smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccc(CCNC(=O)c2cc(=O)c(OC)co2)cc1 | {
"ESOL (logS)": -6.7911318,
"LogP": 1.6295000000000002,
"Molecular Weight": 303.314,
"QED": 0.877297784146749
} | C16H17NO5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(=O)c([16*])co1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[14*]c1cc(=O)c([16*])co1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c([16*])co1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cccnc1CNC(=O)c1c[nH]nc1-c1cccc(Cl)c1 | {
"ESOL (logS)": -6.6150970000000004,
"LogP": 3.363520000000001,
"Molecular Weight": 326.78700000000003,
"QED": 0.771925029647382
} | C17H15ClN4O | ['[14*]c1ncccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncccc1C', ['8', '14']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | {
"ESOL (logS)": -7.866436200000001,
"LogP": 1.1331999999999995,
"Molecular Weight": 418.47100000000023,
"QED": 0.697094353080519
} | C20H22N2O6S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C[8*])C(=O)O', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[4*]C(C[8*])C(=O)O', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)/N=C1\S/C(=C\c2ccc(CCO)cc2)C(=O)N1c1ccccc1 | {
"ESOL (logS)": -8.069434200000003,
"LogP": 4.106700000000003,
"Molecular Weight": 366.4860000000001,
"QED": 0.8105231961192126
} | C21H22N2O2S | ['[7*]=C1S/C(=N\\C(C)C)N([10*])C1=O', '[7*]=Cc1ccc([16*])cc1', '[8*]CCO', '[16*]c1ccccc1'] | [['[7*]=C1S/C(=N\\C(C)C)N([10*])C1=O', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[8*]CCO', '[7*]=Cc1ccc([16*])cc1', ['8', '16']], ['[7*]=C1S/C(=N\\C(C)C)N([10*])C1=O', '[16*]c1ccccc1', ['10', '16']]] |
O=C1CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN1 | {
"ESOL (logS)": -3.7190802000000067,
"LogP": -2.374599999999992,
"Molecular Weight": 538.5610000000003,
"QED": 0.22580253373369175
} | C26H30N6O7 | ['[13*][C@@H]1NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H]([13*])NC(=O)CNC1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccc(O)cc1'] | [['[8*]C[8*]', '[13*][C@@H]1NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H]([13*])NC(=O)CNC1=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H]([13*])NC(=O)CNC1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
Cc1ccc(CNS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1 | {
"ESOL (logS)": -6.137487,
"LogP": 2.5799200000000004,
"Molecular Weight": 329.377,
"QED": 0.7464894595740779
} | C17H15NO4S | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2oc(=O)ccc2c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2oc(=O)ccc2c1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
C#Cc1cccc(CCNC(=O)CSc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]2O)c1 | {
"ESOL (logS)": -9.1545114,
"LogP": 0.7702999999999993,
"Molecular Weight": 509.55200000000013,
"QED": 0.10576472951714926
} | C22H23N9O4S | ['[16*]c1cccc(C#C)c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nc2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CN=[N+]=[N-]'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CN=[N+]=[N-]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[4*]CC[8*]', '[16*]c1cccc(C#C)c1', ['8', '16']], ['[9*]n1c([14*])nc2c(N)ncnc21', '[13*][C@@H]1O[C@H]([1... |
c1ccc(C(CN2CCN(CCNCc3cccnc3)CC2)c2ccccc2)cc1 | {
"ESOL (logS)": -10.934701000000002,
"LogP": 3.6209000000000024,
"Molecular Weight": 400.5700000000001,
"QED": 0.5561003689672169
} | C26H32N4 | ['[16*]c1ccccc1', '[4*]CC([8*])[8*]', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[16*]c1ccccc1'] | [['[4*]CC([8*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]CC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccnc1... |
CC1=C(/C=C/C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C(C)(C)CCC1O | {
"ESOL (logS)": -7.992064400000003,
"LogP": 4.230700000000004,
"Molecular Weight": 341.4070000000001,
"QED": 0.4935403605130365
} | C20H23NO4 | ['[7*]=CC1=C(C)C(O)CCC1(C)C', '[7*]=CC(=O)C=[7*]', '[7*]=Cc1ccc([N+](=O)[O-])cc1'] | [['[7*]=CC1=C(C)C(O)CCC1(C)C', '[7*]=CC(=O)C=[7*]', ['7', '7']], ['[7*]=CC(=O)C=[7*]', '[7*]=Cc1ccc([N+](=O)[O-])cc1', ['7', '7']]] |
Cc1ccccc1O[C@@H](C)CNC(=O)c1c(O)cccc1O | {
"ESOL (logS)": -6.586538000000001,
"LogP": 2.603520000000001,
"Molecular Weight": 301.342,
"QED": 0.7929205440837775
} | C17H19NO4 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[4*]C[C@@H]([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(O)cccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[C@@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]C[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(O)cccc1O', ['6', '16']]] |
COCc1ccccc1CNC(=O)NCCC(C)C | {
"ESOL (logS)": -8.0824168,
"LogP": 2.678300000000001,
"Molecular Weight": 264.36899999999997,
"QED": 0.7952112511756916
} | C15H24N2O2 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC1CCCN(CCCN2C(=O)C3C(C(=O)Nc4cccc(Cl)c4)C4C=CC3(O4)C2C(=O)NC2CCCCC2)C1 | {
"ESOL (logS)": -11.346705200000002,
"LogP": 4.000000000000003,
"Molecular Weight": 569.146,
"QED": 0.4626785749293606
} | C31H41ClN4O4 | ['[5*]N1CCCC(C)C1', '[4*]CCC[8*]', '[10*]N1C(=O)C2C([15*])C3C=CC2(O3)C1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N1CCCC(C)C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[10*]N1C(=O)C2C([15*])C3C=CC2(O3)C1[13*]', ['6', '13']], ['[1*]C([6*])... |
