smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)N1CCc2cc(C(=O)NCC3CCCO3)ccc21 | {
"ESOL (logS)": -4.531523399999999,
"LogP": 1.5043999999999997,
"Molecular Weight": 288.347,
"QED": 0.9168077863005185
} | C16H20N2O3 | ['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CC1=Nc2c(ccc3c2C(=O)c2ccccc2C3=O)NC(c2cccc3c2CCC3)C1 | {
"ESOL (logS)": -6.298207000000003,
"LogP": 5.600000000000004,
"Molecular Weight": 406.4850000000002,
"QED": 0.4475837128564206
} | C27H22N2O2 | ['[13*]C1CC(C)=Nc2c(ccc3c2C(=O)c2ccccc2C3=O)N1', '[16*]c1cccc2c1CCC2'] | [['[13*]C1CC(C)=Nc2c(ccc3c2C(=O)c2ccccc2C3=O)N1', '[16*]c1cccc2c1CCC2', ['13', '16']]] |
CC1(C)CN(C(=O)c2cccc(OCc3cccs3)c2)CCO1 | {
"ESOL (logS)": -6.845112400000001,
"LogP": 3.5781000000000027,
"Molecular Weight": 331.43700000000007,
"QED": 0.8594470473728165
} | C18H21NO3S | ['[5*]N1CCOC(C)(C)C1', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N1CCOC(C)(C)C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=S(=O)(Nc1nccs1)c1ccc2c([C@@H]3CCCN3C3CCOCC3)cccc2c1 | {
"ESOL (logS)": -8.608472800000005,
"LogP": 4.413000000000004,
"Molecular Weight": 443.59400000000034,
"QED": 0.6323131615420895
} | C22H25N3O3S2 | ['[12*]S(=O)(=O)c1ccc2c([16*])cccc2c1', '[5*]N[5*]', '[14*]c1nccs1', '[5*]N1CCC[C@H]1[13*]', '[15*]C1CCOCC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c([16*])cccc2c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N1CCC[C@H]1[13*]', '[15*]C1CCOCC1', ['5', '15']], ['[5*]N1CCC[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc2c([16*])cccc2c1', ['13', '16']]] |
O=C(c1cccc(F)c1F)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.863542200000003,
"LogP": 4.962700000000003,
"Molecular Weight": 432.42600000000016,
"QED": 0.4870831232798819
} | C25H18F2N2O3 | ['[1*]C([6*])=O', '[16*]c1cccc(F)c1F', '[5*]N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1F', ['6', '16']]] |
C[C@@H]1C[C@@H]1C(=O)NNc1ccc(F)cc1F | {
"ESOL (logS)": -4.498858199999999,
"LogP": 2.0638999999999994,
"Molecular Weight": 226.226,
"QED": 0.7744601630182301
} | C11H12F2N2O | ['[15*][C@H]1C[C@H]1C', '[6*]C(=O)NNc1ccc(F)cc1F'] | [['[6*]C(=O)NNc1ccc(F)cc1F', '[15*][C@H]1C[C@H]1C', ['6', '15']]] |
COc1ccnc(NC(=O)CCc2cccnc2)c1 | {
"ESOL (logS)": -6.1008116,
"LogP": 2.0564999999999998,
"Molecular Weight": 257.293,
"QED": 0.8900438526006614
} | C14H15N3O2 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CC1CNCCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 | {
"ESOL (logS)": -6.5427286,
"LogP": 1.6332999999999995,
"Molecular Weight": 403.50800000000015,
"QED": 0.7041118807356685
} | C19H25N5O3S | ['[5*]N1CCNCC(C)C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[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*]N1CCNCC(C)C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1cccc(CC(=O)Nc2cccc(-c3nc4cccnc4s3)c2)c1 | {
"ESOL (logS)": -7.752804400000001,
"LogP": 4.847920000000003,
"Molecular Weight": 359.45400000000006,
"QED": 0.566691402258678
} | C21H17N3OS | ['[16*]c1cccc(C)c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1nc2cccnc2s1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[14*]c1nc2cccnc2s1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
O=Cc1c(-c2ccccc2)nc2n1ccc1nc(-c3ccccc3)c(C=O)n12 | {
"ESOL (logS)": -7.158386000000002,
"LogP": 3.9410000000000025,
"Molecular Weight": 366.38000000000005,
"QED": 0.4518804411524733
} | C22H14N4O2 | ['[14*]c1nc2n(ccc3nc([14*])c(C=O)n32)c1C=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[14*]c1nc2n(ccc3nc([14*])c(C=O)n32)c1C=O', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1nc2n(ccc3nc([14*])c(C=O)n32)c1C=O', '[16*]c1ccccc1', ['14', '16']]] |
CCCn1nc(C(=O)N2CCCC2c2ccc(OC)cc2)ccc1=O | {
"ESOL (logS)": -6.989444200000001,
"LogP": 2.6392000000000007,
"Molecular Weight": 341.41100000000006,
"QED": 0.8385398231004666
} | C19H23N3O3 | ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[5*]N1CCCC1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
COc1ccc(S(=O)(=O)N2CC(C)C(C)(O)C2)cc1OC | {
"ESOL (logS)": -5.049400200000001,
"LogP": 1.0952,
"Molecular Weight": 315.3910000000001,
"QED": 0.9000941181134341
} | C14H21NO5S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CC(C)C(C)(O)C1', '[3*]OC'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CC(C)C(C)(O)C1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']]] |
CCn1c(Cn2c(=O)oc3ccc(C)cc32)n[nH]c1=S | {
"ESOL (logS)": -4.8000399,
"LogP": 2.2252099999999997,
"Molecular Weight": 290.348,
"QED": 0.7509942855079043
} | C13H14N4O2S | ['[8*]CC', '[9*]n1c([14*])n[nH]c1=S', '[8*]C[8*]', '[9*]n1c(=O)oc2ccc(C)cc21'] | [['[8*]CC', '[9*]n1c([14*])n[nH]c1=S', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)oc2ccc(C)cc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])n[nH]c1=S', ['8', '14']]] |
CC1CCN(C(=O)NCCCOC2CCCC2)CC1 | {
"ESOL (logS)": -6.755722200000001,
"LogP": 2.7772000000000014,
"Molecular Weight": 268.40099999999995,
"QED": 0.779008941336133
} | C15H28N2O2 | ['[5*]N1CCC(C)CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']]] |
