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(C#Cc2ccc(OCC(C)C)cc2)cc1 | {
"ESOL (logS)": -8.142300400000003,
"LogP": 4.318300000000004,
"Molecular Weight": 335.447,
"QED": 0.8265954223079376
} | C22H25NO2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccc(C#Cc2ccc([16*])cc2)cc1', '[3*]O[3*]', '[4*]CC(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#Cc2ccc([16*])cc2)cc1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[16*]c1ccc(C#Cc2ccc([16*])cc2)cc1', ['8', '16']]] |
CC1(C)Cc2c(-c3ccccc3)c(-c3ccccc3)c(CC(=O)O)n2C1 | {
"ESOL (logS)": -7.913585400000004,
"LogP": 5.031500000000005,
"Molecular Weight": 345.4420000000002,
"QED": 0.720308471586678
} | C23H23NO2 | ['[14*]c1c([16*])c([16*])c2n1CC(C)(C)C2', '[16*]c1ccccc1', '[16*]c1ccccc1', '[8*]CC(=O)O'] | [['[8*]CC(=O)O', '[14*]c1c([16*])c([16*])c2n1CC(C)(C)C2', ['8', '14']], ['[14*]c1c([16*])c([16*])c2n1CC(C)(C)C2', '[16*]c1ccccc1', ['16', '16']], ['[14*]c1c([16*])c([16*])c2n1CC(C)(C)C2', '[16*]c1ccccc1', ['16', '16']]] |
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(NC(=O)[C@@H](N)Cc4ccc(O)cc4)(C3)C1)C2)C(=O)O | {
"ESOL (logS)": -15.033589000000003,
"LogP": 2.7672000000000025,
"Molecular Weight": 636.8150000000003,
"QED": 0.18386252046851115
} | C34H44N4O6S | ['[11*]SC', '[4*]CC[C@H]([4*])C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C12CC3CC(C1)CC([15*])(C3)C2', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[C@H]([4*])C(=O)O', '[11*]SC', ['4', '11']], ... |
O=P(O)(O)C(Cc1ccc(-c2ccccc2)cc1)c1cccc2ccccc12 | {
"ESOL (logS)": -9.510127600000004,
"LogP": 5.968300000000005,
"Molecular Weight": 388.40300000000013,
"QED": 0.41432170442679334
} | C24H21O3P | ['[8*]CC([8*])P(=O)(O)O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[16*]c1cccc2ccccc12'] | [['[8*]CC([8*])P(=O)(O)O', '[16*]c1cccc2ccccc12', ['8', '16']], ['[8*]CC([8*])P(=O)(O)O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
C[C@H](OC(=O)c1ccc(CSc2nccn2C)o1)[C@H]1CCOC1 | {
"ESOL (logS)": -7.722696600000001,
"LogP": 2.887200000000001,
"Molecular Weight": 336.4130000000001,
"QED": 0.5968032394044125
} | C16H20N2O4S | ['[4*][C@H]([8*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nccn1C', '[15*][C@H]1CCOC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@H]([8*])C', ['3', '4']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*][C@H]([8*])C', '[15*][C@H]1CCOC1', ['8', '15']], ['[11*]S[11*]', '[14*]c1... |
Cc1cccc(C(=O)NCC(c2ccccc2)N2CCOCC2)c1O | {
"ESOL (logS)": -6.832092200000002,
"LogP": 2.5039200000000013,
"Molecular Weight": 340.4230000000002,
"QED": 0.8778871976994534
} | C20H24N2O3 | ['[16*]c1cccc(C)c1O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[16*]c1ccccc1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1O', ['6', '16']], ['[4*]CC([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(NC(=O)c2cccc(CN3CCCN(Cc4cccc(O)c4)CC3)c2)cc1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -10.457528800000004,
"LogP": 5.294120000000005,
"Molecular Weight": 543.5860000000004,
"QED": 0.39119193765845917
} | C29H32F3N3O4 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccc(O)c1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*... |
Cc1ccsc1C(=O)NCCC(=O)Nc1ccccn1 | {
"ESOL (logS)": -6.3304076,
"LogP": 2.21012,
"Molecular Weight": 289.36,
"QED": 0.8862043072164881
} | C14H15N3O2S | ['[14*]c1sccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sccc1C', ['6', '14']]] |
O=C(NCc1cccc(COCc2ccco2)c1)c1ccc(=O)[nH]c1 | {
"ESOL (logS)": -8.3691116,
"LogP": 2.6147,
"Molecular Weight": 338.363,
"QED": 0.6934436671897597
} | C19H18N2O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccco1', '[16*]c1ccc(=O)[nH]c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[... |
C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1 | {
"ESOL (logS)": -10.097528200000006,
"LogP": 5.506200000000005,
"Molecular Weight": 572.6810000000004,
"QED": 0.3304835968437711
} | C33H37FN4O4 | ['[10*]N1C[C@H](C)[C@@H]([13*])OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O', '[8*][C@H](C)CO', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[8*][C@H](C)CO', '[10*]N1C[C@H](C)[C@@H]([13*])OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O', ['8', '10']], ['[4*]C[8*]', '[10*]N1C[C@H](C)[C@@H](... |
CC(C(=O)NC1CCCCC1)N(c1ccccc1)S(C)(=O)=O | {
"ESOL (logS)": -6.730265200000002,
"LogP": 2.29,
"Molecular Weight": 324.4460000000001,
"QED": 0.9034696748986986
} | C16H24N2O3S | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[15*]C1CCCCC1', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
O=C(NCc1scnc1-c1ccccc1)c1ccon1 | {
"ESOL (logS)": -5.891736600000001,
"LogP": 2.7281000000000004,
"Molecular Weight": 285.32800000000003,
"QED": 0.7999724088891479
} | C14H11N3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncsc1[14*]', '[16*]c1ccccc1', '[14*]c1ccon1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccon1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ncsc1[14*]', ['8', '14']], ['[14*]c1ncsc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
Cc1nc(N2CCOCC2)ncc1-c1ccnc(N2CCOCC2)n1 | {
"ESOL (logS)": -4.2314872,
"LogP": 0.9152199999999995,
"Molecular Weight": 342.4030000000002,
"QED": 0.8148118889696929