COC(=O)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1 | {
"ESOL (logS)": -6.624714,
"LogP": 2.4151000000000007,
"Molecular Weight": 305.35499999999996,
"QED": 0.8610540822425746
} | C15H15NO4S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']]] |
CCN(CC)c1ncnc2ccc(C#CCNC(=O)c3cc(Cl)nn(Cc4ccc(F)c(F)c4)c3=O)cc12 | {
"ESOL (logS)": -10.211497000000003,
"LogP": 3.794100000000002,
"Molecular Weight": 536.9700000000003,
"QED": 0.361259102674288
} | C27H23ClF2N6O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC#Cc1ccc2ncnc([14*])c2c1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc(Cl)cc([16*])c1=O', '[8*]C[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC#Cc1ccc2ncnc([14*])c2c1', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[4*]CC#Cc1ccc2ncnc([14*])c2c1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc(Cl)cc([16*])c1=O', ['6', '16']], [... |
COc1cccc(C(=O)Nc2cc(NC(C)=O)ccc2Cl)c1F | {
"ESOL (logS)": -6.887842000000001,
"LogP": 3.6984000000000012,
"Molecular Weight": 336.75,
"QED": 0.8942220702665208
} | C16H14ClFN2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']]] |
CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCC(C)(C)NCCO)C(C)C | {
"ESOL (logS)": -24.866427200000004,
"LogP": 4.312700000000005,
"Molecular Weight": 774.1010000000001,
"QED": 0.07964205467554064
} | C43H75N5O7 | ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[3*]OCOC', '[5*]N[5*]', '[1*]C(=O)[C@@H](C[C@H](O)[C@@H]([4*])C[8*])C(C)C', '[15*]C1CCCCC1', '[5*]N[5*]', '[4*]CC([4*])(C)C', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](C[C@H](O)[C@@H]([4*])C[8*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OCOC', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)... |
O=C(Cn1cc(Cl)c(=O)[nH]c1=O)Nc1ccc(F)cc1F | {
"ESOL (logS)": -4.3184575999999995,
"LogP": 1.1068999999999998,
"Molecular Weight": 315.663,
"QED": 0.889547903101323
} | C12H8ClF2N3O3 | ['[1*]C(=O)C[8*]', '[9*]n1cc(Cl)c(=O)[nH]c1=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc(Cl)c(=O)[nH]c1=O', ['8', '9']]] |
CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc(Cl)c(Cl)c2)cc1 | {
"ESOL (logS)": -8.234501600000003,
"LogP": 5.8373000000000035,
"Molecular Weight": 445.3230000000002,
"QED": 0.3977061509396372
} | C22H14Cl2O4S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[14*]c1oc2ccccc2c(=O)c1[16*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[14*]c1oc2ccccc2c(=O)c1[16*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['14', '16']], ['[14*]c1oc2ccccc2c(=O)c1[16*]', '[16*]c1ccc(Cl)c(Cl)c1', ['16', '16']]] |
CN1CCN(C(=O)c2ccnc3ccccc23)CC1 | {
"ESOL (logS)": -2.9871022,
"LogP": 1.6224,
"Molecular Weight": 255.32099999999997,
"QED": 0.7767110218540532
} | C15H17N3O | ['[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[16*]c1ccnc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccnc2ccccc12', ['6', '16']]] |
C=CC(O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(CCC)ccc2OS(=O)(=O)O)c1 | {
"ESOL (logS)": -10.006726000000002,
"LogP": 0.8857999999999997,
"Molecular Weight": 526.5600000000003,
"QED": 0.19085669075057995
} | C24H30O11S | ['[8*]C(O)C=C', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[16*]c1ccc([16*])c([16*])c1', '[8*]CCC', '[3*]OS(=O)(=O)O'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OS(=O)(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']], ['[8*]C(O)C=C', '[16*]c1ccc([16*])c(... |
Cc1n[nH]c(C(NC(=O)c2cc(-c3ccc(F)cc3)on2)C(C)C)n1 | {
"ESOL (logS)": -7.1184660000000015,
"LogP": 3.034320000000001,
"Molecular Weight": 343.3620000000001,
"QED": 0.7420567552466147
} | C17H18FN5O2 | ['[14*]c1nc(C)n[nH]1', '[4*]C([8*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]C([8*])C(C)C', '[14*]c1nc(C)n[nH]1', ['8', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1cc(C)nc(SCCC(=O)NC(C)(C)C)n1 | {
"ESOL (logS)": -5.6967818,
"LogP": 2.4903400000000007,
"Molecular Weight": 267.39799999999997,
"QED": 0.6724347035152172
} | C13H21N3OS | ['[14*]c1nc(C)cc(C)n1', '[11*]S[11*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(C)cc(C)n1', ['11', '14']]] |
CCNC(=O)Nc1ccc2ncc(Nc3cc(Cl)c(O)c(Cl)c3)nc2n1 | {
"ESOL (logS)": -7.0490368000000005,
"LogP": 3.922200000000001,
"Molecular Weight": 393.2340000000001,
"QED": 0.5001190017046581
} | C16H14Cl2N6O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccc2ncc([14*])nc2n1', '[5*]N[5*]', '[16*]c1cc(Cl)c(O)c(Cl)c1'] | [['[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']], ['[5*]N[5*]', '[14*]c1ccc2ncc([14*])nc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc2ncc([14*])nc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(Cl)c(O)c(Cl)c1', ['5', '16']]] |
Cc1noc(CNS(=O)(=O)c2ccccc2F)n1 | {
"ESOL (logS)": -4.7131332,
"LogP": 0.9956200000000002,
"Molecular Weight": 271.273,
"QED": 0.896094176726313
} | C10H10FN3O3S | ['[14*]c1nc(C)no1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1F', ['5', '12']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
COc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)cc1OC | {
"ESOL (logS)": -9.615290600000002,
"LogP": 4.138000000000003,