C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)C(C)C(C)O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C | {
"ESOL (logS)": -9.911610000000003,
"LogP": 4.449000000000004,
"Molecular Weight": 562.7000000000003,
"QED": 0.28386992850716014
} | C31H46O9 | ['[15*][C@@H]1[C@@H]2[C@@H]([15*])CC(C)=C([C@@H]([15*])C[C@]3(C)CC[C@H]([15*])C(=C)[C@@H]13)C2(C)C', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(=O)C(C)C(C)O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)C(C)O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1[C@@H]2[C@@H]([15*])CC(C)=C([C@@H]([15*])C[C@]3(C)CC[C@H]([15*])C(=C)[C@@H]13)C2(C)C', ['3', '15']], ['[3*]O[3*]', '[15*... |
COC(=O)c1ccc(C)c(NC(=O)c2ccc3ccccc3n2)c1 | {
"ESOL (logS)": -5.972893200000001,
"LogP": 3.5821200000000015,
"Molecular Weight": 320.348,
"QED": 0.748967606109888
} | C19H16N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']]] |
CC(C)C(C#N)CCC(=O)Nc1cccc(C#N)c1 | {
"ESOL (logS)": -6.794829000000002,
"LogP": 3.0727600000000015,
"Molecular Weight": 255.32100000000003,
"QED": 0.8778722531420687
} | C15H17N3O | ['[1*]C(=O)CCC(C#N)C(C)C', '[5*]N[5*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C(=O)CCC(C#N)C(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']]] |
CC=CCC(=O)NC(CC=CCC)n1nnc2ccccc21 | {
"ESOL (logS)": -8.662236,
"LogP": 3.3686000000000016,
"Molecular Weight": 298.39000000000004,
"QED": 0.7972421572037849
} | C17H22N4O | ['[7*]=CC', '[1*]C(=O)CC=[7*]', '[5*]N[5*]', '[4*]C([8*])CC=[7*]', '[7*]=CCC', '[9*]n1nnc2ccccc21'] | [['[1*]C(=O)CC=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC=[7*]', '[5*]N[5*]', ['4', '5']], ['[7*]=CC', '[1*]C(=O)CC=[7*]', ['7', '7']], ['[4*]C([8*])CC=[7*]', '[7*]=CCC', ['7', '7']], ['[4*]C([8*])CC=[7*]', '[9*]n1nnc2ccccc21', ['8', '9']]] |
N#Cc1ncn(CCC(=O)Nc2c(Cl)cccc2Cl)n1 | {
"ESOL (logS)": -5.8926822,
"LogP": 2.48538,
"Molecular Weight": 310.14400000000006,
"QED": 0.9400437200714215
} | C12H9Cl2N5O | ['[9*]n1cnc(C#N)n1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(Cl)cccc1Cl', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1cnc(C#N)n1', ['8', '9']]] |
CCC[C@H]1CN(C(=O)c2scnc2C)C[C@@H]1N | {
"ESOL (logS)": -4.3409797999999995,
"LogP": 1.65092,
"Molecular Weight": 253.37099999999998,
"QED": 0.8907716564935166
} | C12H19N3OS | ['[8*]CCC', '[5*]N1C[C@H]([15*])[C@@H](N)C1', '[1*]C([6*])=O', '[14*]c1scnc1C'] | [['[1*]C([6*])=O', '[5*]N1C[C@H]([15*])[C@@H](N)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1scnc1C', ['6', '14']], ['[8*]CCC', '[5*]N1C[C@H]([15*])[C@@H](N)C1', ['8', '15']]] |
COCCNC(=O)Cc1ccc(NC(=O)C2CCCCC2)cc1 | {
"ESOL (logS)": -8.2458004,
"LogP": 2.5104999999999995,
"Molecular Weight": 318.4170000000001,
"QED": 0.7591626265700063
} | C18H26N2O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '... |
NC(=O)c1cccc(C#C[C@@H](CCCC(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1 | {
"ESOL (logS)": -8.1128346,
"LogP": 0.43949999999999984,
"Molecular Weight": 494.5080000000001,
"QED": 0.2736341519951494
} | C24H26N6O6 | ['[6*]C(N)=O', '[8*]C[C@@H](C#Cc1cccc([16*])c1)CCCC(=O)O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c(N)ncnc21'] | [['[6*]C(N)=O', '[8*]C[C@@H](C#Cc1cccc([16*])c1)CCCC(=O)O', ['6', '16']], ['[8*]C[C@@H](C#Cc1cccc([16*])c1)CCCC(=O)O', '[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']]] |
CCS(=O)(=O)N1CCC[C@]2(C(=O)N(C)C)CN(c3ccccn3)C[C@@H]2C1 | {
"ESOL (logS)": -5.4830638,
"LogP": 1.0379000000000003,
"Molecular Weight": 380.51400000000007,
"QED": 0.780260124038471
} | C18H28N4O3S | ['[12*]S(=O)(=O)CC', '[5*]N1CCC[C@]2([15*])CN([5*])C[C@@H]2C1', '[1*]C([6*])=O', '[5*]N(C)C', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N1CCC[C@]2([15*])CN([5*])C[C@@H]2C1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N1CCC[C@]2([15*])CN([5*])C[C@@H]2C1', '[14*]c1ccccn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC[C@]2([15*])CN([5*])C[C@@H]2C1', ['6', '15']]] |
CCN[C@@H](CC)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(=O)CS(C)(=O)=O)[C@H]1C | {
"ESOL (logS)": -11.668810000000004,
"LogP": 3.205700000000002,
"Molecular Weight": 603.7450000000002,
"QED": 0.3828996464832172
} | C32H37N5O5S | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC', '[5*]N[5*]', '[5*]N1c2cc(C#N)ccc2N(C[8*])C(=O)[C@@H]([15*])[C@@H]1C', '[16*]c1c(C)ccc2ccccc12', '[1*]C(=O)CS(C)(=O)=O'] | [['[1*]C(=O)[C@@H]([4*])CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CS(C)(=O)=O', '[5*]N1c2cc(C#N)ccc2N(C[8*])C(=O)[C@@H]([15*])[C@@H]1C', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1c2cc(C#N)ccc2N(C[8*])C(=O)[C@@H]([15*])[C@@H]1C', ['5', '1... |
O=C(NO)c1cnc(NC2(c3ccccc3)CCN(C(=O)Nc3cccc(F)c3)CC2)nc1 | {
"ESOL (logS)": -7.7960388000000025,
"LogP": 3.370000000000002,
"Molecular Weight": 450.47400000000016,
"QED": 0.3495697558279654
} | C23H23FN6O3 | ['[6*]C(=O)NO', '[14*]c1ncc([16*])cn1', '[5*]N[5*]', '[5*]N1CCC([15*])([15*])CC1', '[16*]c1ccccc1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[6*]C(=O)NO', '[14*]c1ncc([16*])cn1', ['6', '16']], ['[... |