} | C17H22N6O2 | ['[14*]c1ncc([16*])c(C)n1', '[5*]N1CCOCC1', '[14*]c1ccnc([14*])n1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1ncc([16*])c(C)n1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[14*]c1ccnc([14*])n1', '[14*]c1ncc([16*])c(C)n1', ['14', '16']]] |
COC(=O)c1ccccc1NC(=O)c1scnc1C1CC1 | {
"ESOL (logS)": -6.206023000000001,
"LogP": 3.059400000000001,
"Molecular Weight": 302.3550000000001,
"QED": 0.8813451826389174
} | C15H14N2O3S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O | {
"ESOL (logS)": -15.340477800000006,
"LogP": 0.8240000000000121,
"Molecular Weight": 990.2189999999998,
"QED": 0.07910384680420195
} | C48H63N9O10S2 | ['[4*][C@H](C(=O)O)C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N2CCc3ccccc3[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[5*]N[5*]', '[1*]C(=O)[C@H](C)N', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]CCCCN', '[8*]C[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C(=O)O)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N2CCc3ccccc3[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', ['5', '15']], ['[1*]C([6*])=O', '[13*][C... |
COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C3CCCC3)cc(N3CCCCS3(=O)=O)c2F)c1 | {
"ESOL (logS)": -15.726183000000002,
"LogP": 5.648800000000006,
"Molecular Weight": 651.8450000000003,
"QED": 0.23382769304994486
} | C36H46FN3O5S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C([8*])(C)C', '[5*]N[5*]', '[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c(F)c([16*])c1', '[15*]C1CCCC1', '[5*]N1CCCCS1(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCS1(=O)=O', '[16*]c1cc([16*])c(F)c([16*])c1',... |
Cc1n[nH]c(C)c1Cn1cnc(-c2ccccc2)c1-c1ccco1 | {
"ESOL (logS)": -7.088910200000002,
"LogP": 4.198340000000003,
"Molecular Weight": 318.38000000000005,
"QED": 0.613295118727679
} | C19H18N4O | ['[16*]c1c(C)n[nH]c1C', '[8*]C[8*]', '[9*]n1cnc([14*])c1[14*]', '[16*]c1ccccc1', '[14*]c1ccco1'] | [['[8*]C[8*]', '[9*]n1cnc([14*])c1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1c(C)n[nH]c1C', ['8', '16']], ['[9*]n1cnc([14*])c1[14*]', '[14*]c1ccco1', ['14', '14']], ['[9*]n1cnc([14*])c1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
CCNC(=O)c1ccc(Cl)cc1NC(=O)Cc1ccc(OC)cc1 | {
"ESOL (logS)": -8.166331800000002,
"LogP": 3.2795000000000023,
"Molecular Weight": 346.814,
"QED": 0.8430771434306412
} | C18H19ClN2O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([... |
Cc1ccccc1CN(Cc1cccnc1)C(=S)Nc1cccc(Cl)c1Cl | {
"ESOL (logS)": -9.764030000000002,
"LogP": 6.096020000000003,
"Molecular Weight": 416.37700000000007,
"QED": 0.5092780961427954
} | C21H19Cl2N3S | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]NC(=S)N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[16*]c1cccc(Cl)c1Cl'] | [['[4*]C[8*]', '[5*]NC(=S)N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]NC(=S)N([5*])[5*]', ['4', '5']], ['[5*]NC(=S)N([5*])[5*]', '[16*]c1cccc(Cl)c1Cl', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=[N+]([O-])/C(=C\c1ccoc1)C1=NCCN1Cc1ccc(Cl)nc1 | {
"ESOL (logS)": -7.008768400000001,
"LogP": 2.8599000000000006,
"Molecular Weight": 332.747,
"QED": 0.47723319338787834
} | C15H13ClN4O3 | ['[5*]N1CCN=C1C(=[7*])[N+](=O)[O-]', '[7*]=Cc1ccoc1', '[4*]C[8*]', '[16*]c1ccc(Cl)nc1'] | [['[4*]C[8*]', '[5*]N1CCN=C1C(=[7*])[N+](=O)[O-]', ['4', '5']], ['[5*]N1CCN=C1C(=[7*])[N+](=O)[O-]', '[7*]=Cc1ccoc1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc(Cl)nc1', ['8', '16']]] |
O=C(NCCC1=CCCCC1)c1ccc(F)cc1 | {
"ESOL (logS)": -6.372320600000002,
"LogP": 3.4460000000000024,
"Molecular Weight": 247.313,
"QED": 0.8111820962681873
} | C15H18FNO | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC1=CCCCC1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC1=CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]13OC(c4ccc(Cl)cc4)O[C@H]1/C(=C/c1ccc(Cl)cc1)C(=O)[C@@]23C | {
"ESOL (logS)": -8.245948600000006,
"LogP": 6.346500000000006,
"Molecular Weight": 525.4280000000002,
"QED": 0.33809588050415834
} | C29H26Cl2O5 | ['[7*]=C1C(=O)[C@@]2(C)[C@@H]3OC(=O)C(=C)[C@@H]3CC[C@H](C)[C@@]23OC([13*])O[C@@H]13', '[16*]c1ccc(Cl)cc1', '[7*]=Cc1ccc(Cl)cc1'] | [['[7*]=C1C(=O)[C@@]2(C)[C@@H]3OC(=O)C(=C)[C@@H]3CC[C@H](C)[C@@]23OC([13*])O[C@@H]13', '[7*]=Cc1ccc(Cl)cc1', ['7', '7']], ['[7*]=C1C(=O)[C@@]2(C)[C@@H]3OC(=O)C(=C)[C@@H]3CC[C@H](C)[C@@]23OC([13*])O[C@@H]13', '[16*]c1ccc(Cl)cc1', ['13', '16']]] |
Cc1ccn2cc(-c3cccc(S(=O)(=O)N4CCCC4)c3)nc2c1 | {
"ESOL (logS)": -5.8622618000000015,
"LogP": 3.0942200000000017,
"Molecular Weight": 341.43600000000015,
"QED": 0.7354765171497288
} | C18H19N3O2S | ['[14*]c1cn2ccc(C)cc2n1', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[14*]c1cn2ccc(C)cc2n1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['14', '16']]] |
COC(=O)C(CC(C)C)NC(=O)C(N)Cc1ccc(OCc2ccccc2)cc1 | {
"ESOL (logS)": -11.0374776,
"LogP": 2.8393000000000006,
"Molecular Weight": 398.5030000000001,
"QED": 0.6007673025989927
} | C23H30N2O4 | ['[3*]OC', '[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C(N)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])CC(C)C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(N)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', ... |
NCCCCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(C=Cc3ccccc32)CC1 | {
"ESOL (logS)": -11.715357800000003,
"LogP": 4.094400000000003,
