smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccccc1CN1[C@@H](CC2CCCCC2)COCCS1(=O)=O | {
"ESOL (logS)": -6.983867000000001,
"LogP": 3.4960200000000023,
"Molecular Weight": 351.51200000000006,
"QED": 0.8340102061890811
} | C19H29NO3S | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N1[C@@H]([13*])COCCS1(=O)=O', '[8*]C[8*]', '[15*]C1CCCCC1'] | [['[4*]C[8*]', '[5*]N1[C@@H]([13*])COCCS1(=O)=O', ['4', '5']], ['[8*]C[8*]', '[5*]N1[C@@H]([13*])COCCS1(=O)=O', ['8', '13']], ['[8*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
CCOc1c(Cl)cccc1NC(=O)NC(CC)CO | {
"ESOL (logS)": -7.3194988,
"LogP": 2.6311000000000004,
"Molecular Weight": 286.75900000000007,
"QED": 0.7527354508030308
} | C13H19ClN2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc(Cl)c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(CC)CO'] | [['[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']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1[16*]', ['3', '16']], ['[4*]C(CC)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']]] |
CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2C(=O)OCCc1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -9.411520000000003,
"LogP": 3.3888000000000025,
"Molecular Weight": 438.4800000000003,
"QED": 0.37113706940112073
} | C24H26N2O6 | ['[15*][C@@H]1C2CC[C@H](C[C@@H]1[15*])N2C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1C2CC[C@H](C[C@@H]1[15*])N2C', ['3', '15']], ['[1*]C([6*])=O', '[15*][C@@H]1C2CC[C@H](C[C@@H]1[15*])N2C', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16... |
O[C@@H](CN1CCc2sccc2C1)c1ccccc1 | {
"ESOL (logS)": -5.1931928,
"LogP": 2.839800000000001,
"Molecular Weight": 259.374,
"QED": 0.9159401913725158
} | C15H17NOS | ['[4*]C[C@@H]([8*])O', '[5*]N1CCc2sccc2C1', '[16*]c1ccccc1'] | [['[4*]C[C@@H]([8*])O', '[5*]N1CCc2sccc2C1', ['4', '5']], ['[4*]C[C@@H]([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
CSc1cccc(Nc2nc(-c3ccc4sccc4c3)cs2)c1 | {
"ESOL (logS)": -8.690944000000002,
"LogP": 6.490300000000004,
"Molecular Weight": 354.52500000000003,
"QED": 0.42393877824071763
} | C18H14N2S3 | ['[11*]SC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc2sccc2c1'] | [['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[11*]SC', '[16*]c1cccc([16*])c1', ['11', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc2sccc2c1', ['14', '16']]] |
Nc1ccc2nc(-c3ccc(Cl)cc3)c(O)c(C(=O)O)c2c1 | {
"ESOL (logS)": -5.0402696,
"LogP": 3.541200000000001,
"Molecular Weight": 314.72800000000007,
"QED": 0.6285770066714657
} | C16H11ClN2O3 | ['[14*]c1nc2ccc(N)cc2c([16*])c1O', '[16*]c1ccc(Cl)cc1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[14*]c1nc2ccc(N)cc2c([16*])c1O', ['6', '16']], ['[14*]c1nc2ccc(N)cc2c([16*])c1O', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Cc1n[nH]c2c1C(c1cccc3ccccc13)C(C(N)=O)=C(N)O2 | {
"ESOL (logS)": -4.136451000000001,
"LogP": 2.0512199999999994,
"Molecular Weight": 320.3520000000001,
"QED": 0.6713867273851591
} | C18H16N4O2 | ['Cc1n[nH]c2c1C(c1cccc3ccccc13)C(C(N)=O)=C(N)O2'] | [] |
CC[C@]1(C(=O)O)OC[C@@H](CCCCc2nc(-c3ccccc3)oc2C)CO1 | {
"ESOL (logS)": -10.335917400000003,
"LogP": 4.216720000000004,
"Molecular Weight": 373.44900000000007,
"QED": 0.6979400691915509
} | C21H27NO5 | ['[8*]CC', '[13*]C1([13*])OCC([15*])CO1', '[6*]C(=O)O', '[8*]CCCC[8*]', '[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1'] | [['[6*]C(=O)O', '[13*]C1([13*])OCC([15*])CO1', ['6', '13']], ['[8*]CC', '[13*]C1([13*])OCC([15*])CO1', ['8', '13']], ['[8*]CCCC[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[8*]CCCC[8*]', '[13*]C1([13*])OCC([15*])CO1', ['8', '15']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1', ['14', '16']]] |
COCC(=O)N1CCCC(c2ccnc(-c3ccc(OC)cc3)n2)C1 | {
"ESOL (logS)": -6.904646200000002,
"LogP": 2.504600000000001,
"Molecular Weight": 341.4110000000001,
"QED": 0.8359670060195713
} | C19H23N3O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', '[14*]c1ccnc([14*])n1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1ccnc([14*])n1', '[5*]N1CCCC([15*])C1', ['14', '15']], ['[14*]c1ccnc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCNC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl | {
"ESOL (logS)": -6.2158430000000005,
"LogP": 3.7222000000000017,
"Molecular Weight": 377.235,
"QED": 0.6451163600143294
} | C16H14Cl2N6O | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2nc(N)ncc2cc1[16*]', '[16*]c1c(Cl)cccc1Cl'] | [['[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*]c1nc2nc(N)ncc2cc1[16*]', ['5', '14']], ['[14*]c1nc2nc(N)ncc2cc1[16*]', '[16*]c1c(Cl)cccc1Cl', ['16', '16']]] |
CCCc1cc(O)nc(SCc2csc(-c3ccccc3)n2)n1 | {
"ESOL (logS)": -8.814372400000002,
"LogP": 4.550500000000003,
"Molecular Weight": 343.477,
"QED": 0.5254085231708013
} | C17H17N3OS2 | ['[8*]CCC', '[14*]c1cc(O)nc([14*])n1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CCC', '[14*]c1cc(O)nc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1cc(O)nc([14*])n1', ['11', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Cn1c(N)c(C(=O)CN2CCCC(C(F)(F)F)C2)c(=O)n(C)c1=O | {
"ESOL (logS)": -3.7692310000000004,