COc1cccc(OC)c1OCCNCC1C(=O)c2ccccc2CC1c1ccccc1 | {
"ESOL (logS)": -11.621554400000004,
"LogP": 4.511200000000004,
"Molecular Weight": 431.5320000000001,
"QED": 0.5053633756510626
} | C27H29NO4 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1Cc2ccccc2C(=O)C1[15*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1Cc2ccccc2C... |
COc1c(-c2cccc(C(F)(F)F)c2)oc2ccc(N)cc2c1=O | {
"ESOL (logS)": -5.632590200000001,
"LogP": 4.069600000000002,
"Molecular Weight": 335.28100000000006,
"QED": 0.717098352256382
} | C17H12F3NO3 | ['[3*]OC', '[14*]c1oc2ccc(N)cc2c(=O)c1[16*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[3*]OC', '[14*]c1oc2ccc(N)cc2c(=O)c1[16*]', ['3', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1oc2ccc(N)cc2c(=O)c1[16*]', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CC1(C(=O)Nc2cn[nH]c2)Cc2ccccc2C(=O)O1 | {
"ESOL (logS)": -3.5635112,
"LogP": 1.52,
"Molecular Weight": 271.276,
"QED": 0.8110045104420296
} | C14H13N3O3 | ['[13*]C1(C)Cc2ccccc2C(=O)O1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cn[nH]c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1(C)Cc2ccccc2C(=O)O1', ['6', '13']]] |
O=C(Nc1ccc(CCNCc2ccccc2)cc1)Nc1ccc(OC(F)(F)F)cc1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -12.504200800000003,
"LogP": 6.194800000000003,
"Molecular Weight": 543.4640000000002,
"QED": 0.20051613198560103
} | C25H23F6N3O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5'... |
COCC(=O)N1CCC2(CC1)CN(c1ccccc1)C2 | {
"ESOL (logS)": -4.6729908,
"LogP": 1.7617999999999998,
"Molecular Weight": 274.36400000000003,
"QED": 0.8417970251070617
} | C16H22N2O2 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCC2(CC1)CN([5*])C2', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC2(CC1)CN([5*])C2', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N1CCC2(CC1)CN([5*])C2', '[16*]c1ccccc1', ['5', '16']]] |
O=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCCc2ccccc21 | {
"ESOL (logS)": -6.553987200000002,
"LogP": 5.193000000000003,
"Molecular Weight": 337.80600000000004,
"QED": 0.6441673882510115
} | C20H16ClNO2 | ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[16*]c1cccc(Cl)c1', '[5*]N1CCCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
O=C(c1cc2cc(OC3CCN(C4CC4)CC3)ccc2[nH]1)N1CCOCC1 | {
"ESOL (logS)": -6.427600000000002,
"LogP": 2.645900000000001,
"Molecular Weight": 369.46500000000015,
"QED": 0.9002009895086365
} | C21H27N3O3 | ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[15*]C1CC1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[14*]c1cc2cc([16*])ccc2[nH]1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', ['6', '14']]] |
COC(=O)Nc1ccc(C(=O)Nc2nc3c(s2)CCC3)cc1 | {
"ESOL (logS)": -5.495006000000002,
"LogP": 3.062400000000001,
"Molecular Weight": 317.3700000000001,
"QED": 0.9114618348194866
} | C15H15N3O3S | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2c(s1)CCC2'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CCC2', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1cccc2nc(CN3CCc4ccccc43)cc(=O)n12 | {
"ESOL (logS)": -4.4787354000000015,
"LogP": 2.565620000000001,
"Molecular Weight": 291.35400000000004,
"QED": 0.7280383621734141
} | C18H17N3O | ['[14*]c1cc(=O)n2c(C)cccc2n1', '[4*]C[8*]', '[5*]N1CCc2ccccc21'] | [['[4*]C[8*]', '[5*]N1CCc2ccccc21', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(=O)n2c(C)cccc2n1', ['8', '14']]] |
COc1cc(CNC(=O)Cc2c(C)noc2C)ccc1O | {
"ESOL (logS)": -6.052638,
"LogP": 1.8645400000000003,
"Molecular Weight": 290.319,
"QED": 0.8777380393427721
} | C15H18N2O4 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
COc1cc2oc(C)c(C(=O)N3CCCCC3)c2cc1OS(=O)(=O)[O-].[Na+] | {
"ESOL (logS)": -4.272457000000002,
"LogP": -0.781079999999998,
"Molecular Weight": 391.37700000000007,
"QED": 0.3820273395312933
} | C16H18NNaO7S | ['[3*]OC', '[16*]c1cc2oc(C)c([16*])c2cc1[16*]', '[1*]C([6*])=O', '[5*]N1CCCCC1', '[3*]OS(=O)(=O)[O-]', '[Na+]'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[3*]OC', '[16*]c1cc2oc(C)c([16*])c2cc1[16*]', ['3', '16']], ['[3*]OS(=O)(=O)[O-]', '[16*]c1cc2oc(C)c([16*])c2cc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc2oc(C)c([16*])c2cc1[16*]', ['6', '16']]] |
CN(C)c1ccc(C(=O)n2cc3c(=O)oc4ccccc4c3n2)cc1 | {
"ESOL (logS)": -4.815987400000001,
"LogP": 2.8972000000000016,
"Molecular Weight": 333.34700000000004,
"QED": 0.5276841131679602
} | C19H15N3O3 | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[6*]C(=O)n1cc2c(=O)oc3ccccc3c2n1'] | [['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)n1cc2c(=O)oc3ccccc3c2n1', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COC(=O)c1ccc(C(CN2CCC2)N2CCN(c3ncnc(N)c3-c3ccc(F)cc3)CC2)cc1 | {
"ESOL (logS)": -9.496529600000002,
"LogP": 3.2205000000000013,
"Molecular Weight": 490.5830000000002,
"QED": 0.5054431337458289
} | C27H31FN6O2 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]CC([4*])[8*]', '[5*]N1CCC1', '[5*]N1CCN([5*])CC1', '[14*]c1ncnc(N)c1[16*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]CC([4*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncnc(N)c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC([4*])[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']... |
