=O)n(C(C)C(=O)N2CCCC2)c2c(C)cccc12 | {
"ESOL (logS)": -4.7370894,
"LogP": 2.8017400000000015,
"Molecular Weight": 298.38599999999997,
"QED": 0.8553196589617569
} | C18H22N2O2 | ['[9*]n1c(=O)cc(C)c2cccc(C)c21', '[1*]C(=O)C([8*])C', '[5*]N1CCCC1'] | [['[1*]C(=O)C([8*])C', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C([8*])C', '[9*]n1c(=O)cc(C)c2cccc(C)c21', ['8', '9']]] |
CN1CCC(C#N)(NS(=O)(=O)c2ccccc2)CC1 | {
"ESOL (logS)": -4.0623774,
"LogP": 0.9528799999999995,
"Molecular Weight": 279.36500000000007,
"QED": 0.8938826812405671
} | C13H17N3O2S | ['[15*]C1(C#N)CCN(C)CC1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[15*]C1(C#N)CCN(C)CC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']]] |
Cc1cc(CN(C)C(=O)CCc2nc(C(C)(C)C)no2)no1 | {
"ESOL (logS)": -6.4639428,
"LogP": 2.25472,
"Molecular Weight": 306.366,
"QED": 0.8419427505339082
} | C15H22N4O3 | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[8*]C(C)(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', ['8', '14']]] |
Cc1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)cc1C | {
"ESOL (logS)": -9.684838600000003,
"LogP": 5.2501400000000045,
"Molecular Weight": 391.49200000000013,
"QED": 0.5832191528061117
} | C23H21NO3S | ['[16*]c1ccc(C)c(C)c1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccc... |
CCn1c(=O)c2cc(C(=O)O)cn2c2ccccc21 | {
"ESOL (logS)": -3.8213672000000005,
"LogP": 1.9723,
"Molecular Weight": 256.261,
"QED": 0.7620501905867588
} | C14H12N2O3 | ['[8*]CC', '[9*]n1c(=O)c2cc([16*])cn2c2ccccc21', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[9*]n1c(=O)c2cc([16*])cn2c2ccccc21', ['6', '16']], ['[8*]CC', '[9*]n1c(=O)c2cc([16*])cn2c2ccccc21', ['8', '9']]] |
CCN(CC)C(=O)CCC(=O)NC(C)c1ccccc1C | {
"ESOL (logS)": -8.399640000000002,
"LogP": 2.820820000000001,
"Molecular Weight": 290.40700000000004,
"QED": 0.8391910793236464
} | C17H26N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1C'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccccc1C', ['8', '16']]] |
Cc1nnc(O)c2c1nnn2Cc1ccc(F)cc1 | {
"ESOL (logS)": -3.3616264,
"LogP": 1.42272,
"Molecular Weight": 259.24399999999997,
"QED": 0.7528102568190337
} | C12H10FN5O | ['[9*]n1nnc2c(C)nnc(O)c21', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[8*]C[8*]', '[9*]n1nnc2c(C)nnc(O)c21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
C[C@@H](Nc1ncnc2sc3c(c12)CCCC3)c1ccccc1 | {
"ESOL (logS)": -6.636731600000001,
"LogP": 4.743200000000003,
"Molecular Weight": 309.43799999999993,
"QED": 0.7588691516430847
} | C18H19N3S | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[14*]c1ncnc2sc3c(c12)CCCC3', '[16*]c1ccccc1'] | [['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2sc3c(c12)CCCC3', ['5', '14']], ['[4*][C@@H]([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(N2CCCC2)ccc1NC(=O)CN1C(=O)NC2(CCCCC2)C1=O | {
"ESOL (logS)": -6.544480600000003,
"LogP": 2.7884200000000012,
"Molecular Weight": 384.4800000000003,
"QED": 0.7823836491409433
} | C21H28N4O3 | ['[16*]c1ccc([16*])c(C)c1', '[5*]N1CCCC1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCCC2)C1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCCC2)C1=O', ['8', '10']]] |
COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(F)c(C(F)(F)F)c4)cc3)c2cc1OC | {
"ESOL (logS)": -11.748319600000002,
"LogP": 6.383400000000004,
"Molecular Weight": 500.44800000000015,
"QED": 0.2982465036009137
} | C26H20F4N2O4 | ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)c([16*])c1', '[8*]C(F)(F)F', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', [... |