"Molecular Weight": 499.65900000000033,
"QED": 0.3334511890603718
} | C30H37N5O2 | ['[4*]CCCCCN', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC2(C=Cc3ccccc32)CC1'] | [['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC2(C=Cc3ccccc32)CC1', ['1', '5']], ['[4*]CCCCCN', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', ['8',... |
O=C(NC[C@@H]1C[C@]12CCc1ccccc12)C1(c2ccccc2)CCOCC1 | {
"ESOL (logS)": -7.208920000000004,
"LogP": 3.755100000000003,
"Molecular Weight": 361.48500000000024,
"QED": 0.9005440716068327
} | C24H27NO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*][C@@H]1C[C@]12CCc1ccccc12', '[15*]C1([15*])CCOCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', ['6', '15']], ['[4*]C[8*]', '[15*][C@@H]1C[C@]12CCc1ccccc12', ['8', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccccc1', ['15', '16']]] |
Cc1ccc(OCc2ccon2)c(C(=O)Nc2ccncc2)c1 | {
"ESOL (logS)": -7.083686600000002,
"LogP": 3.2093200000000017,
"Molecular Weight": 309.32500000000005,
"QED": 0.782770747490011
} | C17H15N3O3 | ['[16*]c1ccc(C)cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccon1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccon1', ['8', '14']]] |
CSc1cccc(CN(C(=O)[C@H]2C[NH2+]CCO2)C(C)C)c1 | {
"ESOL (logS)": -5.892472,
"LogP": 1.1077,
"Molecular Weight": 309.455,
"QED": 0.8289087402525154
} | C16H25N2O2S+ | ['[11*]SC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[13*][C@H]1C[NH2+]CCO1', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@H]1C[NH2+]CCO1', ['6', '13']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[11*]SC', '[16*]c1cccc([16*])c1', ['11', '16']]] |
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -0.8715189999999995,
"LogP": -1.9800000000000006,
"Molecular Weight": 267.245,
"QED": 0.49051986767922323
} | C10H13N5O4 | ['[9*]n1cnc2c(N)ncnc21', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@@H]1O', '[8*]CO'] | [['[8*]CO', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@@H]1O', ['8', '13']], ['[9*]n1cnc2c(N)ncnc21', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@@H]1O', ['9', '13']]] |
O=C(NC1CC1)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1 | {
"ESOL (logS)": -7.705394000000001,
"LogP": 3.4525000000000023,
"Molecular Weight": 374.245,
"QED": 0.8698441523107214
} | C15H13Cl2NO4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[14*]c1ccc([14*])o1', '[8*]CS(=O)(=O)c1c(Cl)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]CS(=O)(=O)c1c(Cl)cccc1Cl', '[14*]c1ccc([14*])o1', ['8', '14']]] |
CC1=C(N2CCC3(CCN(C(CO)Cc4ccc5c(c4C)COC5=O)CC3)C2=O)COC1 | {
"ESOL (logS)": -7.187485600000003,
"LogP": 2.18752,
"Molecular Weight": 440.54000000000036,
"QED": 0.7074717425633805
} | C25H32N2O5 | ['[5*]N1CCC2(CC1)CCN(C1=C(C)COC1)C2=O', '[4*]C(C[8*])CO', '[16*]c1ccc2c(c1C)COC2=O'] | [['[4*]C(C[8*])CO', '[5*]N1CCC2(CC1)CCN(C1=C(C)COC1)C2=O', ['4', '5']], ['[4*]C(C[8*])CO', '[16*]c1ccc2c(c1C)COC2=O', ['8', '16']]] |
Cc1cccc(Cl)c1OC1CN(C(C)c2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)C1 | {
"ESOL (logS)": -7.816382600000003,
"LogP": 3.2571200000000013,
"Molecular Weight": 443.9350000000003,
"QED": 0.6510810351514602
} | C22H26ClN5O3 | ['[16*]c1c(C)cccc1Cl', '[3*]O[3*]', '[5*]N1CC([15*])C1', '[4*]C([8*])C', '[9*]n1ncc2c(=O)[nH]c([14*])nc21', '[15*]C1CCOCC1'] | [['[3*]O[3*]', '[5*]N1CC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1c(C)cccc1Cl', ['3', '16']], ['[4*]C([8*])C', '[5*]N1CC([15*])C1', ['4', '5']], ['[4*]C([8*])C', '[9*]n1ncc2c(=O)[nH]c([14*])nc21', ['8', '14']], ['[9*]n1ncc2c(=O)[nH]c([14*])nc21', '[15*]C1CCOCC1', ['9', '15']]] |
C[C@@]12CC[C@H]3[C@]4(C)CCC[C@@]5(C)C(=O)OCC[N+](C)(C)CCCCCCCCC[N+](C)(C)CCOC(=O)[C@]6(C)CCC[C@]7(C)[C@@H]6CC[C@@]68C[C@@H](OC(=O)CCCCCCCCC(=O)O[C@@H]1C[C@@]3(CC[C@@H]45)C2)[C@@](C)(CC[C@@H]76)C8.[Br-].[Br-] | {
"ESOL (logS)": -12.344699600000004,
"LogP": 8.528300000000014,
"Molecular Weight": 1235.4629999999993,
"QED": 0.13524961085307954
} | C67H114Br2N2O8 | ['C[C@@]12CC[C@@H]3[C@]4(CC[C@H]5[C@@]3(C)CCC[C@@]5(C)C(=O)OCC[N+](C)(C)CCCCCCCCC[N+](C)(C)CCOC(=O)[C@]3(C)CCC[C@@]5(C)[C@@H]6CC[C@@]7(C)C[C@]6(CC[C@@H]53)C[C@H]7OC(=O)CCCCCCCCC(=O)O[C@@H]1C4)C2', '[Br-]', '[Br-]'] | [] |
CCN(CCO)C(=O)c1cc(OC)c(C)c(OC)c1 | {
"ESOL (logS)": -6.531385599999999,
"LogP": 1.4666199999999998,
"Molecular Weight": 267.32499999999993,
"QED": 0.8475756127683728
} | C14H21NO4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C([6*])=O', '[16*]c1cc([16*])c(C)c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(C)c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(C)c([16*])c1', ['6', '16']]... |
CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 | {
"ESOL (logS)": -7.370756799999999,
"LogP": 1.7662399999999998,
"Molecular Weight": 425.48800000000006,
"QED": 0.6015596368080378
} | C17H19N3O6S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1sc(C)c(C)c1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1sc(C)c(C)c1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sc(C)c... |
CCCO/N=C/COc1ccc(CC(CC)CC)cc1 | {
"ESOL (logS)": -11.569524600000001,
"LogP": 4.456500000000004,
"Molecular Weight": 277.40799999999996,
"QED": 0.3590562340633777