CC(C)(C)c1ccc(O)c(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)c1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -5.397662800000001,
"LogP": 2.3778000000000006,
"Molecular Weight": 522.5240000000002,
"QED": 0.3485693739535021
} | C25H29F3N4O5 | ['[8*]C(C)(C)C', '[14*]c1[nH]cnc1/C=c1\\[nH]c(=O)/c(=C/c2cc([16*])ccc2O)[nH]c1=O', '[8*]C(C)(C)C', 'O=C(O)C(F)(F)F'] | [['[8*]C(C)(C)C', '[14*]c1[nH]cnc1/C=c1\\[nH]c(=O)/c(=C/c2cc([16*])ccc2O)[nH]c1=O', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1[nH]cnc1/C=c1\\[nH]c(=O)/c(=C/c2cc([16*])ccc2O)[nH]c1=O', ['8', '16']]] |
COc1cccc(C2CCCN2C(=O)CCc2c(C)n[nH]c2C)c1 | {
"ESOL (logS)": -7.404860800000002,
"LogP": 3.3314400000000015,
"Molecular Weight": 327.42799999999994,
"QED": 0.9161798521918266
} | C19H25N3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCCC1[13*]', '[1*]C(=O)CC[8*]', '[16*]c1c(C)n[nH]c1C'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)n[nH]c1C', ['8', '16']], ['[5*]N1CCCC1[13*]', '[16*]c1cccc([16*])c1', ['13', '16']]] |
CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl | {
"ESOL (logS)": -7.935494400000001,
"LogP": 4.224800000000003,
"Molecular Weight": 311.592,
"QED": 0.6029455764750311
} | C12H13Cl3O3 | ['[4*]CC(C)C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cc(Cl)c(Cl)cc1Cl'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Cl)c(Cl)cc1Cl', ['3', '16']]] |
Cc1ncc(C(C)Oc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)cn1 | {
"ESOL (logS)": -7.621255400000003,
"LogP": 4.0592200000000025,
"Molecular Weight": 450.31400000000014,
"QED": 0.702717533622783
} | C18H16BrN3O4S | ['[16*]c1cnc(C)nc1', '[4*]C([8*])C', '[3*]O[3*]', '[7*]=Cc1cc([16*])c(O)cc1Br', '[7*]=C1SC(=O)N(C)C1=O'] | [['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1cc([16*])c(O)cc1Br', ['3', '16']], ['[7*]=Cc1cc([16*])c(O)cc1Br', '[7*]=C1SC(=O)N(C)C1=O', ['7', '7']], ['[4*]C([8*])C', '[16*]c1cnc(C)nc1', ['8', '16']]] |
CC(C)NC(=O)COC(=O)c1ncn(-c2ccccc2)n1 | {
"ESOL (logS)": -5.463184399999999,
"LogP": 0.948699999999999,
"Molecular Weight": 288.307,
"QED": 0.827750740761722
} | C14H16N4O3 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1cnc([14*])n1', '[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']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cnc([14*])n1', ['6', '14']], ['[9*]n1cnc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
O=C(CC1CC1)NCC1Cc2cccc(-c3ncccn3)c2O1 | {
"ESOL (logS)": -6.617029800000001,
"LogP": 2.3634000000000004,
"Molecular Weight": 309.3690000000001,
"QED": 0.9206915362661068
} | C18H19N3O2 | ['[1*]C(=O)C[8*]', '[15*]C1CC1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1Cc2cccc([16*])c2O1', '[14*]c1ncccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1Cc2cccc([16*])c2O1', ['8', '13']], ['[1*]C(=O)C[8*]', '[15*]C1CC1', ['8', '15']], ['[14*]c1ncccn1', '[13*]C1Cc2cccc([16*])c2O1', ['14', '16']]] |
CCn1c(=NC(=O)C2CCOC2)[nH]c2cc(Br)ccc21 | {
"ESOL (logS)": -4.548699,
"LogP": 2.2156000000000002,
"Molecular Weight": 338.205,
"QED": 0.9127879618691944
} | C14H16BrN3O2 | ['[8*]CC', '[6*]C(=O)N=c1[nH]c2cc(Br)ccc2n1[9*]', '[15*]C1CCOC1'] | [['[6*]C(=O)N=c1[nH]c2cc(Br)ccc2n1[9*]', '[15*]C1CCOC1', ['6', '15']], ['[8*]CC', '[6*]C(=O)N=c1[nH]c2cc(Br)ccc2n1[9*]', ['8', '9']]] |
CCc1nncn1CCNC(=O)C1CC2C=CC1C2 | {
"ESOL (logS)": -5.5605212,
"LogP": 1.1689,
"Molecular Weight": 260.341,
"QED": 0.808425804603181
} | C14H20N4O | ['[8*]CC', '[9*]n1cnnc1[14*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC2C=CC1C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC2C=CC1C2', ['6', '15']], ['[4*]CC[8*]', '[9*]n1cnnc1[14*]', ['8', '9']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '14']]] |
COc1ccc(C2(C(=O)N3CCC4(CC3)CC4)CCOCC2)cc1 | {
"ESOL (logS)": -5.886508000000001,
"LogP": 3.1460000000000017,
"Molecular Weight": 329.44000000000005,
"QED": 0.8549865960943148
} | C20H27NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[15*]C1([15*])CCOCC1', '[1*]C([6*])=O', '[5*]N1CCC2(CC1)CC2'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)CC2', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', ['6', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
CS(=O)(=O)NC1CCCN(c2ccc3ccc(F)cc3n2)C1 | {
"ESOL (logS)": -4.9269336,
"LogP": 1.8919000000000001,
"Molecular Weight": 323.3930000000001,
"QED": 0.9368815847732529
} | C15H18FN3O2S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[5*]N1CCCC([15*])C1', '[14*]c1ccc2ccc(F)cc2n1'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CCCC([15*])C1', '[14*]c1ccc2ccc(F)cc2n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']]] |
Cc1ncc(C(=O)NCCN2CCCS2(=O)=O)s1 | {
"ESOL (logS)": -4.334764999999999,
"LogP": 0.2168199999999998,
"Molecular Weight": 289.38199999999995,
"QED": 0.8595240749919352