"LogP": 0.1232000000000002,
"Molecular Weight": 348.3250000000001,
"QED": 0.7840626498074945
} | C14H19F3N4O3 | ['[16*]c1c(N)n(C)c(=O)n(C)c1=O', '[4*]CC([6*])=O', '[5*]N1CCCC([15*])C1', '[8*]C(F)(F)F'] | [['[4*]CC([6*])=O', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1c(N)n(C)c(=O)n(C)c1=O', ['6', '16']], ['[8*]C(F)(F)F', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccc(C#N)cc1 | {
"ESOL (logS)": -7.826497000000004,
"LogP": 5.291680000000006,
"Molecular Weight": 445.6030000000002,
"QED": 0.5066120319663275
} | C29H35NO3 | ['[15*][C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(C#N)cc1'] | [['[6*]C(=O)C=[7*]', '[15*][C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C', ['6', '15']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(C#N)cc1', ['7', '7']]] |
O=C(COc1ccc(Cl)cc1Cl)N(c1ccccn1)C1CCCCC1 | {
"ESOL (logS)": -8.927432400000004,
"LogP": 5.133100000000004,
"Molecular Weight": 379.2870000000002,
"QED": 0.723112144221203
} | C19H20Cl2N2O2 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl', '[5*]N([5*])[5*]', '[14*]c1ccccn1', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl', ['3', '16']], ['[5*]N([5*])[5*]', '[14*]c1ccccn1', ['5', '14']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
COC(=O)C1CCCCCC1NC(=O)c1ccc(-n2ccnn2)cc1 | {
"ESOL (logS)": -5.7958438,
"LogP": 2.1189999999999998,
"Molecular Weight": 342.399,
"QED": 0.6792940244709392
} | C18H22N4O3 | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1CCCCCC1[15*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCCC1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCCCC1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1ccnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COCCCN(C)C(C)c1nc(=O)c2ccccc2[nH]1 | {
"ESOL (logS)": -6.887194399999999,
"LogP": 1.9523999999999997,
"Molecular Weight": 275.352,
"QED": 0.8186786887621654
} | C15H21N3O2 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N([5*])C', '[4*]C([8*])C', '[14*]c1nc(=O)c2ccccc2[nH]1'] | [['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[14*]c1nc(=O)c2ccccc2[nH]1', ['8', '14']]] |
CCOC(=O)c1ccc[n+](CC(=O)c2ccccc2)c1 | {
"ESOL (logS)": -6.299140599999999,
"LogP": 2.0337,
"Molecular Weight": 270.30799999999994,
"QED": 0.474306198604616
} | C16H16NO3+ | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[6*]C(=O)C[n+]1cccc([16*])c1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[6*]C(=O)C[n+]1cccc([16*])c1', ['6', '16']], ['[6*]C(=O)C[n+]1cccc([16*])c1', '[16*]c1ccccc1', ['6', '16']]] |
Cc1cnc(C(=O)N2CCCC2C(=O)N(C)C)cn1 | {
"ESOL (logS)": -2.9833671999999996,
"LogP": 0.4778199999999997,
"Molecular Weight": 262.313,
"QED": 0.7771468161994718
} | C13H18N4O2 | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']]] |
Cc1ccc(CNC(=O)NCC2Cc3ccccc3O2)c(N(C)C)c1 | {
"ESOL (logS)": -7.118791400000001,
"LogP": 2.863920000000001,
"Molecular Weight": 339.4390000000001,
"QED": 0.8806516110721267
} | C20H25N3O2 | ['[16*]c1ccc(C)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1Cc2ccccc2O1', '[5*]N(C)C'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[4*]C[8*]', '[13*]C1Cc2ccccc2O1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1[16*]', ['8', '16... |
COc1cccc(CNC(=O)NC(CCO)c2ccccc2)n1 | {
"ESOL (logS)": -7.7815655999999995,
"LogP": 2.0130999999999997,
"Molecular Weight": 315.373,
"QED": 0.7296745690978323
} | C17H21N3O3 | ['[3*]OC', '[14*]c1cccc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])CCO', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cccc([14*])n1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])CCO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccc([14*])n1', ['8', '14']], ['[4*]C([8*])CCO', '[16*]c1ccccc1', ['8', '16... |
Cc1cnc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cn1 | {
"ESOL (logS)": -6.671666000000001,
"LogP": 0.6014199999999994,
"Molecular Weight": 420.4470000000003,
"QED": 0.673179723319039
} | C18H20N4O6S | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']]] |
O=C(NCCCN1CCOCC1)NC1CCN(c2ccccc2)CC1 | {
"ESOL (logS)": -7.088592,
"LogP": 1.6769000000000007,
"Molecular Weight": 346.4750000000001,
"QED": 0.7697135609479573
} | C19H30N4O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
COc1cc2nc(N3CCOCC3)nc(-n3nc(-c4ccccn4)nc3N)c2cc1OC | {
"ESOL (logS)": -6.518007000000001,
"LogP": 1.7084999999999997,
"Molecular Weight": 434.46000000000015,
"QED": 0.4958252720480463
} | C21H22N8O3 | ['[3*]OC', '[14*]c1nc([14*])c2cc([16*])c([16*])cc2n1', '[5*]N1CCOCC1', '[9*]n1nc([14*])nc1N', '[14*]c1ccccn1', '[3*]OC'] | [['[3*]OC', '[14*]c1nc([14*])c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[3*]OC', '[14*]c1nc([14*])c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[5*]N1CCOCC1', '[14*]c1nc([14*])c2cc([16*])c([16*])cc2n1', ['5', '14']], ['[9*]n1nc([14*])nc1N', '[14*]c1nc([14*])c2cc([16*])c([16*])cc2n1', ['9', '14']], ['[9*]n1nc([14*])nc1N', ... |
COc1ccccc1C(=O)Nc1ccc(CC(=O)N(C)C)cc1 | {
"ESOL (logS)": -6.836953800000002,
"LogP": 2.5782000000000007,
"Molecular Weight": 312.369,
"QED": 0.9229277916178732
} | C18H20N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)c1nc(CN(C)C(=O)c2cnn3ccn(C)c23)cs1 | {