COc1cc(O)cc2c1CCNC2c1cc(O)cc(O)c1 | {
"ESOL (logS)": -3.7970259999999993,
"LogP": 2.0470999999999995,
"Molecular Weight": 287.315,
"QED": 0.6793888282744206
} | C16H17NO4 | ['[3*]OC', '[16*]c1cc(O)cc2c1CCNC2c1cc(O)cc(O)c1'] | [['[3*]OC', '[16*]c1cc(O)cc2c1CCNC2c1cc(O)cc(O)c1', ['3', '16']]] |
COc1ccnc(N=CNOCc2ccc(Cl)cc2)c1C#N | {
"ESOL (logS)": -7.735620000000001,
"LogP": 2.996480000000001,
"Molecular Weight": 316.74800000000005,
"QED": 0.38337826740615594
} | C15H13ClN4O2 | ['[3*]OC', '[3*]ONC=Nc1nccc([16*])c1C#N', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]ONC=Nc1nccc([16*])c1C#N', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[3*]ONC=Nc1nccc([16*])c1C#N', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Nc1nc(N)c2c(n1)CCCC2 | {
"ESOL (logS)": -0.7895883999999993,
"LogP": 0.5197999999999996,
"Molecular Weight": 164.21199999999996,
"QED": 0.5856177002222351
} | C8H12N4 | ['Nc1nc(N)c2c(n1)CCCC2'] | [] |
Cc1ccc(-n2nc(C)c3c2CC(c2ccco2)CC3=O)cc1 | {
"ESOL (logS)": -5.472212200000001,
"LogP": 3.9948400000000026,
"Molecular Weight": 306.36500000000007,
"QED": 0.7188509357584948
} | C19H18N2O2 | ['[16*]c1ccc(C)cc1', '[9*]n1nc(C)c2c1CC([15*])CC2=O', '[14*]c1ccco1'] | [['[9*]n1nc(C)c2c1CC([15*])CC2=O', '[16*]c1ccc(C)cc1', ['9', '16']], ['[14*]c1ccco1', '[9*]n1nc(C)c2c1CC([15*])CC2=O', ['14', '15']]] |
COC(=O)C1Cc2cccc(S(N)(=O)=O)c2C1 | {
"ESOL (logS)": -2.712563,
"LogP": 0.22180000000000033,
"Molecular Weight": 255.29499999999996,
"QED": 0.7658963005401944
} | C11H13NO4S | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1Cc2cccc(S(N)(=O)=O)c2C1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[15*]C1Cc2cccc(S(N)(=O)=O)c2C1', ['6', '15']]] |
Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCC3CCOCC3)c2c1=O | {
"ESOL (logS)": -6.966370000000002,
"LogP": 2.4564000000000004,
"Molecular Weight": 409.4900000000003,
"QED": 0.6672479354649864
} | C22H27N5O3 | ['[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', '[14*]c1ccc([16*])cn1', '[8*]C(C)(C)O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', ['5', '14']], ['[8*]C(C)(C)O', '[14*]c1ccc([16*])cn1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CCOCC1', ['8', '15']], ['[14*]c1cc2ncn(C)c(=O)c2c([14*])n1', '[14*]c1ccc([16*])cn1', ['14', '16']]] |
CC(=O)c1ccc(NC(=O)CSc2cccs2)cc1 | {
"ESOL (logS)": -7.336006400000001,
"LogP": 3.6815000000000024,
"Molecular Weight": 291.397,
"QED": 0.6749230560200926
} | C14H13NO2S2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1cccs1', ['11', '14']]] |
CCOC(=O)CC(NC(=O)c1ccccc1C)c1ccccc1Cl | {
"ESOL (logS)": -8.725934800000001,
"LogP": 4.072720000000003,
"Molecular Weight": 345.826,
"QED": 0.802690802039027
} | C19H20ClNO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1C', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)CC([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']], ['[1*]C(=O)CC([4*])[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CN(C)CCOc1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -6.979490800000002,
"LogP": 3.2940000000000023,
"Molecular Weight": 241.334,
"QED": 0.7961082523943985
} | C16H19NO | ['[5*]N(C)C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(=O)O)cc2)cc1 | {
"ESOL (logS)": -3.9803683999999997,
"LogP": 1.8076999999999999,
"Molecular Weight": 309.277,
"QED": 0.5795628730237345