} | C10H15N3O3S2 | ['[14*]c1cnc(C)s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCS1(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCS1(=O)=O', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc(C)s1', ['6', '14']]] |
Cc1c(C)c2ccc(NC(=O)C3CCC(=O)N3)cc2[nH]c1=O | {
"ESOL (logS)": -3.6379312,
"LogP": 1.36204,
"Molecular Weight": 299.33,
"QED": 0.7817063089618179
} | C16H17N3O3 | ['[16*]c1ccc2c(C)c(C)c(=O)[nH]c2c1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCC(=O)N1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(C)c(C)c(=O)[nH]c2c1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCC(=O)N1', ['6', '13']]] |
CCOC(=O)N1CCC(NC(=O)Nc2ccc(Cl)c(F)c2)CC1 | {
"ESOL (logS)": -5.891018200000002,
"LogP": 3.2215000000000016,
"Molecular Weight": 343.7860000000002,
"QED": 0.8848292968378642
} | C15H19ClFN3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c(F)c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(F)c1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '... |
CNC(=O)CN1CC[C@H]2CN(C(=O)c3ccccc3C)C[C@H]2C1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -5.440500400000001,
"LogP": 1.76822,
"Molecular Weight": 429.4390000000002,
"QED": 0.7645749463511251
} | C20H26F3N3O4 | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N1CC[C@H]2CN([5*])C[C@H]2C1', '[1*]C([6*])=O', '[16*]c1ccccc1C', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC[C@H]2CN([5*])C[C@H]2C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC[C@H]2CN([5*])C[C@H]2C1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']]] |
COc1ccc(CNC(=O)Nc2ccc(C)cn2)cc1F | {
"ESOL (logS)": -6.065156600000001,
"LogP": 2.859420000000001,
"Molecular Weight": 289.31,
"QED": 0.9093825616852527
} | C15H16FN3O2 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccc(C)cn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
COc1ccc(C)cc1C(C)NC(=O)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.4434802000000015,
"LogP": 3.223320000000002,
"Molecular Weight": 313.35300000000007,
"QED": 0.9413560356312967
} | C18H19NO4 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
O/N=C(\COc1cccc2ccccc12)c1ccc(F)cc1 | {
"ESOL (logS)": -7.035746600000001,
"LogP": 4.236200000000003,
"Molecular Weight": 295.313,
"QED": 0.44426494205369166
} | C18H14FNO2 | ['[4*]C/C(=N\\O)c1ccc(F)cc1', '[3*]O[3*]', '[16*]c1cccc2ccccc12'] | [['[3*]O[3*]', '[4*]C/C(=N\\O)c1ccc(F)cc1', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2ccccc12', ['3', '16']]] |
CCCCCCCCCCCCCC(=O)OCCCC | {
"ESOL (logS)": -16.371204800000005,
"LogP": 6.030800000000006,
"Molecular Weight": 284.484,
"QED": 0.27090039076735023
} | C18H36O2 | ['[1*]C(=O)CCCCCCCCCCCCC', '[3*]O[3*]', '[4*]CCCC'] | [['[1*]C(=O)CCCCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']]] |
CCC(=O)N1CCN(c2ccc(C#N)cc2C(F)(F)F)CC1 | {
"ESOL (logS)": -4.712581800000001,
"LogP": 2.6356800000000007,
"Molecular Weight": 311.3070000000001,
"QED": 0.8433692408051687
} | C15H16F3N3O | ['[1*]C(=O)CC', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(C#N)cc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(C#N)cc1[16*]', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(C#N)cc1[16*]', ['8', '16']]] |
C=CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21 | {
"ESOL (logS)": -8.576780000000003,
"LogP": 4.796000000000002,
"Molecular Weight": 431.50000000000017,
"QED": 0.39013393374634864
} | C23H25N7O2 | ['[8*]CC=C', '[9*]n1cc([16*])c2c(N)ncnc21', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc([14*])on1', '[8*]C(C)(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])on1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC=C', '[9*]n1cc([16*])c2c(N)ncnc21', ['8', '9']], ['[8*]C(C)(C)C', '[14*]c1cc([14*])on1', ['8', '14']], ['[9*]n1cc([16*])... |
CCOC(=O)c1cnc(SCC(=O)c2ccc(C#N)cc2)nc1N | {
"ESOL (logS)": -7.120529400000001,
"LogP": 2.08218,
"Molecular Weight": 342.38000000000005,
"QED": 0.3666390410170208
} | C16H14N4O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1ncc([16*])c(N)n1', ['11', '14']]] |
CN(Cc1ccccc1)Cc1nc(N)nc(Nc2ccccc2)n1 | {
"ESOL (logS)": -7.521001999999999,
"LogP": 2.8294000000000006,
"Molecular Weight": 320.4,
"QED": 0.7268100199680901
} | C18H20N6 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[14*]c1nc([14*])nc(N)n1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc([14*])nc(N)n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCCCO)NCC12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -6.0487589999999996,
"LogP": 1.8843999999999992,
"Molecular Weight": 266.385,
"QED": 0.6654199756202221
} | C15H26N2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCO', '[5*]N[5*]', '[4*]C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['8', '15']]] |
CC(=O)c1cc(N)cc2nc(-c3cccc(F)c3)oc12 | {
"ESOL (logS)": -4.819411600000002,
"LogP": 3.418700000000002,
"Molecular Weight": 270.26300000000003,
"QED": 0.5718959498450957
} | C15H11FN2O2 | ['[6*]C(C)=O', '[14*]c1nc2cc(N)cc([16*])c2o1', '[16*]c1cccc(F)c1'] | [['[6*]C(C)=O', '[14*]c1nc2cc(N)cc([16*])c2o1', ['6', '16']], ['[14*]c1nc2cc(N)cc([16*])c2o1', '[16*]c1cccc(F)c1', ['14', '16']]] |
CCCCNC(=O)CS(=O)(=O)c1ccc(C(C)C)cc1 | {