"ESOL (logS)": -5.962678600000001,
"LogP": 2.5249000000000006,
"Molecular Weight": 317.41800000000006,
"QED": 0.7428044320456232
} | C15H19N5OS | ['[8*]C(C)C', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cnn2ccn(C)c12'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnn2ccn(C)c12', ['6', '16']], ['[8*]C(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cccc(O)c1)N=C(N)N)C(=O)O | {
"ESOL (logS)": -13.341694400000005,
"LogP": -1.5680999999999932,
"Molecular Weight": 597.6770000000001,
"QED": 0.06088642674681957
} | C28H39N9O6 | ['[4*][C@@H](C)C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@H](C[8*])N=C(N)N', '[16*]c1cccc(O)c1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](C[8*])N=C(N)N', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N'... |
CSc1ncccc1C(=O)OC(C)C(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -7.313617400000001,
"LogP": 3.370800000000002,
"Molecular Weight": 319.35699999999997,
"QED": 0.4803142057515015
} | C16H14FNO3S | ['[11*]SC', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C([6*])=O', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C(C)C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[11*]SC', '[14*]c1ncccc1[16*]', ['11', '14']]] |
CC(C)CC(=O)c1c(O)cc2c(c1O)[C@@H](CC(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O | {
"ESOL (logS)": -9.099232400000005,
"LogP": 5.307000000000005,
"Molecular Weight": 442.5520000000003,
"QED": 0.4735255788587027
} | C26H34O6 | ['[6*]C(=O)CC(C)C', '[16*]c1c(O)cc2c(c1O)[C@@H](CC(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O'] | [['[6*]C(=O)CC(C)C', '[16*]c1c(O)cc2c(c1O)[C@@H](CC(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O', ['6', '16']]] |
CC(=O)N1CCOCC1C(=O)N1CCc2cccc(F)c2C1 | {
"ESOL (logS)": -2.8846404000000003,
"LogP": 0.9577000000000002,
"Molecular Weight": 306.33700000000005,
"QED": 0.776315193142494
} | C16H19FN2O3 | ['[1*]C(C)=O', '[5*]N1CCOCC1[13*]', '[1*]C([6*])=O', '[5*]N1CCc2cccc(F)c2C1'] | [['[1*]C(C)=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2cccc(F)c2C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOCC1[13*]', ['6', '13']]] |
Cc1nn(C(F)F)c(C)c1CC(=O)N1c2ccccc2OCC1C | {
"ESOL (logS)": -5.923728000000001,
"LogP": 3.251640000000002,
"Molecular Weight": 335.3540000000001,
"QED": 0.8649553349291801
} | C17H19F2N3O2 | ['[9*]n1nc(C)c([16*])c1C', '[8*]C(F)F', '[1*]C(=O)C[8*]', '[5*]N1c2ccccc2OCC1C'] | [['[1*]C(=O)C[8*]', '[5*]N1c2ccccc2OCC1C', ['1', '5']], ['[8*]C(F)F', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']]] |
O=C(C1CCCO1)N1CCc2nc(C#Cc3ccccc3)sc2C1 | {
"ESOL (logS)": -4.056436400000001,
"LogP": 2.606600000000001,
"Molecular Weight": 338.4320000000001,
"QED": 0.7508303446520128
} | C19H18N2O2S | ['[1*]C([6*])=O', '[13*]C1CCCO1', '[5*]N1CCc2nc(C#Cc3ccccc3)sc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2nc(C#Cc3ccccc3)sc2C1', ['1', '5']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']]] |
CNC(=O)c1cc(NC(=O)N2CC3CC=CCC3C2)ccc1Cl | {
"ESOL (logS)": -5.097262800000001,
"LogP": 3.129500000000002,
"Molecular Weight": 333.8190000000001,
"QED": 0.8167548878253619
} | C17H20ClN3O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC2CC=CCC2C1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC2CC=CCC2C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']]] |
CC(C)(O)c1c(F)ccc(Br)c1F | {
"ESOL (logS)": -3.8660950000000005,
"LogP": 2.9547000000000008,
"Molecular Weight": 251.06999999999996,
"QED": 0.7605436827474547
} | C9H9BrF2O | ['[8*]C(C)(C)O', '[16*]c1c(F)ccc(Br)c1F'] | [['[8*]C(C)(C)O', '[16*]c1c(F)ccc(Br)c1F', ['8', '16']]] |
COc1cc(/C=C/C(=O)OCC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)ccc1O | {
"ESOL (logS)": -10.255995800000004,
"LogP": 3.7776000000000036,
"Molecular Weight": 426.46900000000016,
"QED": 0.29657122827385995
} | C23H26N2O6 | ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[7*]=Cc1ccc(O)c([16*])c1', '[1*]C(=O)C=[7*]', ['7', '7']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16... |
Cc1ccc(N2CC(C(=O)N3CCC(O)CC3)CC2=O)cc1 | {
"ESOL (logS)": -3.7693874000000003,
"LogP": 1.33122,
"Molecular Weight": 302.374,
"QED": 0.8963838999900579
} | C17H22N2O3 | ['[16*]c1ccc(C)cc1', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N1CCC(O)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC(O)CC1', ['1', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc(C)cc1', ['10', '16']]] |
CNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2ccc3[nH]ccc3c2)cc1[N+](=O)[O-] | {
"ESOL (logS)": -17.379679200000005,
"LogP": 8.468100000000005,
"Molecular Weight": 783.351,
"QED": 0.08860076120524503
} | C41H43ClN6O6S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCN([5*])CC1', '[4*]CC1=C(c2ccc(Cl)cc2)CC(C)(C)CC1', '[3*]O[3*]', '[16*]c1ccc2[nH]ccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2[nH]ccc2c1', ['3', '16']], ['[4*]CC1=C(c2ccc(Cl)cc2)CC(C)(C)CC1', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O)[O-])c1', ['5', '12']], ['[5*]NC', '[1... |
Cc1ccc(CN2CCC3C2CCC(=O)N3CC(=O)N(C)C)s1 | {
"ESOL (logS)": -5.6932452,
"LogP": 1.7100199999999999,