} | C17H11NO5 | ['[1*]C(=O)C(=O)O', '[5*]N[5*]', '[16*]c1ccc(C#Cc2ccc([16*])cc2)cc1', '[6*]C(=O)O'] | [['[1*]C(=O)C(=O)O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#Cc2ccc([16*])cc2)cc1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc(C#Cc2ccc([16*])cc2)cc1', ['6', '16']]] |
COc1ncc(NC(=O)CCc2ccccc2)cn1 | {
"ESOL (logS)": -6.1008116,
"LogP": 2.0564999999999998,
"Molecular Weight": 257.293,
"QED": 0.8900438526006614
} | C14H15N3O2 | ['[3*]OC', '[14*]c1ncc([16*])cn1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncc([16*])cn1', ['3', '14']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)NC(CC(=O)Nc1nc(C)cs1)c1ccccc1 | {
"ESOL (logS)": -6.699237000000001,
"LogP": 2.6575200000000008,
"Molecular Weight": 303.387,
"QED": 0.8917609173094797
} | C15H17N3O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', '[14*]c1nc(C)cs1', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C(=O)CC([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Cc1csc(-c2ccccc2)n1)NCc1ccc(F)cc1 | {
"ESOL (logS)": -7.6987582,
"LogP": 3.8081000000000014,
"Molecular Weight": 326.396,
"QED": 0.7745494576311638
} | C18H15FN2OS | ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[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([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CCc1ccc(O)c(C(=O)N2CCC[C@H]2C[C@@H](C)O)c1 | {
"ESOL (logS)": -5.6576198,
"LogP": 2.3301000000000007,
"Molecular Weight": 277.3639999999999,
"QED": 0.8876618490727146
} | C16H23NO3 | ['[8*]CC', '[16*]c1ccc(O)c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[8*]C[C@@H](C)O'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[8*]C[C@@H](C)O', '[5*]N1CCC[C@H]1[13*]', ['8', '13']], ['[8*]CC', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
Cn1ncc(N2CCCC2c2cccnc2)c(Br)c1=O | {
"ESOL (logS)": -4.50423,
"LogP": 2.2793,
"Molecular Weight": 335.2050000000001,
"QED": 0.844943279717708
} | C14H15BrN4O | ['[16*]c1cnn(C)c(=O)c1Br', '[5*]N1CCCC1[13*]', '[16*]c1cccnc1'] | [['[5*]N1CCCC1[13*]', '[16*]c1cnn(C)c(=O)c1Br', ['5', '16']], ['[5*]N1CCCC1[13*]', '[16*]c1cccnc1', ['13', '16']]] |
C[C@H](NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1)c1ccccc1 | {
"ESOL (logS)": -9.310710400000001,
"LogP": 4.119500000000004,
"Molecular Weight": 488.61700000000025,
"QED": 0.3796974094374293
} | C26H28N6O2S | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2[nH]nc([14*])c2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N1CCN(C)CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2[nH]nc([14*])c2s1', ['5', '14']], ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2[nH]nc([14*])c2s1', ['6', '14']], ['[1... |
O=C(NCc1ccco1)Nc1ccc(S(=O)(=O)C2CCCC2)cc1 | {
"ESOL (logS)": -7.394316800000003,
"LogP": 3.3176000000000023,
"Molecular Weight": 348.42400000000015,
"QED": 0.8674044997096976
} | C17H20N2O4S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)C2CCCC2)cc1'] | [['[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*]c1ccc(S(=O)(=O)C2CCCC2)cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CCN(CC)S(=O)(=O)c1cc(-c2nnc(C3CCCC3)o2)co1 | {
"ESOL (logS)": -7.889536400000002,
"LogP": 3.0177000000000014,
"Molecular Weight": 339.41700000000014,
"QED": 0.8034139469943955
} | C15H21N3O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1cc([16*])co1', '[14*]c1nnc([14*])o1', '[15*]C1CCCC1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cc([16*])co1', ['5', '12']], ['[14*]c1nnc([14*])o1', '[15*]C1CCCC1', ['14', '15']], ['[14*]c1nnc([14*])o1', '[12*]S(=O)(=O)c1cc([16*])co1', ['14', '16']]] |