"ESOL (logS)": -8.175004000000001,
"LogP": 2.500000000000001,
"Molecular Weight": 297.42,
"QED": 0.7865061211935594
} | C15H23NO3S | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)c1ccc([16*])cc1', '[8*]C(C)C'] | [['[1*]C(=O)CS(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)C', '[1*]C(=O)CS(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O | {
"ESOL (logS)": -23.819619399999997,
"LogP": 0.34219999999999556,
"Molecular Weight": 1136.4569999999999,
"QED": 0.04023190960366202
} | C54H81N13O10S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CCCC[8*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(C)=O', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](CCCCN)C(N)=O', '[5*]N[5... |
CC(=O)Nc1ccc(SCC(=O)c2cnn(C)c2)cc1 | {
"ESOL (logS)": -6.420737,
"LogP": 2.3535000000000004,
"Molecular Weight": 289.35999999999996,
"QED": 0.677658862118108
} | C14H15N3O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1cnn(C)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC([6*])=O', '[16*]c1cnn(C)c1', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CC1Nc2ccccc2N(CC(=O)Nc2nccs2)C1=O | {
"ESOL (logS)": -4.6877698,
"LogP": 1.9287999999999996,
"Molecular Weight": 302.359,
"QED": 0.9082798244627077
} | C14H14N4O2S | ['[1*]C(=O)CN1C(=O)C(C)Nc2ccccc21', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)CN1C(=O)C(C)Nc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']]] |
O=C(COc1ccccc1)Nc1cc(F)ccc1F | {
"ESOL (logS)": -6.112955600000001,
"LogP": 2.9823000000000013,
"Molecular Weight": 263.243,
"QED": 0.9204904093505252
} | C14H11F2NO2 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cc(F)ccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1F', ['5', '16']]] |
CCOC(=O)CCN1CCN(C(=O)c2ccccc2)CC1 | {
"ESOL (logS)": -5.9567386,
"LogP": 1.3975999999999997,
"Molecular Weight": 290.36300000000006,
"QED": 0.76918745331132
} | C16H22N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
O=C1CCC(C(=O)OCc2nc3ccccc3s2)N1 | {
"ESOL (logS)": -4.3965684,
"LogP": 1.6180999999999999,
"Molecular Weight": 276.317,
"QED": 0.8649125161478033
} | C13H12N2O3S | ['[13*]C1CCC(=O)N1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[13*]C1CCC(=O)N1', ['6', '13']], ['[4*]C[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
COC(=O)C(CO)Nc1nc(C)nc2scc(CC(C)C)c12 | {
"ESOL (logS)": -7.0419242,
"LogP": 2.1440200000000003,
"Molecular Weight": 323.4180000000001,
"QED": 0.7924741155045621
} | C15H21N3O3S | ['[3*]OC', '[1*]C(=O)C([4*])CO', '[5*]N[5*]', '[14*]c1nc(C)nc2scc([16*])c12', '[8*]CC(C)C'] | [['[1*]C(=O)C([4*])CO', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)nc2scc([16*])c12', ['5', '14']], ['[8*]CC(C)C', '[14*]c1nc(C)nc2scc([16*])c12', ['8', '16']]] |
O=c1[nH]c(=S)[nH]c(-c2ccccc2F)c1Cc1c(O)ccc2ccccc12 | {
"ESOL (logS)": -6.963813300000001,
"LogP": 4.688190000000002,
"Molecular Weight": 378.4280000000001,
"QED": 0.4531977323110677
} | C21H15FN2O2S | ['[14*]c1[nH]c(=S)[nH]c(=O)c1[16*]', '[16*]c1ccccc1F', '[8*]C[8*]', '[16*]c1c(O)ccc2ccccc12'] | [['[8*]C[8*]', '[14*]c1[nH]c(=S)[nH]c(=O)c1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1c(O)ccc2ccccc12', ['8', '16']], ['[14*]c1[nH]c(=S)[nH]c(=O)c1[16*]', '[16*]c1ccccc1F', ['14', '16']]] |
CC(Oc1ccccc1)C(=O)NC(C)c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -7.148875800000001,
"LogP": 3.207600000000001,
"Molecular Weight": 309.36899999999997,
"QED": 0.7602670902443533
} | C18H19N3O2 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
O=C(Nc1cccc(Br)c1)C(Cl)Cl | {
"ESOL (logS)": -4.952821400000001,
"LogP": 3.191300000000001,
"Molecular Weight": 282.952,
"QED": 0.8296012617041949
} | C8H6BrCl2NO | ['[1*]C(=O)C(Cl)Cl', '[5*]N[5*]', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)C(Cl)Cl', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']]] |
CC(C)(CNC(=O)C1CCN(CCOCc2ccccc2)CC1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1 | {
"ESOL (logS)": -14.699331400000005,
"LogP": 5.820300000000006,
"Molecular Weight": 588.1520000000002,
"QED": 0.19107973452916516
} | C33H38ClN5O3 | ['[4*]CC([8*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccc(Cl)c(O)c1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]CC([8*])(C)C', '[14*]c1nc([14*])c([... |
Cc1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1C | {
"ESOL (logS)": -6.472074600000001,
"LogP": 2.25394,
"Molecular Weight": 318.40200000000016,
"QED": 0.8287766094614073
} | C15H18N4O2S | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])n[nH]c1=O', '[15*]C1CC1'] | [['[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(C)c(C)c1', ['5', '16']], ['[9*]n1c([14*])n[nH]c1=O', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])n[nH]c1=O', ['11', '14']]] |
CC(C)[C@H](C)Nc1cc(-c2nc3ccccc3nc2-c2ccc(F)cc2)ccn1 | {
"ESOL (logS)": -9.357347800000003,
"LogP": 5.954300000000005,
"Molecular Weight": 386.47400000000005,
"QED": 0.4600884824627823