"Molecular Weight": 335.47300000000007,
"QED": 0.8413090365702169
} | C17H25N3O2S | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N1CCC2C1CCC(=O)N2[10*]', '[1*]C(=O)C[8*]', '[5*]N(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC2C1CCC(=O)N2[10*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC2C1CCC(=O)N2[10*]', ['8', '10']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
O=C1CC(c2cccs2)Cc2nc3[nH]nc(O)c3cc21 | {
"ESOL (logS)": -3.5487845999999994,
"LogP": 2.6376999999999997,
"Molecular Weight": 285.32800000000003,
"QED": 0.7200943112035233
} | C14H11N3O2S | ['[15*]C1CC(=O)c2cc3c(O)n[nH]c3nc2C1', '[14*]c1cccs1'] | [['[14*]c1cccs1', '[15*]C1CC(=O)c2cc3c(O)n[nH]c3nc2C1', ['14', '15']]] |
N#Cc1cccnc1N1CCN(C(=O)c2cccc(F)c2)CC1 | {
"ESOL (logS)": -4.2745698,
"LogP": 2.05478,
"Molecular Weight": 310.33200000000005,
"QED": 0.8516296397250985
} | C17H15FN4O | ['[14*]c1ncccc1C#N', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccc1C#N', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']]] |
CNC(=O)NCC(=O)Nc1ccc(OC)nc1C | {
"ESOL (logS)": -4.0697544,
"LogP": 0.2661199999999997,
"Molecular Weight": 252.274,
"QED": 0.7166417321222223
} | C11H16N4O3 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ccc([16*])c(C)n1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])c(C)n1', ['3', '14']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])c(C)n1', ['5', '16']]] |
O=C1C(SCc2ccc(Cl)cc2)=C(N2CCSCC2)C(=O)c2ccccc21 | {
"ESOL (logS)": -8.144059400000003,
"LogP": 4.912800000000005,
"Molecular Weight": 415.96700000000016,
"QED": 0.708514255923809
} | C21H18ClNO2S2 | ['[11*]SC1=C(N2CCSCC2)C(=O)c2ccccc2C1=O', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[11*]SC1=C(N2CCSCC2)C(=O)c2ccccc2C1=O', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(CO)(CO)c2ccc(N3CCOCC3)cc21 | {
"ESOL (logS)": -8.541221400000005,
"LogP": 3.955020000000003,
"Molecular Weight": 500.5740000000004,
"QED": 0.4294216478870547
} | C29H29FN4O3 | ['[14*]c1nc2cc(F)ccc2c([16*])c1C', '[14*]c1ccccn1', '[5*]N1CC(CO)(CO)c2ccc([16*])cc21', '[5*]N1CCOCC1'] | [['[5*]N1CC(CO)(CO)c2ccc([16*])cc21', '[14*]c1nc2cc(F)ccc2c([16*])c1C', ['5', '16']], ['[5*]N1CCOCC1', '[5*]N1CC(CO)(CO)c2ccc([16*])cc21', ['5', '16']], ['[14*]c1nc2cc(F)ccc2c([16*])c1C', '[14*]c1ccccn1', ['14', '14']]] |
O=C(Nc1[nH]nc(-c2ccc(O)cc2)c1-c1ccc(O)cc1)c1ccncc1 | {
"ESOL (logS)": -6.910166800000001,
"LogP": 3.802200000000001,
"Molecular Weight": 372.38400000000007,
"QED": 0.43534500097715134
} | C21H16N4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1n[nH]c([14*])c1[16*]', '[16*]c1ccc(O)cc1', '[16*]c1ccc(O)cc1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c([14*])c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[14*]c1n[nH]c([14*])c1[16*]', '[16*]c1ccc(O)cc1', ['14', '16']], ['[14*]c1n[nH]c([14*])c1[16*]', '[16*]c1ccc(O)cc1', ['16', '16']]] |
CC(C)C[C@@H]1NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)c2cccc(c2)/N=N\c2ccc(cc2)CNC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O | {
"ESOL (logS)": -15.759917600000001,
"LogP": 3.3238000000000127,
"Molecular Weight": 1021.2779999999993,
"QED": 0.11930981858792966
} | C54H76N12O8 | ['[8*]CC(C)C', '[13*][C@@H]1NC(=O)c2cccc(c2)/N=N\\c2ccc(cc2)CNC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC1=O', '[8*]CCCN', '[8*]C(C)C', '[8*]CCCN', '[8*]C(C)C', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]CC(C)C', '[13*][C@@H]1NC(=O)c2cccc(c2)/N=N\\c2ccc(cc2)CNC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC1=O', ['8', '13']], ['[8*]CCCN', '[13*][C@@H]1NC(=O)c2cccc(c2)/N=N\\c2ccc(cc2)CNC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([1... |
C[NH2+][C@@H](C)c1cc(F)c(C)cc1Oc1cccc(C)c1 | {
"ESOL (logS)": -6.567121000000002,
"LogP": 3.489040000000003,
"Molecular Weight": 274.35900000000004,
"QED": 0.9070691699441052
} | C17H21FNO+ | ['[5*][NH2+]C', '[4*][C@H]([8*])C', '[16*]c1cc(C)c(F)cc1[16*]', '[3*]O[3*]', '[16*]c1cccc(C)c1'] | [['[3*]O[3*]', '[16*]c1cc(C)c(F)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*][NH2+]C', ['4', '5']], ['[4*][C@H]([8*])C', '[16*]c1cc(C)c(F)cc1[16*]', ['8', '16']]] |
COc1ccc(Nc2cc3c(-c4ccco4)cccc3cn2)cc1 | {
"ESOL (logS)": -7.737042000000002,
"LogP": 5.247000000000003,
"Molecular Weight": 316.36,
"QED": 0.5585802775017044
} | C20H16N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1cc2c([16*])cccc2cn1', '[14*]c1ccco1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc2c([16*])cccc2cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1ccco1', '[14*]c1cc2c([16*])cccc2cn1', ['14', '16']]] |
COc1nc(OC)nc(Sc2ccc(C#N)cc2Br)n1 | {
"ESOL (logS)": -6.2125796,
"LogP": 2.6741800000000007,
"Molecular Weight": 353.201,
"QED": 0.8358278222761306
} | C12H9BrN4O2S | ['[3*]OC', '[14*]c1nc([14*])nc([14*])n1', '[3*]OC', '[11*]S[11*]', '[16*]c1ccc(C#N)cc1Br'] | [['[3*]OC', '[14*]c1nc([14*])nc([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1nc([14*])nc([14*])n1', ['3', '14']], ['[11*]S[11*]', '[14*]c1nc([14*])nc([14*])n1', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc(C#N)cc1Br', ['11', '16']]] |
O=C(Nc1cccc(C(=O)NC2CC2)c1)NC1CCC(O)CC1 | {