"Molecular Weight": 405.86300000000017,
"QED": 0.5908865013757778
} | C18H16ClN3O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1cccc(Cl)c1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[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']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], [... |
O=C(CNC(=O)c1n[nH]c2c1CCc1ncccc1-2)Nc1ccccc1 | {
"ESOL (logS)": -5.7131875999999995,
"LogP": 1.9387999999999994,
"Molecular Weight": 347.378,
"QED": 0.6713722445926918
} | C19H17N5O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c2c1CCc1ncccc1-2', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2c1CCc1ncccc1-2', ['6', '14']]] |
CN(C(=O)c1cn(C)c(=O)c2ccccc12)c1ccccc1F | {
"ESOL (logS)": -4.907179600000001,
"LogP": 2.954200000000001,
"Molecular Weight": 310.32800000000003,
"QED": 0.7301186946454056
} | C18H15FN2O2 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cn(C)c(=O)c2ccccc12', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cn(C)c(=O)c2ccccc12', ['6', '16']]] |
Cc1cc(C)n2nc(C(=O)OCc3nc4ccccc4o3)nc2n1 | {
"ESOL (logS)": -4.947318600000001,
"LogP": 2.2393400000000003,
"Molecular Weight": 323.31200000000007,
"QED": 0.5334106683856993
} | C16H13N5O3 | ['[14*]c1nc2nc(C)cc(C)n2n1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc2ccccc2o1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc2nc(C)cc(C)n2n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nc2ccccc2o1', ['8', '14']]] |
COc1ccc(CNC(=O)CCCc2nc3ccccc3s2)cc1 | {
"ESOL (logS)": -9.285497600000001,
"LogP": 3.9440000000000026,
"Molecular Weight": 340.448,
"QED": 0.7085227827872899
} | C19H20N2O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(Cl)cc1N1CCN(C(=O)Cn2nc(C)n3c(cc4sccc43)c2=O)CC1 | {
"ESOL (logS)": -6.522756400000003,
"LogP": 3.329740000000002,
"Molecular Weight": 455.97100000000023,
"QED": 0.4750882763397447
} | C22H22ClN5O2S | ['[16*]c1cc(Cl)ccc1C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[9*]n1nc(C)n2c(cc3sccc32)c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cc(Cl)ccc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)n2c(cc3sccc32)c1=O', ['8', '9']]] |
COc1cc2oc(-c3cccc(OC(=O)N4CCOCC4)c3)cc(=O)c2c(O)c1OC | {
"ESOL (logS)": -6.754629800000002,
"LogP": 3.0138000000000016,
"Molecular Weight": 427.4090000000002,
"QED": 0.6771028970381905
} | C22H21NO8 | ['[3*]OC', '[14*]c1cc(=O)c2c(O)c([16*])c([16*])cc2o1', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCOCC1', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]OC', '[14*]c1cc(=O)c2c(O)c([16*])c([16*])cc2o1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[14*]c1cc(=O)c2c(O)c([16*])c([16*])cc2o1', ['3', '16']], ['[14*]c1cc(=O)c2c(O)c([16*])c([16*])c... |
Cc1cccc(-c2nc3ccc(C)cn3c2NCc2ccccc2)c1 | {
"ESOL (logS)": -7.861123400000002,
"LogP": 5.230240000000004,
"Molecular Weight": 327.43100000000004,
"QED": 0.5559102304407385
} | C22H21N3 | ['[16*]c1cccc(C)c1', '[14*]c1nc2ccc(C)cn2c1[14*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(C)cn2c1[14*]', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nc2ccc(C)cn2c1[14*]', '[16*]c1cccc(C)c1', ['14', '16']]] |
O=C1CC(CBr)=NN1c1c2ccccc2nc2ccc(Cl)cc12 | {
"ESOL (logS)": -6.384912400000001,
"LogP": 4.529000000000002,
"Molecular Weight": 388.6520000000001,
"QED": 0.4781515214339723
} | C17H11BrClN3O | ['[10*]N1N=C(CBr)CC1=O', '[16*]c1c2ccccc2nc2ccc(Cl)cc12'] | [['[10*]N1N=C(CBr)CC1=O', '[16*]c1c2ccccc2nc2ccc(Cl)cc12', ['10', '16']]] |
COc1ccc(CNc2ncnc(-c3ccco3)c2N(C)C)cc1 | {
"ESOL (logS)": -7.985859800000002,
"LogP": 3.423300000000002,
"Molecular Weight": 324.38400000000007,
"QED": 0.7493757601779555
} | C18H20N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncnc([14*])c1[16*]', '[14*]c1ccco1', '[5*]N(C)C'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1[16*]', ['5', '14']], ['[5*]N(C)C', '[14*]c1ncnc([14*])c1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1ncnc([14*])c1[16*]', '[14*]c1ccco1', ['14', '14']]] |
CC(=O)NCCC(=O)OCc1coc(-c2cccs2)n1 | {
"ESOL (logS)": -6.8855334,
"LogP": 1.9724999999999995,
"Molecular Weight": 294.332,
"QED": 0.8237249934331857
} | C13H14N2O4S | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1coc([14*])n1', '[14*]c1cccs1'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
CC(=O)c1ccccc1NC(=O)c1ccc2c(c1)CCC2 | {
"ESOL (logS)": -5.8809278,
"LogP": 3.630200000000002,
"Molecular Weight": 279.339,
"QED": 0.8719973921653442
} | C18H17NO2 | ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC2', ['6', '16']]] |
CN1CC(=O)N2CC(NC(=O)C(C)(C)n3cccc3)CC2C1=O | {
"ESOL (logS)": -3.565904400000001,
"LogP": -0.21909999999999852,
"Molecular Weight": 318.37700000000007,
"QED": 0.8372388083004672
} | C16H22N4O3 | ['[15*]C1CC2C(=O)N(C)CC(=O)N2C1', '[5*]N[5*]', '[1*]C(=O)C([8*])(C)C', '[9*]n1cccc1'] | [['[1*]C(=O)C([8*])(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC2C(=O)N(C)CC(=O)N2C1', ['5', '15']], ['[1*]C(=O)C([8*])(C)C', '[9*]n1cccc1', ['8', '9']]] |
O=C(NN1C(=O)c2ccccc2NC1c1ccc([N+](=O)[O-])o1)c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -7.3994392000000015,
"LogP": 3.007500000000001,
"Molecular Weight": 423.3410000000002,
"QED": 0.4674487610621128