} | C17H27NO2 | ['[4*]CCC', '[3*]O/N=C/C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]CC(CC)CC'] | [['[3*]O/N=C/C[4*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[3*]O/N=C/C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC(CC)CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C#CCN1CCC(C(=O)N(C)Cc2cc(OC)ccc2OC)CC1 | {
"ESOL (logS)": -7.3293156,
"LogP": 2.0073999999999996,
"Molecular Weight": 330.4280000000001,
"QED": 0.7484589914666084
} | C19H26N2O3 | ['[4*]CC#C', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC#C', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]',... |
O=C(Nc1cnccn1)c1ccncc1Br | {
"ESOL (logS)": -3.9088334000000002,
"LogP": 1.8863999999999999,
"Molecular Weight": 279.097,
"QED": 0.9110095466811118
} | C10H7BrN4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cnccn1', '[16*]c1ccncc1Br'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cnccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccncc1Br', ['6', '16']]] |
O=C(O)/C=C\C(=O)Nc1cccc(C(=O)Nc2cccc(O)c2)c1 | {
"ESOL (logS)": -6.4361036,
"LogP": 2.2237999999999998,
"Molecular Weight": 326.30800000000005,
"QED": 0.6288227789056919
} | C17H14N2O5 | ['[7*]=CC(=O)O', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(O)c1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(O)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[7*]=CC(=O)O', '[1*]C(=O)C=[7*]', ['7', '7']]] |
Cc1ccc(O)cc1NCc1ccc2[nH]ccc2c1 | {
"ESOL (logS)": -5.684598,
"LogP": 3.7940200000000015,
"Molecular Weight": 252.317,
"QED": 0.6637843877411906
} | C16H16N2O | ['[16*]c1cc(O)ccc1C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2[nH]ccc2c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(O)ccc1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc2[nH]ccc2c1', ['8', '16']]] |
COCC(C)NC(=O)CSc1nncn1C(C)C | {
"ESOL (logS)": -6.9411048,
"LogP": 1.1021999999999992,
"Molecular Weight": 272.374,
"QED": 0.7528232155972012
} | C11H20N4O2S | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1cnnc1[14*]', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)C', '[9*]n1cnnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
CCOC1OCCCC1Br | {
"ESOL (logS)": -3.6957416,
"LogP": 1.9229,
"Molecular Weight": 209.08300000000003,
"QED": 0.6465864404977529
} | C7H13BrO2 | ['[4*]CC', '[3*]O[3*]', '[13*]C1OCCCC1Br'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[13*]C1OCCCC1Br', ['3', '13']]] |
Nc1cc(F)ccc1NC(=O)c1cccc(Br)c1 | {
"ESOL (logS)": -5.1289566,
"LogP": 3.4227000000000016,
"Molecular Weight": 309.13800000000003,
"QED": 0.835202247138432
} | C13H10BrFN2O | ['[16*]c1ccc(F)cc1N', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(Br)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1N', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(Br)c1', ['6', '16']]] |
Cc1cccc([C@H](N)C2([NH+]3CCCCC3)CCCC2)c1 | {
"ESOL (logS)": -5.054497399999999,
"LogP": 2.3764199999999995,
"Molecular Weight": 273.44399999999996,
"QED": 0.8700784841150723
} | C18H29N2+ | ['[16*]c1cccc(C)c1', '[8*]C([8*])N', '[15*]C1([15*])CCCC1', '[5*][NH+]1CCCCC1'] | [['[15*]C1([15*])CCCC1', '[5*][NH+]1CCCCC1', ['4', '5']], ['[8*]C([8*])N', '[15*]C1([15*])CCCC1', ['8', '15']], ['[8*]C([8*])N', '[16*]c1cccc(C)c1', ['8', '16']]] |
CCCS(=O)(=O)NC(=O)c1cc(C)n(-c2ccccc2)n1 | {
"ESOL (logS)": -6.0894265999999995,
"LogP": 1.6503199999999998,
"Molecular Weight": 307.375,
"QED": 0.9104251402233091
} | C14H17N3O3S | ['[12*]S(=O)(=O)CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])cc1C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1C', ['6', '14']], ['[9*]n1nc([14*])cc1C', '[16*]c1ccccc1', ['9', '16']]] |
Cn1cnc(CNC(=O)c2c3ccccc3cc3ccccc23)n1 | {
"ESOL (logS)": -5.613901800000001,
"LogP": 3.0515000000000017,
"Molecular Weight": 316.36400000000003,
"QED": 0.5909965151951745
} | C19H16N4O | ['[14*]c1ncn(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c2ccccc2cc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c2ccccc2cc2ccccc12', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']]] |
CC(C)NC(=O)c1cc(=O)c(OCc2ccccc2F)co1 | {
"ESOL (logS)": -6.675434000000001,
"LogP": 2.496100000000001,
"Molecular Weight": 305.305,
"QED": 0.9212370212847687
} | C16H16FNO4 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(=O)c([16*])co1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c([16*])co1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c([16*])co1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@@H](C(=O)O)[N+](C)(C)C1.[Cl-] | {
"ESOL (logS)": -15.566762200000001,
"LogP": 2.3168000000000015,
"Molecular Weight": 434.06100000000015,
"QED": 0.230317555045062
} | C23H44ClNO4 | ['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', '[13*][C@@H]1C[C@@H]([15*])C[N+]1(C)C', '[6*]C(=O)O', '[Cl-]'] | [['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1C[C@@H]([15*])C[N+]1(C)C', ['3', '15']], ['[6*]C(=O)O', '[13*][C@@H]1C[C@@H]([15*])C[N+]1(C)C', ['6', '13']]] |
O=C(NCc1ccc2c(c1)OCO2)c1cc2c(cn1)OCC2 | {
"ESOL (logS)": -4.5688236,
"LogP": 1.6752,
"Molecular Weight": 298.29800000000006,
"QED": 0.9332527358804581
} | C16H14N2O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[14*]c1cc2c(cn1)OCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(cn1)OCC2', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
COCCNc1nc(C)nc2c1nc(-c1ccccc1)n2C1CCN(Cc2ccccc2)C1 | {
"ESOL (logS)": -10.689338000000003,