"ESOL (logS)": -5.568205800000001,
"LogP": 2.0038,
"Molecular Weight": 317.3890000000001,
"QED": 0.6844676052591165
} | C17H23N3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[5*]N[5*]', '[15*]C1CCC(O)CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[5*]N[5*]', '[15*]C1CCC(O)CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6... |
CCN(C)C(=O)c1ccc(OCc2ccccc2)nc1 | {
"ESOL (logS)": -6.752133400000002,
"LogP": 2.7525000000000013,
"Molecular Weight": 270.332,
"QED": 0.8386525996091054
} | C16H18N2O2 | ['[4*]CC', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]CC', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc2c(c(C(O)c3ccccc3F)c1)NC(=O)C2C | {
"ESOL (logS)": -4.8859662,
"LogP": 3.271420000000001,
"Molecular Weight": 285.31800000000004,
"QED": 0.8893667485570125
} | C17H16FNO2 | ['[16*]c1cc(C)cc2c1NC(=O)C2C', '[8*]C([8*])O', '[16*]c1ccccc1F'] | [['[8*]C([8*])O', '[16*]c1cc(C)cc2c1NC(=O)C2C', ['8', '16']], ['[8*]C([8*])O', '[16*]c1ccccc1F', ['8', '16']]] |
CCCOc1ccc2c(C(C)C)cc(-c3cc4ccccc4nc3N3CCOCC3)cc2n1 | {
"ESOL (logS)": -10.593009000000006,
"LogP": 6.198800000000007,
"Molecular Weight": 441.5750000000003,
"QED": 0.356529416379227
} | C28H31N3O2 | ['[4*]CCC', '[3*]O[3*]', '[14*]c1ccc2c([16*])cc([16*])cc2n1', '[8*]C(C)C', '[14*]c1nc2ccccc2cc1[16*]', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc2c([16*])cc([16*])cc2n1', ['3', '14']], ['[5*]N1CCOCC1', '[14*]c1nc2ccccc2cc1[16*]', ['5', '14']], ['[8*]C(C)C', '[14*]c1ccc2c([16*])cc([16*])cc2n1', ['8', '16']], ['[14*]c1ccc2c([16*])cc([16*])cc2n1', '[14*]c1nc2ccccc2cc1[16*]', ['16', '16']]] |
COc1ccc(CC2C(C#N)=C(N)Oc3cc(N(C)C)ccc32)c(Br)c1OC | {
"ESOL (logS)": -8.318114200000004,
"LogP": 3.944880000000003,
"Molecular Weight": 444.3290000000001,
"QED": 0.752672759924109
} | C21H22BrN3O3 | ['[3*]OC', '[16*]c1ccc([16*])c(Br)c1[16*]', '[8*]CC1C(C#N)=C(N)Oc2cc([16*])ccc21', '[5*]N(C)C', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(Br)c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(Br)c1[16*]', ['3', '16']], ['[5*]N(C)C', '[8*]CC1C(C#N)=C(N)Oc2cc([16*])ccc21', ['5', '16']], ['[8*]CC1C(C#N)=C(N)Oc2cc([16*])ccc21', '[16*]c1ccc([16*])c(Br)c1[16*]', ['8', '16']]] |
COCC(NC(=O)Cn1ncc2ccccc21)C(N)=O | {
"ESOL (logS)": -5.3122992,
"LogP": -0.34719999999999923,
"Molecular Weight": 276.29600000000005,
"QED": 0.7530998116004058
} | C13H16N4O3 | ['[3*]OC', '[4*]CC([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ncc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C(N)=O', ['3', '4']], ['[4*]CC([4*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ncc2ccccc21', ['8', '9']]] |
O=C(CCCn1c(=O)c2cccn2c2ccc(Br)cc21)NC1CC1 | {
"ESOL (logS)": -7.554808000000001,
"LogP": 3.075500000000001,
"Molecular Weight": 388.26500000000016,
"QED": 0.7305964243891608
} | C18H18BrN3O2 | ['[1*]C(=O)CCC[8*]', '[9*]n1c(=O)c2cccn2c2ccc(Br)cc21', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)CCC[8*]', '[9*]n1c(=O)c2cccn2c2ccc(Br)cc21', ['8', '9']]] |
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCNCC2)cc1 | {
"ESOL (logS)": -6.4226098,
"LogP": 0.7376,
"Molecular Weight": 366.43900000000014,
"QED": 0.38961552839081576
} | C17H22N2O5S | ['[4*]CC#CC', '[3*]O[3*]', '[8*]CS(=O)(=O)c1ccc([16*])cc1', '[15*]C1([15*])CCNCC1', '[6*]C(=O)NO'] | [['[3*]O[3*]', '[4*]CC#CC', ['3', '4']], ['[3*]O[3*]', '[8*]CS(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)NO', '[15*]C1([15*])CCNCC1', ['6', '15']], ['[8*]CS(=O)(=O)c1ccc([16*])cc1', '[15*]C1([15*])CCNCC1', ['8', '15']]] |
COCCn1ccc2ccc(NC(=O)NCc3ncccc3C)cc21 | {
"ESOL (logS)": -8.0692248,
"LogP": 3.312820000000001,
"Molecular Weight": 338.41100000000006,
"QED": 0.724393021302508
} | C19H22N4O2 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1ccc2ccc([16*])cc21', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncccc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc2ccc([16*])cc21', ['5', '16']], ['[4*]CC[8*]', '[9*]n1ccc2ccc([16*])cc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1ncccc1C', ['8', '14... |
CN(CCOCC1CC1)C(=O)c1cc2cccc(F)c2o1 | {
"ESOL (logS)": -7.822611400000001,
"LogP": 3.070500000000002,
"Molecular Weight": 291.32200000000006,
"QED": 0.7681581050911372
} | C16H18FNO3 | ['[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C([6*])=O', '[14*]c1cc2cccc(F)c2o1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cccc(F)c2o1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
O=C(c1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1)N1CCCCC1 | {
"ESOL (logS)": -3.7003150000000002,
"LogP": 1.3563,
"Molecular Weight": 299.3300000000001,
"QED": 0.8775041900078421
} | C16H17N3O3 | ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1c[nH]c(=O)[nH]c1=O', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1c[nH]c(=O)[nH]c1=O', ['16', '16']]] |
CCOc1ccc(NC(=O)N2CCC(OC)C2)c(F)c1 | {
"ESOL (logS)": -5.846863000000001,
"LogP": 2.4770000000000003,
"Molecular Weight": 282.31499999999994,
"QED": 0.9226791447718788
} | C14H19FN2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])C1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[5*]N1CCC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']]] |