} | C19H13N5O7 | ['[6*]C(=O)NN1C(=O)c2ccccc2NC1[13*]', '[14*]c1ccc([N+](=O)[O-])o1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[6*]C(=O)NN1C(=O)c2ccccc2NC1[13*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['6', '16']], ['[6*]C(=O)NN1C(=O)c2ccccc2NC1[13*]', '[14*]c1ccc([N+](=O)[O-])o1', ['13', '14']]] |
CSc1ccc(CNC(=O)c2cccnc2)cc1 | {
"ESOL (logS)": -5.8598502,
"LogP": 2.733500000000001,
"Molecular Weight": 258.346,
"QED": 0.8573744473358033
} | C14H14N2OS | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
COc1cc(CCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc(OC)c1OC | {
"ESOL (logS)": -11.698653000000006,
"LogP": 4.156820000000003,
"Molecular Weight": 490.62200000000047,
"QED": 0.5673863360752496
} | C25H34N2O6S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1C', '[5*]N1CCCCCC1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[5*]N1CCCCCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '12']], ['[5*]N[5*]', '[12... |
COC(=O)CCSc1nnc(-c2ccco2)n1C1CCCCC1 | {
"ESOL (logS)": -8.227714800000003,
"LogP": 3.698500000000003,
"Molecular Weight": 335.42900000000026,
"QED": 0.5920234243872434
} | C16H21N3O3S | ['[3*]OC', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[14*]c1ccco1', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CCCCC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[14*]c1ccco1', ['14', '14']]] |
CN(CC(=O)NC1(C#N)CCCCC1)Cc1nccn1C(F)F | {
"ESOL (logS)": -7.194438999999999,
"LogP": 2.0526799999999996,
"Molecular Weight": 325.3629999999999,
"QED": 0.8685707264701027
} | C15H21F2N5O | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1(C#N)CCCCC1', '[4*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[15*]C1(C#N)CCCCC1', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[8*]C(F)F', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']]] |
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)CO.O=C(O)/C=C/C(=O)O | {
"ESOL (logS)": -13.661955800000003,
"LogP": 1.9642000000000022,
"Molecular Weight": 627.1790000000004,
"QED": 0.17624864492426257
} | C30H47ClN4O8 | ['[1*]C(=O)[C@@H](C[C@H](O)[C@@H](N)C[4*])C(C)C', '[5*]N1CC(=O)N([10*])CC1(C)C', '[16*]c1ccccc1Cl', '[5*]N[5*]', '[4*]CC(C)(C)CO', '[7*]=CC(=O)O', '[7*]=CC(=O)O'] | [['[1*]C(=O)[C@@H](C[C@H](O)[C@@H](N)C[4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](C[C@H](O)[C@@H](N)C[4*])C(C)C', '[5*]N1CC(=O)N([10*])CC1(C)C', ['4', '5']], ['[4*]CC(C)(C)CO', '[5*]N[5*]', ['4', '5']], ['[7*]=CC(=O)O', '[7*]=CC(=O)O', ['7', '7']], ['[5*]N1CC(=O)N([10*])CC1(C)C', '[16*]c1ccccc1Cl', ['10', ... |
O=C(OCc1ccccc1)N1N=NC2C1C1CC(OCc3ccccc3)(OCc3ccccc3)C2O1 | {
"ESOL (logS)": -11.486194000000005,
"LogP": 5.0442000000000045,
"Molecular Weight": 485.54000000000025,
"QED": 0.4175029131806432
} | C28H27N3O5 | ['[1*]C(=O)N1N=NC2C1C1CC([15*])([15*])C2O1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)N1N=NC2C1C1CC([15*])([15*])C2O1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)N1N=NC2C1C1CC([15*])([15*])C2O1', ['3', '15']], ['[3*]O[3*]', '[1*]C(=O)N1N=NC2C1C1CC([15*])([15*])C2O1'... |
Cn1ncc(N2CCC(Nc3ccccc3F)CC2)c(Cl)c1=O | {
"ESOL (logS)": -5.4239786,
"LogP": 2.6537000000000006,
"Molecular Weight": 336.79800000000006,
"QED": 0.9358853815360235
} | C16H18ClFN4O | ['[16*]c1cnn(C)c(=O)c1Cl', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[5*]N1CCC([15*])CC1', '[16*]c1cnn(C)c(=O)c1Cl', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
COc1ccc(CNCc2cc(OC)ccc2OC)cc1.O=C(O)C(=O)O | {
"ESOL (logS)": -8.125250600000001,
"LogP": 2.1578,
"Molecular Weight": 377.39300000000014,
"QED": 0.6291059832945092
} | C19H23NO7 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC', 'O=C(O)C(=O)O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(... |
Nc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1 | {
"ESOL (logS)": -5.806398600000001,
"LogP": 3.3637000000000024,
"Molecular Weight": 294.3980000000001,
"QED": 0.8822884294879965
} | C19H22N2O | ['[16*]c1cccc(N)c1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(N)c1', ['6', '16']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(NC(C)=O)cc1)N2C | {
"ESOL (logS)": -5.1937952,
"LogP": 2.3843000000000005,
"Molecular Weight": 316.40100000000007,
"QED": 0.8699909103955978
} | C18H24N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[15*][C@@H]1C2CC[C@H](C[C@@H]1[15*])N2C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*][C@@H]1C2CC[C@H](C[C@@H]1[15*])N2C', ['6', '15']], ['[15*][C@@H]1C2CC[C@H](C[C@@H]1[15*])N2C', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
Cc1ccc(C(=O)NCc2nnc(C3CCC3)n2C)c(F)c1 | {
"ESOL (logS)": -5.894464200000001,
"LogP": 2.4601200000000008,
"Molecular Weight": 302.353,
"QED": 0.943509961851445
} | C16H19FN4O | ['[16*]c1ccc(C)cc1F', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc([14*])n1C', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1F', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[14*]c1nnc([14*])n1C', '[15*]C1CCC1', ['14', '15']]] |
CC(C)[C@@H]1Cc2nc3ccccc3c(N)c2C1 | {
"ESOL (logS)": -3.7935166000000002,
"LogP": 3.187800000000001,
"Molecular Weight": 226.32299999999998,
"QED": 0.8107000850575861
} | C15H18N2 | ['[8*]C(C)C', '[15*][C@@H]1Cc2nc3ccccc3c(N)c2C1'] | [['[8*]C(C)C', '[15*][C@@H]1Cc2nc3ccccc3c(N)c2C1', ['8', '15']]] |