"LogP": 4.307020000000003,
"Molecular Weight": 442.56700000000023,
"QED": 0.4103609226087125
} | C26H30N6O | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[9*]n1c([14*])nc2c([14*])nc(C)nc21', '[16*]c1ccccc1', '[5*]N1CCC([15*])C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2c([14*])nc(C)nc21', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c([14*])nc2c([14*])nc(C)nc21', '[5*]N1CCC([15*])C1', ['9', '15']], ['[9*... |
O=C(/C=C/c1ccccc1)Nc1sc2c(c1C(=O)O)CCC2 | {
"ESOL (logS)": -6.672690600000002,
"LogP": 3.5869000000000018,
"Molecular Weight": 313.3780000000001,
"QED": 0.8477806915528283
} | C17H15NO3S | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC2', '[6*]C(=O)O'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC2', ['5', '14']], ['[6*]C(=O)O', '[14*]c1sc2c(c1[16*])CCC2', ['6', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', ['7', '7']]] |
COc1ccc(OCc2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2ccc(C)cc2)cc1 | {
"ESOL (logS)": -11.699805400000006,
"LogP": 5.234820000000005,
"Molecular Weight": 500.62400000000025,
"QED": 0.3085287481658969
} | C28H28N4O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[9*]n1c([14*])nnc1[... |
Cc1cc(-c2ccc(C#N)c(N(C)C)n2)ccc1F | {
"ESOL (logS)": -4.679129200000001,
"LogP": 3.1338000000000017,
"Molecular Weight": 255.29599999999996,
"QED": 0.827285442225904
} | C15H14FN3 | ['[16*]c1ccc(F)c(C)c1', '[14*]c1ccc(C#N)c([14*])n1', '[5*]N(C)C'] | [['[5*]N(C)C', '[14*]c1ccc(C#N)c([14*])n1', ['5', '14']], ['[14*]c1ccc(C#N)c([14*])n1', '[16*]c1ccc(F)c(C)c1', ['14', '16']]] |
CC(=O)c1ccc(OC(=O)c2cccc3c2OCC(=O)N3)c(C)c1 | {
"ESOL (logS)": -5.4120476,
"LogP": 2.74772,
"Molecular Weight": 325.32,
"QED": 0.5329467409483691
} | C18H15NO5 | ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc2c1OCC(=O)N2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2c1OCC(=O)N2', ['6', '16']]] |
COC(=O)CCCC1=CC2=CC(=O)C(C)(O)C(=O)C2=CO1 | {
"ESOL (logS)": -4.7530264,
"LogP": 0.9568999999999999,
"Molecular Weight": 292.28700000000003,
"QED": 0.6128181286822848
} | C15H16O6 | ['[3*]OC', '[1*]C(=O)CCCC1=CC2=CC(=O)C(C)(O)C(=O)C2=CO1'] | [['[1*]C(=O)CCCC1=CC2=CC(=O)C(C)(O)C(=O)C2=CO1', '[3*]OC', ['1', '3']]] |
O=C(Nc1ccnn1C1CCN(Cc2ccc(OC(F)F)cc2)CC1)C1CCCC1 | {
"ESOL (logS)": -10.022314600000005,
"LogP": 4.450300000000004,
"Molecular Weight": 418.4880000000002,
"QED": 0.7217828959911956
} | C22H28F2N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)F', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nccc1[14*]', '[5... |
Cc1ccc(COc2ccc(C#N)cc2)cc1 | {
"ESOL (logS)": -5.4830960000000015,
"LogP": 3.445700000000002,
"Molecular Weight": 223.27500000000003,
"QED": 0.798033594083279
} | C15H13NO | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CCc1cnc(CNc2cc(OC)ccc2OC(F)F)o1 | {
"ESOL (logS)": -8.652624800000002,
"LogP": 3.459100000000002,
"Molecular Weight": 298.289,
"QED": 0.8480292792085371
} | C14H16F2N2O3 | ['[8*]CC', '[14*]c1cnc([14*])o1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC(F)F'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[8*]CC', '[14*]c1cnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cnc([14*])o1', ['8', '14']]] |
COc1ccc(C(C)(C)C)cc1C(=O)CCC(N)=O | {
"ESOL (logS)": -6.446456400000001,
"LogP": 2.4409,
"Molecular Weight": 263.33699999999993,
"QED": 0.8294267031588388
} | C15H21NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(C)(C)C', '[6*]C(=O)CCC(N)=O'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)CCC(N)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CN(CCN1CCCC1=O)S(=O)(=O)CC1CCCC1 | {
"ESOL (logS)": -6.5383385999999994,
"LogP": 1.0605999999999995,
"Molecular Weight": 288.41300000000007,
"QED": 0.7341459812024205
} | C13H24N2O3S | ['[5*]N([5*])C', '[4*]CC[8*]', '[10*]N1CCCC1=O', '[8*]CS([12*])(=O)=O', '[15*]C1CCCC1'] | [['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[4*]CC[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[8*]CS([12*])(=O)=O', '[15*]C1CCCC1', ['8', '15']]] |
O=C(c1ccc2sncc2c1)N1CCc2ccccc2C1 | {
"ESOL (logS)": -4.408873800000001,
"LogP": 3.4948000000000015,
"Molecular Weight": 294.3790000000001,
"QED": 0.6880316358677736
} | C17H14N2OS | ['[1*]C([6*])=O', '[16*]c1ccc2sncc2c1', '[5*]N1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2sncc2c1', ['6', '16']]] |
CC(C)(C(=O)NCC(=O)NC1CC1)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -5.8299386,
"LogP": 1.1301999999999994,
"Molecular Weight": 318.3730000000001,
"QED": 0.8531407159514045
} | C17H22N2O4 | ['[1*]C(=O)C([8*])(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C([8*])(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C([8*])(C)C', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
COc1ccc(/C=C/C(=O)c2cc3c(cc2OC)OCS3)cc1 | {
"ESOL (logS)": -7.792408800000002,
"LogP": 4.041900000000004,
"Molecular Weight": 328.389,
"QED": 0.6120550147715447
} | C18H16O4S | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[6*]C(=O)C=[7*]', '[16*]c1cc2c(cc1[16*])SCO2', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])SCO2', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1cc2c(cc1[16*])SCO2', ['6', '16']], ['[7*]=Cc1ccc([16*])cc1', '[6*]C(=O)C=[7*]', ['7', '7']]] |
CCn1c(=O)c2c(C)[nH]nc2c2cc3c(cc21)CN(S(=O)(=O)CCN)CC3 | {
"ESOL (logS)": -5.223995800000001,