[NH3+][C@@H](CSc1ccccc1F)[C@@H]1CCc2cccnc21 | {
"ESOL (logS)": -6.067852800000001,
"LogP": 2.6533000000000007,
"Molecular Weight": 289.39899999999994,
"QED": 0.8791215631918174
} | C16H18FN2S+ | ['[4*]C[C@H]([NH3+])[C@@H]1CCc2cccnc21', '[11*]S[11*]', '[16*]c1ccccc1F'] | [['[4*]C[C@H]([NH3+])[C@@H]1CCc2cccnc21', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccccc1F', ['11', '16']]] |
COc1cc(-c2cc(/C=C/C(=O)c3ccc(F)c(F)c3)[nH]n2)cc(OC)c1OC | {
"ESOL (logS)": -9.800746200000003,
"LogP": 4.276800000000003,
"Molecular Weight": 400.38100000000014,
"QED": 0.47349009024029043
} | C21H18F2N2O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[7*]=Cc1cc([14*])n[nH]1', '[6*]C(=O)C=[7*]', '[16*]c1ccc(F)c(F)c1', '[3*]OC', '[3*]OC'] | [['[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']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc(F)c(F)c1', ['6', '16']], ['[7*]=Cc1cc([14*])n[nH]1', '[6*]C(=O)C=[7*]', ['7', '7']], ['[7*]=Cc1cc(... |
c1cnc(NCCNCC2COc3ccccc3O2)nc1 | {
"ESOL (logS)": -6.357679999999998,
"LogP": 1.3180999999999992,
"Molecular Weight": 286.33500000000004,
"QED": 0.7806448109208192
} | C15H18N4O2 | ['[14*]c1ncccn1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1COc2ccccc2O1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[4*]C[8*]', '[13*]C1COc2ccccc2O1', ['8', '13']]] |
CN(/C(=N\O)c1cccnc1OCc1cccc(F)c1)c1ccccc1 | {
"ESOL (logS)": -7.953859200000002,
"LogP": 4.071900000000003,
"Molecular Weight": 351.38100000000003,
"QED": 0.32575907539680954
} | C20H18FN3O2 | ['[5*]N(C)/C(=N\\O)c1cccnc1[14*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N(C)/C(=N\\O)c1cccnc1[14*]', ['3', '14']], ['[5*]N(C)/C(=N\\O)c1cccnc1[14*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CC(C)=CCc1c(-c2cc(O)c(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3 | {
"ESOL (logS)": -7.174491000000004,
"LogP": 4.975300000000005,
"Molecular Weight": 436.46000000000026,
"QED": 0.2596947661301468
} | C25H24O7 | ['[7*]=C(C)C', '[7*]=CC[8*]', '[14*]c1oc2c3c(cc(O)c2c(=O)c1[16*])OC(C)(C)C=C3', '[16*]c1cc(O)c(O)cc1O'] | [['[7*]=C(C)C', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[14*]c1oc2c3c(cc(O)c2c(=O)c1[16*])OC(C)(C)C=C3', ['8', '16']], ['[14*]c1oc2c3c(cc(O)c2c(=O)c1[16*])OC(C)(C)C=C3', '[16*]c1cc(O)c(O)cc1O', ['14', '16']]] |
Cn1cc(C(=O)N2CCCCCC2)c2cccnc21 | {
"ESOL (logS)": -3.6088744000000004,
"LogP": 2.589500000000001,
"Molecular Weight": 257.337,
"QED": 0.7872420175984444
} | C15H19N3O | ['[16*]c1cn(C)c2ncccc12', '[1*]C([6*])=O', '[5*]N1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cn(C)c2ncccc12', ['6', '16']]] |
CC(C)(C)[C@H]1[C@H]2[NH+]=c3ccccc3=C2CCN1C(=O)c1nc2ncccn2n1 | {
"ESOL (logS)": -2.082293200000002,
"LogP": -0.6817999999999971,
"Molecular Weight": 375.4560000000001,
"QED": 0.6113686576351751
} | C21H23N6O+ | ['[8*]C(C)(C)C', '[5*]N1CCC2=c3ccccc3=[NH+][C@@H]2[C@@H]1[13*]', '[1*]C([6*])=O', '[14*]c1nc2ncccn2n1'] | [['[1*]C([6*])=O', '[5*]N1CCC2=c3ccccc3=[NH+][C@@H]2[C@@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ncccn2n1', ['6', '14']], ['[8*]C(C)(C)C', '[5*]N1CCC2=c3ccccc3=[NH+][C@@H]2[C@@H]1[13*]', ['8', '13']]] |
CCCN(CCN1CCN(c2cccc3ncccc23)CC1)[C@H]1CCc2nc(N)sc2C1 | {
"ESOL (logS)": -9.595017200000004,
"LogP": 3.665000000000002,
"Molecular Weight": 450.65600000000035,
"QED": 0.5927270436208545
} | C25H34N6S | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc2ncccc12', '[15*][C@H]1CCc2nc(N)sc2C1'] | [['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc2ncccc12', ['5', '16']], ['[5*]N([5*])[5*]', '[15*][C@H]1CCc2nc(N)sc2C1', ['5', '15']]] |
Cc1ccc(-c2ncco2)cc1NC(=O)N1CCCC(C(C)O)C1 | {
"ESOL (logS)": -5.769353600000001,
"LogP": 3.274720000000002,
"Molecular Weight": 329.4000000000001,
"QED": 0.9056259277153534
} | C18H23N3O3 | ['[16*]c1ccc(C)c([16*])c1', '[14*]c1ncco1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[8*]C(C)O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[8*]C(C)O', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[14*]c1ncco1', '[16*]c1ccc(C)c([16*])c1', ['14', '16']]] |
C=CCOc1ccc(C2NC(=O)c3n[nH]c(C)c3N2)cc1 | {
"ESOL (logS)": -5.4471004,
"LogP": 2.1370199999999997,
"Molecular Weight": 284.31899999999996,
"QED": 0.7515253339721524
} | C15H16N4O2 | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[13*]C1NC(=O)c2n[nH]c(C)c2N1'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[13*]C1NC(=O)c2n[nH]c(C)c2N1', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
COC(=O)[C@@H]1C[C@H](OS(C)(=O)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C | {
"ESOL (logS)": -6.631164800000002,
"LogP": 2.4132000000000007,
"Molecular Weight": 468.5240000000003,
"QED": 0.4834348012697919
} | C22H28O9S | ['[3*]OC', '[1*]C([6*])=O', '[13*][C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H]([15*])C[C@@H]([15*])[C@]3(C)CC[C@H]2C(=O)O1', '[3*]OS(C)(=O)=O', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OS(C)(=O)=O', '[13*][C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H]([15*])C[C@@H]([15*])[C@]3(C)CC[C@H]2C(=O)O1', ['3', '15']], ['[1*]C([6*])=O', '[13*][C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H]([15*])C[C@@H]([15*])[C@]3(C)CC[C@H]2C(=O)O1', ['6', '15']], ['[13*][C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H]... |