CCCSc1nc(=O)cc(O)n1-c1cccc(C)c1 | {
"ESOL (logS)": -5.849068800000001,
"LogP": 2.7486200000000007,
"Molecular Weight": 276.36100000000005,
"QED": 0.6888764991846285
} | C14H16N2O2S | ['[4*]CCC', '[11*]S[11*]', '[9*]n1c(O)cc(=O)nc1[14*]', '[16*]c1cccc(C)c1'] | [['[4*]CCC', '[11*]S[11*]', ['4', '11']], ['[9*]n1c(O)cc(=O)nc1[14*]', '[16*]c1cccc(C)c1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c(O)cc(=O)nc1[14*]', ['11', '14']]] |
CC(=O)N[C@@H]1[C@@H](N)[C@@H](F)[C@](F)(C(=O)OC(C)C)O[C@H]1[C@H](O)[C@H](O)CO | {
"ESOL (logS)": -4.386847800000002,
"LogP": -2.1131999999999973,
"Molecular Weight": 370.34900000000005,
"QED": 0.33319141918367573
} | C14H24F2N2O7 | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1O[C@]([13*])(F)[C@H](F)[C@H](N)[C@H]1[15*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C', '[8*][C@H](O)[C@H](O)CO'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[5*]N[5*]', '[13*][C@@H]1O[C@]([13*])(F)[C@H](F)[C@H](N)[C@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[13*][C@@H]1O[C@]([13*])(F)[C@H](F)[C@H](N)[C@H]1[15*]', ['6', '13']], ['[8*][C@H](O)[C@H... |
CCc1nc(C)cn1CC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 | {
"ESOL (logS)": -8.253780200000001,
"LogP": 5.073320000000004,
"Molecular Weight": 417.35300000000007,
"QED": 0.6031511422355252
} | C19H17F6N3O | ['[8*]CC', '[9*]n1cc(C)nc1[14*]', '[8*]CC([8*])O', '[14*]c1cc([16*])c2cccc([16*])c2n1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[8*]CC([8*])O', '[9*]n1cc(C)nc1[14*]', ['8', '9']], ['[8*]CC', '[9*]n1cc(C)nc1[14*]', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])c2cccc([16*])c2n1', ['8', '14']], ['[8*]CC([8*])O', '[14*]c1cc([16*])c2cccc([16*])c2n1', ['8', '16']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])c2cccc([16*])c2n1', ['8', '16']]] |
CC(C)C(NC(=O)CNc1ccc(C(N)=O)cc1)c1ccccc1 | {
"ESOL (logS)": -8.3494214,
"LogP": 2.7109000000000005,
"Molecular Weight": 325.41200000000003,
"QED": 0.7315880953508376
} | C19H23N3O2 | ['[4*]C([8*])C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])C(C)C', '[16*]c1ccccc1', ['8', '16']]] |
c1ccc(CNc2nc(Cc3ccccc3)nc3ccsc23)cc1 | {
"ESOL (logS)": -8.348298800000002,
"LogP": 4.894200000000003,
"Molecular Weight": 331.4440000000001,
"QED": 0.5653805270014224
} | C20H17N3S | ['[16*]c1ccccc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc([14*])c2sccc2n1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2sccc2n1', ['5', '14']], ['[8*]C[8*]', '[14*]c1nc([14*])c2sccc2n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C1Nc2c(cccc2[N+](=O)[O-])C(=O)/C1=N/Nc1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -5.6693662,
"LogP": 2.1058999999999997,
"Molecular Weight": 355.266,
"QED": 0.6276318488598047
} | C15H9N5O6 | ['O=C1Nc2c(cccc2[N+](=O)[O-])C(=O)/C1=N/Nc1ccc([N+](=O)[O-])cc1'] | [] |
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12.O | {
"ESOL (logS)": -5.417359600000004,
"LogP": -2.427799999999996,
"Molecular Weight": 438.52800000000025,
"QED": 0.270646546793931
} | C15H26N4O7S2 | ['[8*][C@@H](C)O', '[11*]SC1=C(C(=O)O)N2C(=O)[C@H]([15*])[C@H]2[C@H]1C', '[13*][C@@H]1C[C@H]([15*])CN1', '[4*]C[8*]', '[5*]NS(N)(=O)=O', 'O'] | [['[4*]C[8*]', '[5*]NS(N)(=O)=O', ['4', '5']], ['[4*]C[8*]', '[13*][C@@H]1C[C@H]([15*])CN1', ['8', '13']], ['[8*][C@@H](C)O', '[11*]SC1=C(C(=O)O)N2C(=O)[C@H]([15*])[C@H]2[C@H]1C', ['8', '15']], ['[11*]SC1=C(C(=O)O)N2C(=O)[C@H]([15*])[C@H]2[C@H]1C', '[13*][C@@H]1C[C@H]([15*])CN1', ['11', '15']]] |