NC(=O)N1CCCc2cc(-c3cncc(-c4ccc(N5CCOCC5)nc4)c3)cnc21 | {
"ESOL (logS)": -5.9905120000000025,
"LogP": 2.8735000000000017,
"Molecular Weight": 416.48500000000024,
"QED": 0.7051248332346063
} | C23H24N6O2 | ['[1*]C(N)=O', '[5*]N1CCCc2cc([16*])cnc21', '[16*]c1cncc([16*])c1', '[14*]c1ccc([16*])cn1', '[5*]N1CCOCC1'] | [['[1*]C(N)=O', '[5*]N1CCCc2cc([16*])cnc21', ['1', '5']], ['[5*]N1CCOCC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N1CCCc2cc([16*])cnc21', '[16*]c1cncc([16*])c1', ['16', '16']], ['[16*]c1cncc([16*])c1', '[14*]c1ccc([16*])cn1', ['16', '16']]] |
CCc1ccc(CNC(=O)CNS(=O)(=O)c2cn(C)cn2)s1 | {
"ESOL (logS)": -7.0175462,
"LogP": 0.6386999999999997,
"Molecular Weight": 342.446,
"QED": 0.7720739604048876
} | C13H18N4O3S2 | ['[8*]CC', '[14*]c1ccc([14*])s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)cn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)cn1', ['5', '12']], ['[8*]CC', '[14*]c1ccc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])s1', ['8', '14']]] |
COCCOC(=O)Cn1c(=O)c(C)nc2ccc(N)cc21 | {
"ESOL (logS)": -5.118437,
"LogP": 0.47672000000000014,
"Molecular Weight": 291.307,
"QED": 0.48866524546046264
} | C14H17N3O4 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)c(C)nc2ccc(N)cc21'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c(C)nc2ccc(N)cc21', ['8', '9']]] |
CCCCO[C@H]1C[C@H](N(C)C(=O)Cn2ccc(=O)[nH]c2=O)C1(C)C | {
"ESOL (logS)": -7.332648,
"LogP": 0.9787999999999999,
"Molecular Weight": 337.4200000000001,
"QED": 0.7517899064691415
} | C17H27N3O4 | ['[4*]CCCC', '[3*]O[3*]', '[15*][C@H]1C[C@H]([15*])C1(C)C', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[9*]n1ccc(=O)[nH]c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1C[C@H]([15*])C1(C)C', ['3', '15']], ['[5*]N([5*])C', '[15*][C@H]1C[C@H]([15*])C1(C)C', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1ccc(=O)[nH]c1=O', ['8', '9']]] |
COc1cc(NCC[C@@H]2CCCCN2)c2ncccc2c1 | {
"ESOL (logS)": -6.921549200000001,
"LogP": 3.1875000000000018,
"Molecular Weight": 285.391,
"QED": 0.8854224200164054
} | C17H23N3O | ['[3*]OC', '[16*]c1cc([16*])c2ncccc2c1', '[5*]N[5*]', '[4*]CC[8*]', '[13*][C@@H]1CCCCN1'] | [['[3*]OC', '[16*]c1cc([16*])c2ncccc2c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c2ncccc2c1', ['5', '16']], ['[4*]CC[8*]', '[13*][C@@H]1CCCCN1', ['8', '13']]] |
O=C1Nc2ccccc2N(O)N1c1cc(-c2ccccc2Cl)no1 | {
"ESOL (logS)": -5.602351400000002,
"LogP": 4.157700000000001,
"Molecular Weight": 342.742,
"QED": 0.7304697113026623
} | C16H11ClN4O3 | ['[10*]N1C(=O)Nc2ccccc2N1O', '[14*]c1cc([14*])on1', '[16*]c1ccccc1Cl'] | [['[10*]N1C(=O)Nc2ccccc2N1O', '[14*]c1cc([14*])on1', ['10', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1Cl', ['14', '16']]] |
Cc1nn(-c2ccccc2)c(N)c1C1(O)C(=O)N(C)c2ccccc21 | {
"ESOL (logS)": -4.1755384,
"LogP": 1.97522,
"Molecular Weight": 334.379,
"QED": 0.7503654544757841
} | C19H18N4O2 | ['[9*]n1nc(C)c(C2(O)C(=O)N(C)c3ccccc32)c1N', '[16*]c1ccccc1'] | [['[9*]n1nc(C)c(C2(O)C(=O)N(C)c3ccccc32)c1N', '[16*]c1ccccc1', ['9', '16']]] |
Cn1nc(C(C)(C)C)cc1C(=O)Nc1cc(C#N)cn1C(C)(C)C | {
"ESOL (logS)": -5.094868800000002,
"LogP": 3.398080000000002,
"Molecular Weight": 327.4320000000001,
"QED": 0.9182287562545146
} | C18H25N5O | ['[14*]c1cc([14*])n(C)n1', '[8*]C(C)(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc(C#N)cc1[14*]', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc(C#N)cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[8*]C(C)(C)C', '[9*]n1cc(C#N)cc1[14*]', ['8', '9']], ['[8*]C(C)(C)C', '[14*]c1cc([14*])n(C)n1', ['8', '14']]] |
Cc1nnc(SCC(=O)Nc2cccc(F)c2)n1C1CC1 | {
"ESOL (logS)": -6.802000800000002,
"LogP": 2.7913200000000007,
"Molecular Weight": 306.3660000000001,
"QED": 0.8629888693253931
} | C14H15FN4OS | ['[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(F)c1', '[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*]c1cccc(F)c1', ['5', '16']], ['[9*]n1c([14*])nnc1C', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
COc1ccc(CN(C(=O)C2CCCC2)C2CC2)cc1 | {
"ESOL (logS)": -7.230063200000001,
"LogP": 3.376400000000002,
"Molecular Weight": 273.3759999999999,
"QED": 0.8228290209422923
} | C17H23NO2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(c1ccc(-n2cncn2)cc1)N1CCN(c2nccs2)CC1 | {
"ESOL (logS)": -4.7708604,
"LogP": 1.6862000000000001,
"Molecular Weight": 340.4120000000001,
"QED": 0.7257126035727628
} | C16H16N6OS | ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1', '[5*]N1CCN([5*])CC1', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1cnn(C2CCN(C(=O)c3ccc4[nH]cnc4c3)CC2)c1 | {
"ESOL (logS)": -4.5115382,
"LogP": 2.5451200000000007,
"Molecular Weight": 309.3730000000001,
"QED": 0.790822906873318
} | C17H19N5O | ['[9*]n1cc(C)cn1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1', ['6', '16']], ['[9*]n1cc(C)cn1', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
CCC1COCCN1Cc1ccc(OC)c(COC)c1 | {
"ESOL (logS)": -7.293168,
"LogP": 2.452400000000001,
"Molecular Weight": 279.38,
"QED": 0.8001451321958026
} | C16H25NO3 | ['[8*]CC', '[5*]N1CCOCC1[13*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[3*]OC'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[8*]CC', '[5*]N1CCOCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cccnc2=O)[C@@H](F)[C@@H]1O)Oc1ccccc1 | {