"LogP": 0.8527200000000003,
"Molecular Weight": 389.4810000000002,
"QED": 0.6866612860354112
} | C18H23N5O3S | ['[8*]CC', '[5*]N1CCc2cc3c4n[nH]c(C)c4c(=O)n([9*])c3cc2C1', '[12*]S(=O)(=O)CCN'] | [['[5*]N1CCc2cc3c4n[nH]c(C)c4c(=O)n([9*])c3cc2C1', '[12*]S(=O)(=O)CCN', ['5', '12']], ['[8*]CC', '[5*]N1CCc2cc3c4n[nH]c(C)c4c(=O)n([9*])c3cc2C1', ['8', '9']]] |
COc1ccc(-c2nc(CC(=O)NC(C)C)cs2)cc1OC | {
"ESOL (logS)": -7.6940388,
"LogP": 2.894400000000001,
"Molecular Weight": 320.41400000000004,
"QED": 0.8888620485140826
} | C16H20N2O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C(C)C', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[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(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16'... |
Cc1nn(CN2CC[C@H]([NH+]3CCCC3)C2)c(=S)s1 | {
"ESOL (logS)": -3.870460699999999,
"LogP": 0.6930099999999997,
"Molecular Weight": 285.46199999999993,
"QED": 0.827691464220207
} | C12H21N4S2+ | ['[9*]n1nc(C)sc1=S', '[8*]CN1CC[C@H]([15*])C1', '[5*][NH+]1CCCC1'] | [['[5*][NH+]1CCCC1', '[8*]CN1CC[C@H]([15*])C1', ['5', '15']], ['[8*]CN1CC[C@H]([15*])C1', '[9*]n1nc(C)sc1=S', ['8', '9']]] |
Cc1nc2cc(NC(=O)CCCn3c(C)csc3=O)ccc2[nH]1 | {
"ESOL (logS)": -6.904319800000001,
"LogP": 2.821840000000001,
"Molecular Weight": 330.413,
"QED": 0.7547293244532028
} | C16H18N4O2S | ['[16*]c1ccc2[nH]c(C)nc2c1', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[9*]n1c(C)csc1=O'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2[nH]c(C)nc2c1', ['5', '16']], ['[1*]C(=O)CCC[8*]', '[9*]n1c(C)csc1=O', ['8', '9']]] |
O=S(=O)(Nc1ccc(O)c(Sc2ncn[nH]2)c1)c1cccc2ccccc12 | {
"ESOL (logS)": -7.6942728,
"LogP": 3.615500000000001,
"Molecular Weight": 398.4690000000001,
"QED": 0.4432926674238844
} | C18H14N4O3S2 | ['[12*]S(=O)(=O)c1cccc2ccccc12', '[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', '[11*]S[11*]', '[14*]c1ncn[nH]1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2ccccc12', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1ncn[nH]1', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc(O)c([16*])c1', ['11', '16']]] |
COC(=O)c1cc2c(=O)n(-c3ccc(C(C)=O)cc3)ccc2nc1C | {
"ESOL (logS)": -5.439843000000001,
"LogP": 2.683320000000001,
"Molecular Weight": 336.34700000000004,
"QED": 0.5426600770950814
} | C19H16N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1ccc2nc(C)c([16*])cc2c1=O', '[16*]c1ccc([16*])cc1', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[9*]n1ccc2nc(C)c([16*])cc2c1=O', ['6', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1ccc2nc(C)c([16*])cc2c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C([O-])[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1nc(-c2ccc(F)cc2)cs1 | {
"ESOL (logS)": -5.3265556,
"LogP": 1.2071999999999996,
"Molecular Weight": 359.358,
"QED": 0.828747178698872
} | C17H12FN2O4S- | ['[6*]C(=O)[O-]', '[15*][C@@H]1[C@@H]([15*])[C@H]2C=C[C@@H]1O2', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[6*]C(=O)[O-]', '[15*][C@@H]1[C@@H]([15*])[C@H]2C=C[C@@H]1O2', ['6', '15']], ['[1*]C([6*])=O', '[15*][C@@H]1[C@@H]([15*])[C@H]2C=C[C@@H]1O2', ['6', '15']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1cc(NCCCn2ccc3ccccc32)n2nc(C)cc2n1 | {
"ESOL (logS)": -7.520269600000002,
"LogP": 3.803040000000002,
"Molecular Weight": 319.41200000000015,
"QED": 0.5691472776628178
} | C19H21N5 | ['[14*]c1cc(C)nc2cc(C)nn12', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ccc2ccccc21'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc2cc(C)nn12', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1ccc2ccccc21', ['8', '9']]] |
Cc1ccc(F)c(S(=O)(=O)NCc2cnn(C)c2)c1 | {
"ESOL (logS)": -5.074689200000001,
"LogP": 1.3461200000000002,
"Molecular Weight": 283.32800000000003,
"QED": 0.9208162607553826
} | C12H14FN3O2S | ['[12*]S(=O)(=O)c1cc(C)ccc1F', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)ccc1F', ['5', '12']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CCn1c(CO)nc2cc(S(=O)(=O)N(C)C)ccc21 | {
"ESOL (logS)": -4.6640326000000005,
"LogP": 0.7988,
"Molecular Weight": 283.353,
"QED": 0.9002297952391124
} | C12H17N3O3S | ['[8*]CC', '[9*]n1c([14*])nc2cc(S([12*])(=O)=O)ccc21', '[8*]CO', '[5*]N(C)C'] | [['[5*]N(C)C', '[9*]n1c([14*])nc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[8*]CC', '[9*]n1c([14*])nc2cc(S([12*])(=O)=O)ccc21', ['8', '9']], ['[8*]CO', '[9*]n1c([14*])nc2cc(S([12*])(=O)=O)ccc21', ['8', '14']]] |
CCOC(=O)c1sc(NC(=O)CC(C)C)c(C(N)=O)c1C | {
"ESOL (logS)": -7.2143578,
"LogP": 2.31672,
"Molecular Weight": 312.3910000000001,
"QED": 0.7873999794434382
} | C14H20N2O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc([14*])c(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)CC(C)C', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1sc([14*])c(C)c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc([14*])c(C)c1[16*]', ['6', '14']], ['[6*]C(N)=O', '[14*]c1sc([14*])c(C)c1[16*]', ['6', '16']]] |
COc1cccc(CCNC(=O)N[C@@H](Cc2cc(Br)c(O)c(Br)c2)C(=O)N[C@H](CCCCN)C(=O)N2CCN(c3ccncc3)CC2)c1 | {
"ESOL (logS)": -17.331265999999996,
"LogP": 3.7364000000000015,
"Molecular Weight": 789.5699999999993,
"QED": 0.14573206941809047