Cc1ccc(NC(=O)C(C)NC(=O)Nc2ccccc2)c(C)c1 | {
"ESOL (logS)": -6.575435200000001,
"LogP": 3.4521400000000018,
"Molecular Weight": 311.3850000000001,
"QED": 0.8090842781131554
} | C18H21N3O2 | ['[16*]c1ccc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['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*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
COc1ccc(C(=O)CNC(=O)CC(C)C)cc1C | {
"ESOL (logS)": -7.12832,
"LogP": 2.3486200000000004,
"Molecular Weight": 263.337,
"QED": 0.8014823673544903
} | C15H21NO3 | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[4*]CC([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC(C)C'] | [['[1*]C(=O)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
CCOC(=O)C(C)Sc1nc(-c2ccccn2)ncc1OC | {
"ESOL (logS)": -7.430460200000001,
"LogP": 2.5909000000000004,
"Molecular Weight": 319.3860000000001,
"QED": 0.4600284831355661
} | C15H17N3O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1ncc([16*])c([14*])n1', '[14*]c1ccccn1', '[3*]OC'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[14*]c1ncc([16*])c([14*])n1', ['3', '16']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ncc([16*])c([14*])n1', ['11', '14']], ['[14*]c1ncc([16*])c([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
COCCn1c(-c2ccc(OC)c(OC)c2)ccc(N)c1=O | {
"ESOL (logS)": -6.8144382,
"LogP": 1.7610999999999999,
"Molecular Weight": 304.34600000000006,
"QED": 0.8798283807524758
} | C16H20N2O4 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1c([14*])ccc(N)c1=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[9*]n1c([14*])ccc(N)c1=O', ['8', '9']], ['[9*]n1c([14*])ccc(N)c1=O', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CCOCC(=O)NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1 | {
"ESOL (logS)": -6.450305999999999,
"LogP": 0.9208999999999994,
"Molecular Weight": 320.34500000000014,
"QED": 0.8432964029623836
} | C16H20N2O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[10*]N1CC([15*])CC1=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc2c(c1)OCO2', ['10', '16']]] |
NC(=O)Nc1ccc(C(=O)NCc2ccc(F)cc2)cc1 | {
"ESOL (logS)": -5.6663918,
"LogP": 2.2463000000000006,
"Molecular Weight": 287.294,
"QED": 0.8054034138383369
} | C15H14FN3O2 | ['[1*]C(N)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COc1ccc(NC(=O)C(C)c2cccs2)cc1OC | {
"ESOL (logS)": -7.226231400000002,
"LogP": 3.507500000000002,
"Molecular Weight": 291.37200000000007,
"QED": 0.9167418322048154
} | C15H17NO3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[14*]c1cccs1', '[3*]OC'] | [['[1*]C(=O)C([8*])C', '[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']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C(=O)C([8*])C', '[14*]c1cccs1', ['8', '14']]] |
COC(=O)[C@@H](N)CCOc1cc(NC(=N)c2ccccn2)ccc1-c1ccc(-c2ccc(NC(=N)c3ccccn3)cc2OCC[C@@H](N)C(=O)OC)s1 | {
"ESOL (logS)": -18.324328200000004,
"LogP": 5.285440000000003,
"Molecular Weight": 736.855,
"QED": 0.04326146893828638
} | C38H40N8O6S | ['[3*]OC', '[1*]C(=O)[C@@H](N)CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]NC(=N)c1ccccn1', '[14*]c1ccc([14*])s1', '[16*]c1ccc([16*])c([16*])c1', '[5*]NC(=N)c1ccccn1', '[3*]O[3*]', '[1*]C(=O)[C@H](N)CC[4*]', '[3*]OC'] | [['[1*]C(=O)[C@@H](N)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@H](N)CC[4*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)[C@@H](N)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)[C@H](N)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3... |