} | C24H23FN4 | ['[4*][C@@H](C)C(C)C', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[14*]c1nc2ccccc2nc1[14*]', '[16*]c1ccc(F)cc1'] | [['[4*][C@@H](C)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[14*]c1nc2ccccc2nc1[14*]', '[14*]c1cc([16*])ccn1', ['14', '16']], ['[14*]c1nc2ccccc2nc1[14*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
O=C(NCC1CCOC1)Nc1ccc(Cl)cc1F | {
"ESOL (logS)": -5.1481564,
"LogP": 2.637100000000001,
"Molecular Weight": 272.707,
"QED": 0.8886847980346256
} | C12H14ClFN2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOC1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1F'] | [['[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(Cl)cc1F', ['5', '16']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']]] |
CCC[NH2+][C@@H](c1ccc(F)cc1C)[C@H]1CSCCS1 | {
"ESOL (logS)": -7.0932742000000015,
"LogP": 2.9972200000000013,
"Molecular Weight": 300.488,
"QED": 0.8999260183068416
} | C15H23FNS2+ | ['[4*]CCC', '[5*][NH2+][5*]', '[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1C', '[13*][C@H]1CSCCS1'] | [['[4*]CCC', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[13*][C@H]1CSCCS1', ['8', '13']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1C', ['8', '16']]] |
Oc1ccc(/C=N/Nc2ccc(Cl)nn2)c(O)c1O | {
"ESOL (logS)": -4.1406242,
"LogP": 1.6928,
"Molecular Weight": 280.67100000000005,
"QED": 0.38674383386836686
} | C11H9ClN4O3 | ['Oc1ccc(/C=N/Nc2ccc(Cl)nn2)c(O)c1O'] | [] |
CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | {
"ESOL (logS)": -12.486582,
"LogP": 1.8939000000000044,
"Molecular Weight": 770.8749999999997,
"QED": 0.18388615556627977
} | C39H52F2N6O8 | ['[7*]=CCCCC', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1cc(F)cc(F)c1', '[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]([15*])COC(=O)[C@@H]2C[C@@H](C)CN2C1=O', '[8*]CC'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]([15*])COC(=O)[C@@H]2C[C@@H](C)CN2C1=O', ['5', '15']], ['[7*]=CCCCC', '[1*]C(=O)C=[7*]... |
Cc1cc(NC(=O)N[C@@H]2CCCN(c3ccccc3F)C2=O)on1 | {
"ESOL (logS)": -5.2611856,
"LogP": 2.4392200000000006,
"Molecular Weight": 332.33500000000004,
"QED": 0.9035577462449498
} | C16H17FN4O3 | ['[14*]c1cc(C)no1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1CCC[C@@H]([15*])C1=O', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)no1', ['5', '14']], ['[5*]N[5*]', '[10*]N1CCC[C@@H]([15*])C1=O', ['5', '15']], ['[10*]N1CCC[C@@H]([15*])C1=O', '[16*]c1ccccc1F', ['10', '16']]] |
COc1ccc(C)cc1S(=O)(=O)Nc1cccc(Cl)c1Cl | {
"ESOL (logS)": -7.272725600000001,
"LogP": 4.111220000000003,
"Molecular Weight": 346.235,
"QED": 0.9063921052239411
} | C14H13Cl2NO3S | ['[3*]OC', '[12*]S(=O)(=O)c1cc(C)ccc1[16*]', '[5*]N[5*]', '[16*]c1cccc(Cl)c1Cl'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc(C)ccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)ccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1Cl', ['5', '16']]] |
COC(=O)CSc1nnc2c(n1)[nH]c1ccccc12 | {
"ESOL (logS)": -4.414547000000001,
"LogP": 1.7711999999999997,
"Molecular Weight": 274.30500000000006,
"QED": 0.578840591716608
} | C12H10N4O2S | ['[3*]OC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc2c(n1)[nH]c1ccccc12'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc2c(n1)[nH]c1ccccc12', ['11', '14']]] |
O=C(Cc1ccc(Br)cc1)NCc1cccs1 | {
"ESOL (logS)": -6.648124200000002,
"LogP": 3.3695000000000013,
"Molecular Weight": 310.216,
"QED": 0.9215188060270166
} | C13H12BrNOS | ['[1*]C(=O)C[8*]', '[16*]c1ccc(Br)cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
O=S(=O)(Nc1ccc2[nH]cc(CCN3CCCC3)c2c1)c1ccc2ccccc2c1 | {
"ESOL (logS)": -9.550136000000002,
"LogP": 4.760200000000005,
"Molecular Weight": 419.5500000000001,
"QED": 0.47353872304139377
} | C24H25N3O2S | ['[12*]S(=O)(=O)c1ccc2ccccc2c1', '[5*]N[5*]', '[16*]c1ccc2[nH]cc([16*])c2c1', '[4*]CC[8*]', '[5*]N1CCCC1'] | [['[4*]CC[8*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2ccccc2c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']]] |
CCCOc1ccc(Nc2nc(-c3cc4cc(OC)ccc4oc3=O)cs2)cc1 | {
"ESOL (logS)": -10.462794800000001,
"LogP": 5.457500000000003,
"Molecular Weight": 408.4790000000001,
"QED": 0.40957199163534647
} | C22H20N2O4S | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc2oc(=O)c([16*])cc2c1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc2oc(=O)c([16*])cc2c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc2oc(=O)c([16*])cc2c1', ['14', '1... |
COc1ccc(CCC(C)(C)CC(=O)[O-])c(OC)c1 | {
"ESOL (logS)": -7.5366778,
"LogP": 1.8025999999999998,
"Molecular Weight": 265.32899999999995,
"QED": 0.7540245800026603
} | C15H21O4- | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]CCC(C)(C)CC(=O)[O-]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CCC(C)(C)CC(=O)[O-]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=C(Nc1ncnc2ncn(COCc3ccccc3)c12)c1cccc(-c2ccccc2)c1 | {
"ESOL (logS)": -10.357556400000004,
"LogP": 4.919900000000005,
"Molecular Weight": 435.48700000000014,
"QED": 0.39239995775735337