O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1 | {
"ESOL (logS)": -5.817626000000001,
"LogP": 1.4909000000000001,
"Molecular Weight": 388.44500000000016,
"QED": 0.7932899707723267
} | C19H20N2O5S | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc2c(c1)OCO2', ['5', '12']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C(=O)Nc1ccccc1F)N1CCN(C)CC1.O=C(O)C(=O)O | {
"ESOL (logS)": -4.0853602,
"LogP": 0.5557,
"Molecular Weight": 355.36600000000004,
"QED": 0.6794822201353834
} | C16H22FN3O5 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccccc1F', '[5*]N1CCN(C)CC1', 'O=C(O)C(=O)O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN(C)CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']]] |
O=[N+]([O-])c1ccc(/C=C/c2ccc3c(Cl)cc(Cl)c(O)c3n2)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -8.153742200000003,
"LogP": 5.234000000000003,
"Molecular Weight": 406.18100000000015,
"QED": 0.46780267053849367
} | C17H9Cl2N3O5 | ['[7*]=Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]', '[7*]=Cc1ccc2c(Cl)cc(Cl)c(O)c2n1'] | [['[7*]=Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]', '[7*]=Cc1ccc2c(Cl)cc(Cl)c(O)c2n1', ['7', '7']]] |
Cc1cc(C)cc(C#CC2C=CC(Oc3ccc(C4CCCC4)cc3)C(CO)O2)c1 | {
"ESOL (logS)": -8.229616000000005,
"LogP": 5.076040000000006,
"Molecular Weight": 402.5340000000003,
"QED": 0.5727846190979341
} | C27H30O3 | ['[13*]C1OC(C#Cc2cc(C)cc(C)c2)C=CC1[15*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[15*]C1CCCC1', '[8*]CO'] | [['[3*]O[3*]', '[13*]C1OC(C#Cc2cc(C)cc(C)c2)C=CC1[15*]', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CO', '[13*]C1OC(C#Cc2cc(C)cc(C)c2)C=CC1[15*]', ['8', '13']], ['[15*]C1CCCC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
CCOc1ccc2c(c1)Oc1cc(OC(=O)c3ccccc3Cl)ccc1C21c2ccccc2C(=O)N1/N=C/c1ccc(OC)c(OC(=O)c2ccccc2Cl)c1 | {
"ESOL (logS)": -16.904701199999998,
"LogP": 9.726599999999996,
"Molecular Weight": 785.6360000000001,
"QED": 0.08094971307853777
} | C44H30Cl2N2O8 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc2c(c1)Oc1cc([16*])ccc1C21c2ccccc2C(=O)N1/N=C/c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl', '[3*]OC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)Oc1cc([16*])ccc1C21c2ccccc2C(=O)N1/N=C/c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)Oc1cc([16*])ccc1C21c2ccccc2C(=O)N1/N=C/c1ccc([16*])c([... |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCN)C(N)=O | {
"ESOL (logS)": -39.381017,
"LogP": -1.0624000000000031,
"Molecular Weight": 1367.795,
"QED": 0.037554812455814116
} | C67H118N18O12 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)... | [['[1*]C(=O)[C@@H]([4*])CCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '... |
CCN(CC(=O)Nc1cccc(-n2cnnn2)c1)c1ccccc1 | {
"ESOL (logS)": -7.1569054,
"LogP": 2.1273,
"Molecular Weight": 322.37200000000007,
"QED": 0.7521835828332962
} | C17H18N6O | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1cnnn1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[9*]n1cnnn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
Cc1ccn(-c2ccccc2CNC(=O)N2CCCC2C(C)(C)O)n1 | {
"ESOL (logS)": -6.181287200000001,
"LogP": 2.625620000000001,
"Molecular Weight": 342.44300000000004,
"QED": 0.8972146725906212
} | C19H26N4O2 | ['[9*]n1ccc(C)n1', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[8*]C(C)(C)O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)(C)O', '[5*]N1CCCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1ccc(C)n1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
CC(O)CNC(=O)c1cc2sccc2n1C(C)C | {
"ESOL (logS)": -5.5638781999999996,
"LogP": 2.3943000000000003,
"Molecular Weight": 266.366,
"QED": 0.8924896337862874
} | C13H18N2O2S | ['[4*]CC(C)O', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c([14*])cc2sccc21', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc2sccc21', ['6', '14']], ['[8*]C(C)C', '[9*]n1c([14*])cc2sccc21', ['8', '9']]] |
CN(C)c1cccc(NC(=O)C(C)(C)c2ccc(N)cc2)c1 | {
"ESOL (logS)": -6.362085400000001,
"LogP": 3.251100000000001,
"Molecular Weight": 297.402,
"QED": 0.8516989046014525
} | C18H23N3O | ['[5*]N(C)C', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([8*])(C)C', '[16*]c1ccc(N)cc1'] | [['[1*]C(=O)C([8*])(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C([8*])(C)C', '[16*]c1ccc(N)cc1', ['8', '16']]] |
CCC(CC)N(C)C(=O)c1cccc(NS(C)(=O)=O)c1 | {
"ESOL (logS)": -7.326910600000001,
"LogP": 2.3187000000000006,
"Molecular Weight": 298.4080000000001,
"QED": 0.8761494236134043
} | C14H22N2O3S | ['[4*]C(CC)CC', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C(CC)CC', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)NCc1ccc[nH]1 | {
"ESOL (logS)": -6.369709800000001,
"LogP": 3.09222,
"Molecular Weight": 314.776,
"QED": 0.7770224859486176
} | C16H15ClN4O | ['[9*]n1cc([16*])c(C)n1', '[16*]c1ccc(Cl)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(C)n1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc[nH]1', ['8', '14']], ['[9*]n1cc([16*])c(C)n1', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