Cn1c(NC(=O)NC(C(F)(F)F)C(F)(F)F)cc(=O)n(C)c1=O | {
"ESOL (logS)": -3.4570396,
"LogP": 0.6986999999999999,
"Molecular Weight": 348.20300000000003,
"QED": 0.7718767220125751
} | C10H10F6N4O3 | ['[14*]c1cc(=O)n(C)c(=O)n1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C(F)(F)F)C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C(F)(F)F)C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(=O)n(C)c(=O)n1C', ['5', '14']]] |
O=C(Nc1ccccc1)N(CCO)C1CCCCC1 | {
"ESOL (logS)": -5.9552536,
"LogP": 2.8455000000000013,
"Molecular Weight": 262.3529999999999,
"QED": 0.8763154138988201
} | C15H22N2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N([5*])[5*]', '[4*]CCO', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
COc1ccc(C)cc1N1/C(=N/C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 | {
"ESOL (logS)": -6.598716400000002,
"LogP": 2.6511200000000015,
"Molecular Weight": 396.5340000000001,
"QED": 0.7787718684191213
} | C18H24N2O4S2 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N1/C(=N/C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21'] | [['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N1/C(=N/C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21', '[16*]c1ccc(C)cc1[16*]', ['5', '16']]] |
CCCc1nc2c3cnn(-c4ccc(C)c(Cl)c4)c3ncn2n1 | {
"ESOL (logS)": -5.817941800000002,
"LogP": 3.3775200000000023,
"Molecular Weight": 326.791,
"QED": 0.5788011859456981
} | C16H15ClN6 | ['[8*]CCC', '[9*]n1ncc2c1ncn1nc([14*])nc21', '[16*]c1ccc(C)c(Cl)c1'] | [['[8*]CCC', '[9*]n1ncc2c1ncn1nc([14*])nc21', ['8', '14']], ['[9*]n1ncc2c1ncn1nc([14*])nc21', '[16*]c1ccc(C)c(Cl)c1', ['9', '16']]] |
CC(NC(=O)c1ccoc1)C(=O)NCc1ccnc(-n2cccn2)c1 | {
"ESOL (logS)": -6.671851,
"LogP": 1.295,
"Molecular Weight": 339.355,
"QED": 0.7045460296641027
} | C17H17N5O3 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[9*]n1cccn1'] | [['[1*]C([6*])=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']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']], ['[9*]n1cccn1', '[14*]c1cc([16*])ccn1',... |
COc1ccc(CCNC[C@H](O)c2cc(O)cc(O)c2)cc1 | {
"ESOL (logS)": -7.5492425999999995,
"LogP": 1.9720999999999993,
"Molecular Weight": 303.358,
"QED": 0.588004952139095
} | C17H21NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[C@@H]([8*])O', '[16*]c1cc(O)cc(O)c1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[C@@H]([8*])O', '[16*]c1cc(O)cc(O)c1', ['8', '16']]] |
O=C(NCCCO)Nc1ccc(OC2CCCC2)c(Cl)c1 | {
"ESOL (logS)": -7.817480400000001,
"LogP": 3.165300000000002,
"Molecular Weight": 312.797,
"QED": 0.7065846995948195
} | C15H21ClN2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCO', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']]] |
O=C(NC[C@H]1CCOC1)c1ccc(NC(=O)N2Cc3ccccc3C2)nc1 | {
"ESOL (logS)": -6.185038200000001,
"LogP": 2.395600000000001,
"Molecular Weight": 366.4210000000001,
"QED": 0.8703245851413933
} | C20H22N4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*][C@H]1CCOC1', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1Cc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2ccccc2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[15*][C@H]1CCOC1... |
Cc1n[nH]c(SCC(=O)c2ccc(Br)cc2)nc1=O | {
"ESOL (logS)": -5.9060690000000005,
"LogP": 2.21082,
"Molecular Weight": 340.20200000000006,
"QED": 0.6822162872583268
} | C12H10BrN3O2S | ['[14*]c1nc(=O)c(C)n[nH]1', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nc(=O)c(C)n[nH]1', ['11', '14']]] |
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