} | C26H21N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cnc2ncnc([14*])c21', '[3*]OC[8*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1cccc([16*])c1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC[8*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[9*]n1cnc2ncnc([14*])c21', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[3*]OC[8*]', '[9*]n1cnc2ncnc([14*])c21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[16*]c1cccc([16*])c... |
C=CC[C@@H](O)[C@H]1OC(n2ccc(=O)c3c(N)ncnc32)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -3.3406953999999995,
"LogP": -1.0701000000000003,
"Molecular Weight": 334.332,
"QED": 0.5174665425842236
} | C15H18N4O5 | ['[8*][C@H](O)CC=C', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1ccc(=O)c2c(N)ncnc21'] | [['[8*][C@H](O)CC=C', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1ccc(=O)c2c(N)ncnc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
O=C1C(=O)c2ccccc2C2=C1CCC1(CCCCC1)O2 | {
"ESOL (logS)": -3.7086338000000016,
"LogP": 3.6764000000000028,
"Molecular Weight": 282.33899999999994,
"QED": 0.6817479460788407
} | C18H18O3 | ['O=C1C(=O)c2ccccc2C2=C1CCC1(CCCCC1)O2'] | [] |
CCc1ccc(S(=O)(=O)N2CCCC2c2ccncc2)s1 | {
"ESOL (logS)": -6.570940000000001,
"LogP": 3.231300000000002,
"Molecular Weight": 322.455,
"QED": 0.8681342032824528
} | C15H18N2O2S2 | ['[8*]CC', '[12*]S(=O)(=O)c1ccc([14*])s1', '[5*]N1CCCC1[13*]', '[16*]c1ccncc1'] | [['[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)c1ccc([14*])s1', ['5', '12']], ['[8*]CC', '[12*]S(=O)(=O)c1ccc([14*])s1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1ccncc1', ['13', '16']]] |
Fc1ccc(N2CCn3c(SCc4cccnc4)nnc32)cc1 | {
"ESOL (logS)": -6.485211600000001,
"LogP": 3.2562000000000015,
"Molecular Weight": 327.3880000000001,
"QED": 0.6884531616216305
} | C16H14FN5S | ['[16*]c1ccc(F)cc1', '[5*]N1CCn2c([14*])nnc21', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCn2c([14*])nnc21', '[16*]c1ccc(F)cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[11*]S[11*]', '[5*]N1CCn2c([14*])nnc21', ['11', '14']]] |
O=C(Nc1nccs1)C1CCCN(C(=O)NC2CC2)C1 | {
"ESOL (logS)": -4.538484,
"LogP": 1.6655999999999997,
"Molecular Weight": 294.3800000000001,
"QED": 0.8901638549152432
} | C13H18N4O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
CCCC(=O)Nc1ccc(OC)c(N2CCCC2=O)c1 | {
"ESOL (logS)": -6.6024612000000005,
"LogP": 2.560600000000001,
"Molecular Weight": 276.33599999999996,
"QED": 0.8988017751546454
} | C15H20N2O3 | ['[1*]C(=O)CCC', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[10*]N1CCCC1=O'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])c([16*])c1', ['10', '16']]] |
N#CCCCOc1cccc(CN2CCOC3(CCCC3)C2)c1 | {
"ESOL (logS)": -8.1793932,
"LogP": 3.5141800000000023,
"Molecular Weight": 314.4290000000001,
"QED": 0.7537965594455551
} | C19H26N2O2 | ['[4*]CCCC#N', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCOC2(CCCC2)C1'] | [['[3*]O[3*]', '[4*]CCCC#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOC2(CCCC2)C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1cccnc1 | {
"ESOL (logS)": -3.7260258,
"LogP": 1.6694399999999998,
"Molecular Weight": 282.303,
"QED": 0.6495516205588405
} | C15H14N4O2 | ['[7*]=Cc1cc(C)n([9*])c1C', '[7*]=C1NC(=O)NC1=O', '[16*]c1cccnc1'] | [['[7*]=Cc1cc(C)n([9*])c1C', '[7*]=C1NC(=O)NC1=O', ['7', '7']], ['[7*]=Cc1cc(C)n([9*])c1C', '[16*]c1cccnc1', ['9', '16']]] |
NCCC1CNC(=O)c2cc(-c3cc(Cl)ccc3F)c(-c3ccccc3)n21 | {
"ESOL (logS)": -7.526071800000001,
"LogP": 4.247900000000002,
"Molecular Weight": 383.8540000000001,
"QED": 0.707197394463905
} | C21H19ClFN3O | ['[14*]c1c([16*])cc2n1C(CCN)CNC2=O', '[16*]c1cc(Cl)ccc1F', '[16*]c1ccccc1'] | [['[14*]c1c([16*])cc2n1C(CCN)CNC2=O', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1c([16*])cc2n1C(CCN)CNC2=O', '[16*]c1cc(Cl)ccc1F', ['16', '16']]] |
COCCNC(=O)c1ccc(COC(C)C)cc1 | {
"ESOL (logS)": -7.5665352,
"LogP": 1.9877999999999998,
"Molecular Weight": 251.32599999999996,
"QED": 0.7538392541771545
} | C14H21NO3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C/C=C/C[C@@H](C)C(O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | {
"ESOL (logS)": -19.333806999999997,
"LogP": 3.2690000000000046,
"Molecular Weight": 1202.634999999999,
"QED": 0.14792471467331686
} | C62H111N11O12 | ['[7*]=CC', '[7*]=CC[C@@H](C)C([8*])O', '[13*][C@@H]1NC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])NC(=O)[C@H]([13*])N(C)C(=O)CN(C)C1=O', '[8*]CC', '[8*]CC(C)C', '[8*]C(C)C', '[8*]CC(C)C', '[8*]CC(C)C', '[8*]CC(C)C... | [['[7*]=CC', '[7*]=CC[C@@H](C)C([8*])O', ['7', '7']], ['[7*]=CC[C@@H](C)C([8*])O', '[13*][C@@H]1NC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])NC(=O)[C@H]([13*])N(C)C(=O)CN(C)C1=O', ['8', '13']], ['[8*]CC', '[13*][C... |
O=C([O-])c1ccc(Nc2cc(-c3cccnc3)ncn2)cc1 | {
"ESOL (logS)": -5.180789,
"LogP": 1.6456999999999995,
"Molecular Weight": 291.29,
"QED": 0.7855358751678009
} | C16H11N4O2- | ['[6*]C(=O)[O-]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[16*]c1cccnc1'] | [['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)[O-]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cc([14*])ncn1', '[16*]c1cccnc1', ['14', '16']]] |
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