"ESOL (logS)": -9.3830786,
"LogP": 1.1944999999999983,
"Molecular Weight": 471.3780000000001,
"QED": 0.4051541836572453
} | C19H23FN3O8P | ['[3*]OC', '[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@H]1F', '[9*]n1cccnc1=O', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@H]1F', ['8', '13']], ['[9*]n1cccnc1=O', '[13*][C@@H]1O[C@H]([13*])... |
COc1cc(C2NC(=O)NC(C)=C2C(=O)O)ccc1OCCn1c2ccccc2c2ccccc21 | {
"ESOL (logS)": -10.309978600000003,
"LogP": 4.594600000000003,
"Molecular Weight": 471.51300000000026,
"QED": 0.3658478426031137
} | C27H25N3O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[13*]C1NC(=O)NC(C)=C1C(=O)O', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1c2ccccc2c2ccccc21'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[9*]n1c2ccccc2c2ccccc21', ['8', '9']], ['[13*]C1NC(=O)NC(C)=C1C(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['13', '16']]] |
CC(=O)Nc1ccc(Cl)c(NC(=O)Cc2ccc(C)nc2)c1 | {
"ESOL (logS)": -6.445513800000001,
"LogP": 3.1830200000000017,
"Molecular Weight": 317.776,
"QED": 0.9094217855735667
} | C16H16ClN3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(C)nc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)nc1', ['8', '16']]] |
CC(C)C(=O)NC(Nc1cccc2cccnc12)C(Cl)(Cl)Cl | {
"ESOL (logS)": -7.298742400000001,
"LogP": 4.115200000000002,
"Molecular Weight": 360.672,
"QED": 0.6369175070547045
} | C15H16Cl3N3O | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[4*]C([4*])C(Cl)(Cl)Cl', '[5*]N[5*]', '[16*]c1cccc2cccnc12'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C([4*])C(Cl)(Cl)Cl', '[5*]N[5*]', ['4', '5']], ['[4*]C([4*])C(Cl)(Cl)Cl', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2cccnc12', ['5', '16']]] |
COc1ccc(NC(=O)c2ccc3c(c2)CCC3)cc1 | {
"ESOL (logS)": -5.6842396000000015,
"LogP": 3.436200000000002,
"Molecular Weight": 267.328,
"QED": 0.9247881002995719
} | C17H17NO2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC2', ['6', '16']]] |
COCCNC(=O)C1CC(=O)N(c2ccc(C)cc2C)C1 | {
"ESOL (logS)": -5.9701828,
"LogP": 1.4189399999999999,
"Molecular Weight": 290.36300000000006,
"QED": 0.8343978531210557
} | C16H22N2O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1ccc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc(C)cc1C', ['10', '16']]] |
COc1ccc(NC(=O)C2CSc3nccc(=O)n3C2)cc1OC | {
"ESOL (logS)": -5.447148200000001,
"LogP": 1.6210999999999998,
"Molecular Weight": 347.39600000000013,
"QED": 0.8465751324231491
} | C16H17N3O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CSc2nccc(=O)n2C1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CSc2nccc(=O)n2C1', ['6', '15']]] |
CC1(C)C2CCC1(C(=O)Nc1ccc(F)cc1F)C(=O)C2 | {
"ESOL (logS)": -5.018721600000001,
"LogP": 3.298700000000001,
"Molecular Weight": 293.31300000000005,
"QED": 0.8504065231983148
} | C16H17F2NO2 | ['[15*]C12CCC(CC1=O)C2(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[15*]C12CCC(CC1=O)C2(C)C', ['6', '15']]] |
Cn1c(C(F)(F)F)nn(CCNC(=O)Cn2ccccc2=O)c1=O | {
"ESOL (logS)": -4.887323200000001,
"LogP": -0.42130000000000045,
"Molecular Weight": 345.28100000000006,
"QED": 0.7967961011338957
} | C13H14F3N5O3 | ['[9*]n1nc([14*])n(C)c1=O', '[8*]C(F)(F)F', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccccc1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[9*]n1nc([14*])n(C)c1=O', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1ccccc1=O', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1nc([14*])n(C)c1=O', ['8', '14']]] |
CCc1c(C)n(C(=O)c2ccc(F)cc2)c2ccc(N(C)C)cc12 | {
"ESOL (logS)": -6.648877400000002,
"LogP": 4.405720000000004,
"Molecular Weight": 324.39900000000006,
"QED": 0.7130409245437921
} | C20H21FN2O | ['[8*]CC', '[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', '[16*]c1ccc(F)cc1', '[5*]N(C)C'] | [['[5*]N(C)C', '[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', ['5', '16']], ['[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]CC', '[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', ['8', '16']]] |
c1ccc(-c2cc3c(n2C2CCCCC2)CCC3)cc1 | {
"ESOL (logS)": -6.143350000000002,
"LogP": 5.1490000000000045,
"Molecular Weight": 265.39999999999986,
"QED": 0.7074492538547127
} | C19H23N | ['[16*]c1ccccc1', '[9*]n1c([14*])cc2c1CCC2', '[15*]C1CCCCC1'] | [['[9*]n1c([14*])cc2c1CCC2', '[15*]C1CCCCC1', ['9', '15']], ['[9*]n1c([14*])cc2c1CCC2', '[16*]c1ccccc1', ['14', '16']]] |
O=C(NCCCCCCCCCCCCNC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 | {
"ESOL (logS)": -15.520426000000004,
"LogP": 3.981000000000007,
"Molecular Weight": 504.58000000000015,
"QED": 0.1324167607937586
} | C26H36N2O8 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCCCCCCCCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(O)c(O)c(O)c1', '[16*]c1cc(O)c(O)c(O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCCCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(O)c(O)c(O)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc(O)c(O)c(O)c1', ['6', '16']]] |
Cc1cc(C)cc(C(=O)Nc2ccc(S(C)(=O)=O)cc2C)c1 | {
"ESOL (logS)": -5.822567800000002,
"LogP": 3.267660000000002,
"Molecular Weight": 317.4100000000001,
"QED": 0.9447441540374412