} | C34H43Br2N7O5 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1cc(Br)c(O)c(Br)c1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCCCN', '[5*]N1CCN([5*])CC1', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCCCN', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([... |
Cc1ncsc1C(=O)Nc1scc(C2CCCCC2)c1C(N)=O | {
"ESOL (logS)": -6.9692918000000015,
"LogP": 3.911920000000001,
"Molecular Weight": 349.48100000000017,
"QED": 0.8772685753667153
} | C16H19N3O2S2 | ['[14*]c1scnc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1scc([16*])c1[16*]', '[15*]C1CCCCC1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1scc([16*])c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1scnc1C', ['6', '14']], ['[6*]C(N)=O', '[14*]c1scc([16*])c1[16*]', ['6', '16']], ['[15*]C1CCCCC1', '[14*]c1scc([16*])c1[16*]', ['15', '16']]] |
Cc1ccc(OCC(=O)N2N=C(c3ccccc3)CC2(O)c2ccccc2)cc1 | {
"ESOL (logS)": -8.035099800000001,
"LogP": 3.8557200000000025,
"Molecular Weight": 386.4510000000001,
"QED": 0.7243795065131634
} | C24H22N2O3 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]CC(=O)N1N=C(c2ccccc2)CC1([13*])O', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC(=O)N1N=C(c2ccccc2)CC1([13*])O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CC(=O)N1N=C(c2ccccc2)CC1([13*])O', '[16*]c1ccccc1', ['13', '16']]] |
Cc1c(C(=O)NCc2ccc3c(c2)OCO3)nc2c(Cl)cccn12 | {
"ESOL (logS)": -5.6569106,
"LogP": 2.9548200000000007,
"Molecular Weight": 343.77,
"QED": 0.7937534809287867
} | C17H14ClN3O3 | ['[14*]c1nc2c(Cl)cccn2c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2c(Cl)cccn2c1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
COC(=O)c1cc(NC(C)=O)cc(NC(C)=O)c1 | {
"ESOL (logS)": -4.091274799999999,
"LogP": 1.39,
"Molecular Weight": 250.254,
"QED": 0.7937705981504508
} | C12H14N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']]] |
CC(NCCN1CCOCC1)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -5.7505854,
"LogP": 1.3980999999999997,
"Molecular Weight": 278.35200000000003,
"QED": 0.8816407438401969
} | C15H22N2O3 | ['[4*]C([8*])C', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[16*]c1ccc2c(c1)OCO2'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CCn1c(=O)c2cn[nH]c2c2ccc(-c3cccc(N4CCOCC4)c3)cc21 | {
"ESOL (logS)": -6.128371800000003,
"LogP": 3.4013000000000018,
"Molecular Weight": 374.44400000000024,
"QED": 0.5969771926657749
} | C22H22N4O2 | ['[8*]CC', '[9*]n1c(=O)c2cn[nH]c2c2ccc([16*])cc21', '[16*]c1cccc([16*])c1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CC', '[9*]n1c(=O)c2cn[nH]c2c2ccc([16*])cc21', ['8', '9']], ['[9*]n1c(=O)c2cn[nH]c2c2ccc([16*])cc21', '[16*]c1cccc([16*])c1', ['16', '16']]] |
O=S1(=O)NC(=CSCc2ccccc2)Nc2ccccc21 | {
"ESOL (logS)": -5.6055236000000015,
"LogP": 3.122700000000002,
"Molecular Weight": 318.42300000000006,
"QED": 0.9127283901134768
} | C15H14N2O2S2 | ['[11*]SC=C1Nc2ccccc2S(=O)(=O)N1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]SC=C1Nc2ccccc2S(=O)(=O)N1', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC1CCN(C(=O)CN2CCC(c3n[nH]c(C4CC4)n3)CC2)CC1 | {
"ESOL (logS)": -5.8606768,
"LogP": 2.119999999999999,
"Molecular Weight": 331.46400000000017,
"QED": 0.9176990774005419
} | C18H29N5O | ['[5*]N1CCC(C)CC1', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[14*]c1n[nH]c([14*])n1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[14*]c1n[nH]c([14*])n1', '[5*]N1CCC([15*])CC1', ['14', '15']], ['[14*]c1n[nH]c([14*])n1', '[15*]C1CC1', ['14', '15']]] |
O=C(OCCCCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(F)cc1 | {
"ESOL (logS)": -11.611048200000003,
"LogP": 5.758200000000004,
"Molecular Weight": 422.4810000000001,
"QED": 0.20437546617188157
} | C23H19FN2O3S | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCCC[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1cccc2ccccc12', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[4*]CCCC[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1cccc2ccccc12', ['14', '16']]] |
CCNC(=O)N1CCN(C(=O)CNC(=O)OCc2ccccc2)CC1 | {
"ESOL (logS)": -5.7995936000000015,
"LogP": 0.7865000000000011,
"Molecular Weight": 348.4030000000001,
"QED": 0.8228958090288746
} | C17H24N4O4 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[... |
Cc1ccc([C@@H](Cc2cccs2)C(=O)[O-])cc1 | {
"ESOL (logS)": -5.466616200000001,
"LogP": 2.13272,
"Molecular Weight": 245.323,
"QED": 0.8275621636611343
} | C14H13O2S- | ['[16*]c1ccc(C)cc1', '[8*]C[C@H]([8*])C(=O)[O-]', '[14*]c1cccs1'] | [['[8*]C[C@H]([8*])C(=O)[O-]', '[14*]c1cccs1', ['8', '14']], ['[8*]C[C@H]([8*])C(=O)[O-]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
COCc1nnc(SCC(=O)NC2CCCCC2)n1N | {
"ESOL (logS)": -5.970238999999999,
"LogP": 0.6792999999999995,
"Molecular Weight": 299.40000000000003,
"QED": 0.5922690784264132
} | C12H21N5O2S | ['[3*]OC', '[4*]C[8*]', '[14*]c1nnc([14*])n1N', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1nnc([14*])n1N', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']]] |
O=C(Nc1nc2ccc(F)cn2n1)C1CC1c1cc(F)ccc1F | {
"ESOL (logS)": -5.610111000000002,
"LogP": 2.8888000000000016,
"Molecular Weight": 332.285,
"QED": 0.8022296577144621
} | C16H11F3N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccc(F)cn2n1', '[15*]C1CC1[15*]', '[16*]c1cc(F)ccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(F)cn2n1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[15*]C1CC1[15*]', '[16*]c1cc(F)ccc1F', ['15', '16']]] |