} | C17H19NO3S | ['[16*]c1cc(C)cc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)cc(C)c1', ['6', '16']]] |
Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(Cl)c2)c(=O)n1C | {
"ESOL (logS)": -5.467287800000001,
"LogP": 3.6544000000000016,
"Molecular Weight": 350.8090000000001,
"QED": 0.5541514040765917
} | C19H15ClN4O | ['[14*]c1c([16*])c(=O)n(C)n1C', '[16*]c1ccc2nccnc2c1', '[16*]c1cccc(Cl)c1'] | [['[14*]c1c([16*])c(=O)n(C)n1C', '[16*]c1ccc2nccnc2c1', ['14', '16']], ['[14*]c1c([16*])c(=O)n(C)n1C', '[16*]c1cccc(Cl)c1', ['16', '16']]] |
CCCc1cc(N2CCCC2)n2nc(C)c(-c3ccccc3)c2n1 | {
"ESOL (logS)": -7.204902600000001,
"LogP": 4.257420000000003,
"Molecular Weight": 320.44,
"QED": 0.7200763170388276
} | C20H24N4 | ['[8*]CCC', '[14*]c1cc([14*])n2nc(C)c([16*])c2n1', '[5*]N1CCCC1', '[16*]c1ccccc1'] | [['[5*]N1CCCC1', '[14*]c1cc([14*])n2nc(C)c([16*])c2n1', ['5', '14']], ['[8*]CCC', '[14*]c1cc([14*])n2nc(C)c([16*])c2n1', ['8', '14']], ['[14*]c1cc([14*])n2nc(C)c([16*])c2n1', '[16*]c1ccccc1', ['16', '16']]] |
CCSc1nnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)CC)s1 | {
"ESOL (logS)": -7.799960400000002,
"LogP": 2.3652000000000006,
"Molecular Weight": 412.5620000000002,
"QED": 0.5784030150804952
} | C16H20N4O3S3 | ['[4*]CC', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1Cc2ccccc2CC1[13*]', '[12*]S(=O)(=O)CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N1Cc2ccccc2CC1[13*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1Cc2ccccc2CC1[13*]', ['6', '13']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
CCc1cc(N2CCN(c3ccc(F)cc3)CC2)n2ncnc2n1 | {
"ESOL (logS)": -5.0435618,
"LogP": 2.1524,
"Molecular Weight": 326.379,
"QED": 0.7380648242334553
} | C17H19FN6 | ['[8*]CC', '[14*]c1cc([14*])n2ncnc2n1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[5*]N1CCN([5*])CC1', '[14*]c1cc([14*])n2ncnc2n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[8*]CC', '[14*]c1cc([14*])n2ncnc2n1', ['8', '14']]] |
CCOC(=O)C1=C(CN2CCc3ccc(OC)cc3C2)NC(=O)NC1 | {
"ESOL (logS)": -5.964952800000001,
"LogP": 1.1832999999999998,
"Molecular Weight": 345.3990000000001,
"QED": 0.7837078662298853
} | C18H23N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C[4*])NC(=O)NC1', '[5*]N1CCc2ccc([16*])cc2C1', '[3*]OC'] | [['[1*]C(=O)C1=C(C[4*])NC(=O)NC1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[5*]N1CCc2ccc([16*])cc2C1', ['3', '16']], ['[1*]C(=O)C1=C(C[4*])NC(=O)NC1', '[5*]N1CCc2ccc([16*])cc2C1', ['4', '5']]] |
Cc1ncc(CC(=O)N2CCC3(CCC(=O)N(C4CC4)C3)CC2)c(=O)[nH]1 | {
"ESOL (logS)": -4.591425000000001,
"LogP": 1.0144199999999997,
"Molecular Weight": 358.4420000000002,
"QED": 0.8738069466040744
} | C19H26N4O3 | ['[16*]c1cnc(C)[nH]c1=O', '[1*]C(=O)C[8*]', '[5*]N1CCC2(CCC(=O)N([10*])C2)CC1', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC2(CCC(=O)N([10*])C2)CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cnc(C)[nH]c1=O', ['8', '16']], ['[5*]N1CCC2(CCC(=O)N([10*])C2)CC1', '[15*]C1CC1', ['10', '15']]] |
CC(=O)c1ccc(N2CCN(c3ncnc4onc(-c5ccc(Cl)cc5)c34)CC2)cc1 | {
"ESOL (logS)": -7.842635800000004,
"LogP": 4.467400000000004,
"Molecular Weight": 433.89900000000017,
"QED": 0.43936599065773774
} | C23H20ClN5O2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[14*]c1ncnc2onc([14*])c12', '[16*]c1ccc(Cl)cc1'] | [['[5*]N1CCN([5*])CC1', '[14*]c1ncnc2onc([14*])c12', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1ncnc2onc([14*])c12', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
COC(=O)CCC(=O)NC1CCSc2c(F)cccc21 | {
"ESOL (logS)": -5.8457362,
"LogP": 2.4320000000000004,
"Molecular Weight": 297.351,
"QED": 0.8672926804161459
} | C14H16FNO3S | ['[3*]OC', '[1*]C(=O)CCC([1*])=O', '[5*]NC1CCSc2c(F)cccc21'] | [['[1*]C(=O)CCC([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[5*]NC1CCSc2c(F)cccc21', ['1', '5']]] |
CC(C)NC(=O)Cc1ccc(NC(=O)NCc2cccc(O)c2)cc1 | {
"ESOL (logS)": -7.686778200000001,
"LogP": 2.7810000000000006,
"Molecular Weight": 341.41100000000006,
"QED": 0.6510895408718155
} | C19H23N3O3 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(O)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']... |
C1=COC(CNc2ccc(-n3nccn3)cc2)CC1 | {
"ESOL (logS)": -5.4874128,
"LogP": 2.3719,
"Molecular Weight": 256.309,
"QED": 0.9120987648823967
} | C14H16N4O | ['[13*]C1CCC=CO1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1nccn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[13*]C1CCC=CO1', ['8', '13']], ['[9*]n1nccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(OC(=O)c1ccc(F)cc1F)C(=O)Nc1ccccc1 | {
"ESOL (logS)": -6.41248,
"LogP": 3.1488000000000014,
"Molecular Weight": 305.28,
"QED": 0.8828764769701783
} | C16H13F2NO3 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']]] |
CCCc1ccccc1N1C(=O)[C@H]2CCCN2C(=O)[C@H]1C | {
"ESOL (logS)": -5.193600999999999,
"LogP": 2.3652000000000006,
"Molecular Weight": 286.37499999999994,
"QED": 0.855621983350365
} | C17H22N2O2 | ['[8*]CCC', '[16*]c1ccccc1[16*]', '[10*]N1C(=O)[C@H]2CCCN2C(=O)[C@H]1C'] | [['[8*]CCC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[10*]N1C(=O)[C@H]2CCCN2C(=O)[C@H]1C', '[16*]c1ccccc1[16*]', ['10', '16']]] |
O=C(c1ccc(F)cc1F)N1CCC2(CC1)OCCO2 | {
"ESOL (logS)": -3.3629558,
"LogP": 1.9439000000000002,
"Molecular Weight": 283.27399999999994,
"QED": 0.7904163846576913
} | C14H15F2NO3 | ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', '[5*]N1CCC2(CC1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)OCCO2', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']]] |
CCC(=O)NCC(=O)Nc1ccc(Sc2nncs2)cc1 | {
"ESOL (logS)": -7.107993,
"LogP": 2.154,
"Molecular Weight": 322.415,
"QED": 0.8511697143919991
} | C13H14N4O2S2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[14*]c1nncs1'] | [['[1*]C(=O)CC', '[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*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nncs1', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(Nc2ccccc2)n1 | {
"ESOL (logS)": -7.222856,
"LogP": 3.4785000000000004,
"Molecular Weight": 336.355,
"QED": 0.5418188901909412
} | C17H16N6O2 | ['[5*]N([5*])C', '[16*]c1ccccc1', '[14*]c1nc([14*])c([N+](=O)[O-])c(N)n1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]N([5*])C', '[14*]c1nc([14*])c([N+](=O)[O-])c(N)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c([N+](=O)[O-])c(N)n1', ['5', '14']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
Cc1ncsc1CN1CCN(c2ccc(C#N)cc2F)CC1 | {
"ESOL (logS)": -5.445946000000001,
"LogP": 2.7845000000000013,
"Molecular Weight": 316.4050000000001,
"QED": 0.8731720545132357
} | C16H17FN4S | ['[14*]c1scnc1C', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(C#N)cc1F'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(C#N)cc1F', ['5', '16']], ['[4*]C[8*]', '[14*]c1scnc1C', ['8', '14']]] |
COc1ccccc1C1(C(=O)Nc2nc3c(s2)CN(C)CC3)CC1 | {
"ESOL (logS)": -6.303639400000002,
"LogP": 2.8099000000000007,
"Molecular Weight": 343.4520000000002,
"QED": 0.9274268512287136
} | C18H21N3O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[15*]C1([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2c(s1)CN(C)CC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CN(C)CC2', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1[16*]', ['15', '16']]] |
COc1ccc(NC(=O)N2CCC3(C2)C(=O)Nc2ccccc23)cc1 | {
"ESOL (logS)": -4.8601768,
"LogP": 2.8229000000000006,
"Molecular Weight": 337.37899999999996,
"QED": 0.885139671708248
} | C19H19N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC2(C1)C(=O)Nc1ccccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC2(C1)C(=O)Nc1ccccc12', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
COc1cc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)ccc1OCc1cccc(Cl)c1 | {
"ESOL (logS)": -10.036974,
"LogP": 3.323800000000001,
"Molecular Weight": 447.9000000000001,
"QED": 0.4714410582318387
} | C20H18ClN3O5S | ['[3*]OC', '[13*]C1SC(N/N=C/c2ccc([16*])c([16*])c2)=NC1=O', '[8*]CC(=O)O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[13*]C1SC(N/N=C/c2ccc([16*])c([16*])c2)=NC1=O', ['3', '16']], ['[3*]O[3*]', '[13*]C1SC(N/N=C/c2ccc([16*])c([16*])c2)=NC1=O', ['3', '16']], ['[8*]CC(=O)O', '[13*]C1SC(N/N=C/c2ccc([16*])c([16*])c2)=NC1=O', ['8', '13']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
OCCNc1nc2ccccc2n1Cc1cccc(Cl)c1 | {
"ESOL (logS)": -6.994603400000002,
"LogP": 3.1422000000000017,
"Molecular Weight": 301.77700000000004,
"QED": 0.7609789048451645
} | C16H16ClN3O | ['[4*]CCO', '[5*]N[5*]', '[9*]n1c([14*])nc2ccccc21', '[8*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2ccccc21', ['5', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
COc1ccc(-c2nc3c(N4CCN(CC(=O)Nc5nccs5)CC4)c(C4CC4)cnc3[nH]2)cc1 | {
"ESOL (logS)": -9.744254000000002,
"LogP": 3.728100000000002,
"Molecular Weight": 489.60500000000025,
"QED": 0.4080926847365238
} | C25H27N7O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nc2c([16*])c([16*])cnc2[nH]1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nccs1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2c([16*])c([16*])cnc2[nH]1', ['5', '16']], ['[14*]c1nc2c([16*])c([16*])cnc2[nH]1', '[16*]c1ccc... |
COCCn1ccc2ccc(C(=O)Nc3ccc4cc[nH]c4c3)cc21 | {
"ESOL (logS)": -7.810443200000002,
"LogP": 4.021300000000003,
"Molecular Weight": 333.391,
"QED": 0.5793537267415805
} | C20H19N3O2 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1ccc2ccc([16*])cc21', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2cc[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc2cc[nH]c2c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ccc2ccc([16*])cc21', ['6', '16']], ['[4*]CC[8*]', '[9*]n1ccc2ccc([16*])cc21', ['8', '9']]] |
COC(=O)c1ccc(C)c(NC(=O)c2ccc(=O)n(C)n2)c1 | {
"ESOL (logS)": -4.176473,
"LogP": 1.12762,
"Molecular Weight": 301.302,
"QED": 0.858163153227768
} | C15H15N3O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(=O)n(C)n1'] | [['[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*]c1ccc(=O)n(C)n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']]] |
COCCNC(=O)c1ccc(CN2C(=O)CCn3nccc32)cc1 | {
"ESOL (logS)": -6.673512399999999,
"LogP": 1.1961999999999995,
"Molecular Weight": 328.37199999999996,
"QED": 0.8084654925275343
} | C17H20N4O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]CN1C(=O)CCn2nccc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CN1C(=O)CCn2nccc21', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
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