CC(C)NC(=O)N1CCN(C(=O)N(C)C)CC2(CC(=O)N(C)C2)C1 | {
"ESOL (logS)": -2.5793510000000017,
"LogP": 0.25210000000000155,
"Molecular Weight": 339.4400000000001,
"QED": 0.7440709334915119
} | C16H29N5O3 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC2(CC(=O)N(C)C2)C1', '[1*]C([1*])=O', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC2(CC(=O)N(C)C2)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC2(CC(=O)N(C)C2)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']]] |
CCc1noc(CC)c1CC(=O)NCC(=O)Nc1cccnc1 | {
"ESOL (logS)": -7.459272199999999,
"LogP": 1.4917999999999993,
"Molecular Weight": 316.361,
"QED": 0.806401449579677
} | C16H20N4O3 | ['[8*]CC', '[14*]c1noc([14*])c1[16*]', '[8*]CC', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['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([1... |
Cc1cccc(C(=O)NNC(=O)[C@@H](C)Nc2cccc(C)c2C)c1 | {
"ESOL (logS)": -6.231834200000001,
"LogP": 2.8734600000000006,
"Molecular Weight": 325.4120000000001,
"QED": 0.7571255079920995
} | C19H23N3O2 | ['[16*]c1cccc(C)c1', '[4*][C@H](C)C(=O)NNC([6*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1C'] | [['[4*][C@H](C)C(=O)NNC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[4*][C@H](C)C(=O)NNC([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']]] |
Cc1ccc2oc(C(=O)NCCC3=CCCCC3)cc2n1 | {
"ESOL (logS)": -6.665633400000001,
"LogP": 3.7565200000000027,
"Molecular Weight": 284.3589999999999,
"QED": 0.8697295806851307
} | C17H20N2O2 | ['[14*]c1cc2nc(C)ccc2o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC1=CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC1=CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2nc(C)ccc2o1', ['6', '14']]] |
CCNC(=O)NCc1c(CC)c(CC)n[nH]c1=O | {
"ESOL (logS)": -5.1580656,
"LogP": 0.7137999999999998,
"Molecular Weight": 252.31799999999996,
"QED": 0.7210905539159139
} | C12H20N4O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1n[nH]c(=O)c([16*])c1[16*]', '[8*]CC', '[8*]CC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[14*]c1n[nH]c(=O)c([16*])c1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1n[nH]c(=O)c([16*])c1[16*]', ['8', '16']], ['[8*]CC', '[14*]c1n[nH]c(=O)... |
CCN(CC)CCCNC(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1 | {
"ESOL (logS)": -12.938566800000004,
"LogP": 4.111200000000003,
"Molecular Weight": 456.5340000000001,
"QED": 0.31187082134244587
} | C21H27F3N4O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccc([16*])cc1', '[3*]OC', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], [... |
O=C(CCn1c(=O)oc2cc(Cl)ccc21)Nc1cccc(CO)c1 | {
"ESOL (logS)": -6.972444000000001,
"LogP": 2.769,
"Molecular Weight": 346.7700000000001,
"QED": 0.7436189722302704
} | C17H15ClN2O4 | ['[1*]C(=O)CC[8*]', '[9*]n1c(=O)oc2cc(Cl)ccc21', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]CO'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1c(=O)oc2cc(Cl)ccc21', ['8', '9']], ['[8*]CO', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(=O)c1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1O | {
"ESOL (logS)": -5.5673578,
"LogP": 2.4649000000000005,
"Molecular Weight": 302.334,
"QED": 0.7406802565887092
} | C15H18N4O3 | ['[6*]C(C)=O', '[16*]c1cc([16*])c(O)cc1[16*]', '[3*]O[3*]', '[16*]c1cnc(N)nc1N', '[8*]C(C)C'] | [['[3*]O[3*]', '[16*]c1cc([16*])c(O)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cnc(N)nc1N', ['3', '16']], ['[6*]C(C)=O', '[16*]c1cc([16*])c(O)cc1[16*]', ['6', '16']], ['[8*]C(C)C', '[16*]c1cc([16*])c(O)cc1[16*]', ['8', '16']]] |
O=C(CCc1cccc2ccccc12)c1ccccc1OCC(O)CN1CCC(O)(c2ccccc2)CC1 | {
"ESOL (logS)": -13.326323200000008,
"LogP": 5.378600000000007,
"Molecular Weight": 509.6460000000004,
"QED": 0.28109058963322486
} | C33H35NO4 | ['[6*]C(=O)CC[8*]', '[16*]c1cccc2ccccc12', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N1CCC([15*])(O)CC1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[6*]C(=O)CC[8*]', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C(=O)CC[8*]', '[16*]c1cccc2ccccc12', ['8', '16']], ['[5*]N1CCC([15*])(O)CC1', '[16*]c1ccccc1', ['15', '1... |
Cc1cc(Nc2cccc(Cn3cccn3)c2)nc(C)n1 | {
"ESOL (logS)": -6.077510600000001,
"LogP": 3.0818400000000006,
"Molecular Weight": 279.34700000000004,
"QED": 0.7970725163343584
} | C16H17N5 | ['[14*]c1cc(C)nc(C)n1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[5*]N[5*]', '[14*]c1cc(C)nc(C)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCc3ccc(F)cc3)c2c1C | {
"ESOL (logS)": -9.309430000000003,
"LogP": 3.6431200000000024,
"Molecular Weight": 417.4620000000001,
"QED": 0.5870292901572842
} | C20H20FN3O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c2c(C)c([14*])sc2n1', '[1*]C(=O)C[8*]', '[3*]OC', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2c(C)c([14*])sc2n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c2c(C)c([14*])sc2n1', ['6', '14']], ['[1*]C(=O)C[8*]',... |
O=C(CCc1ccc(-c2cccnc2)cc1)N1CCCC1 | {
"ESOL (logS)": -6.487568200000002,
"LogP": 3.303600000000002,
"Molecular Weight": 280.3710000000001,
"QED": 0.8606014662053535
} | C18H20N2O | ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1cccnc1', '[5*]N1CCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cccnc1', ['16', '16']]] |
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