Cc1ccc(-c2ccc(CCC(=O)Nc3cccc(F)c3)o2)cc1 | {
"ESOL (logS)": -8.475090000000003,
"LogP": 4.9654200000000035,
"Molecular Weight": 323.367,
"QED": 0.7204233414753981
} | C20H18FNO2 | ['[16*]c1ccc(C)cc1', '[14*]c1ccc([14*])o1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CC(C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1nnc2ccnn2c1[O-] | {
"ESOL (logS)": -6.9868352,
"LogP": 0.31119999999999953,
"Molecular Weight": 381.4160000000001,
"QED": 0.606937818247
} | C19H21N6O3- | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nnc2ccnn2c1[O-]'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nnc2ccnn2c1[O-]', ['6', '14']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc(-c2ccc(N3CCCC3C(=O)N(C)C)nc2)[nH]c(=O)c1C | {
"ESOL (logS)": -4.7293892,
"LogP": 1.5057399999999999,
"Molecular Weight": 341.415,
"QED": 0.914886114273169
} | C18H23N5O2 | ['[14*]c1nc(C)c(C)c(=O)[nH]1', '[14*]c1ccc([16*])cn1', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N1CCCC1[13*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[14*]c1nc(C)c(C)c(=O)[nH]1', '[14*]c1ccc([16*])cn1', ['14', '16']]] |
C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -6.787270800000002,
"LogP": 2.657000000000001,
"Molecular Weight": 328.28400000000005,
"QED": 0.5123694692449227
} | C15H12N4O5 | ['[6*]C(=O)N/N=C(\\C)c1cccc([N+](=O)[O-])c1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[6*]C(=O)N/N=C(\\C)c1cccc([N+](=O)[O-])c1', '[16*]c1ccc([N+](=O)[O-])cc1', ['6', '16']]] |
CCC(C)NC(=O)Cn1c(SC)nc2ccsc2c1=O | {
"ESOL (logS)": -6.3284764000000004,
"LogP": 2.0946,
"Molecular Weight": 311.4320000000001,
"QED": 0.6782355560728784
} | C13H17N3O2S2 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccsc2c1=O', '[11*]SC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccsc2c1=O', ['8', '9']], ['[11*]SC', '[9*]n1c([14*])nc2ccsc2c1=O', ['11', '14']]] |
O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCC(CO)C2)C(=O)N1 | {
"ESOL (logS)": -6.583575400000001,
"LogP": 1.7444999999999997,
"Molecular Weight": 409.44200000000023,
"QED": 0.6496085773037252
} | C22H23N3O5 | ['[15*]C1([15*])C(=O)NC(=O)NC1=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N1CCCC([15*])C1', '[8*]CO'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[15*]C1([15*])C(=O)NC(=O)NC1=O', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[8*]CO', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[15*]C1([15*])C(=O)NC(=O)NC1=O', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
COc1ccccc1OCCCOc1cccc(C#N)c1 | {
"ESOL (logS)": -8.6639388,
"LogP": 3.414780000000002,
"Molecular Weight": 283.32699999999994,
"QED": 0.7305888442478484
} | C17H17NO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1cccc(C#N)c1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(C#N)c1', ['3', '16']]] |
CCC(C)C(C)NC(=O)Cn1nnc(-c2ccc(C)cc2)n1 | {
"ESOL (logS)": -7.1382144,
"LogP": 2.19932,
"Molecular Weight": 301.394,
"QED": 0.887474051472322
} | C16H23N5O | ['[4*]C(C)C(C)CC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[9*]n1nnc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CCOC(=O)c1c(NCc2ccco2)c2cccc(Cl)c2[nH]c1=O | {
"ESOL (logS)": -7.4728530000000015,
"LogP": 3.5633000000000017,
"Molecular Weight": 346.7700000000001,
"QED": 0.6898867832242868
} | C17H15ClN2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1c([16*])c2cccc(Cl)c2[nH]c1=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c([16*])c2cccc(Cl)c2[nH]c1=O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c([16*])c2cccc(Cl)c2[nH]c1=O', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
N#CN1CCC(NC(=O)c2cn(-c3ccccc3)cn2)C1 | {
"ESOL (logS)": -4.1373902000000005,
"LogP": 1.1574799999999998,
"Molecular Weight": 281.3190000000001,
"QED": 0.8566822224770654
} | C15H15N5O | ['[15*]C1CCN(C#N)C1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cnc([14*])c1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCN(C#N)C1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1cnc([14*])c1', ['6', '14']], ['[9*]n1cnc([14*])c1', '[16*]c1ccccc1', ['9', '16']]] |
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC/C2=N\Nc1ccccn1 | {
"ESOL (logS)": -6.385413800000002,
"LogP": 5.111400000000004,
"Molecular Weight": 361.489,
"QED": 0.7307626732814855
} | C23H27N3O | ['C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC/C2=N\\Nc1ccccn1'] | [] |
COc1cc(OC)c(-c2cc(N)c(C)s2)c(OC)c1 | {
"ESOL (logS)": -6.2348958,
"LogP": 3.331520000000001,
"Molecular Weight": 279.361,
"QED": 0.9323392575374202
} | C14H17NO3S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[14*]c1cc(N)c(C)s1', '[3*]OC'] | [['[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']], ['[14*]c1cc(N)c(C)s1', '[16*]c1cc([16*])c([16*])c([16*])c1', ['14', '16']]] |
C[N+](C)(CCCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O | {
"ESOL (logS)": -19.790106000000005,
"LogP": 6.768700000000008,
"Molecular Weight": 662.8750000000002,
"QED": 0.0754607719513816
} | C41H50N4O4+2 | ['[5*][N+]([5*])(C)C', '[4*]CCCCCCC[4*]', '[5*][N+]([5*])(C)C', '[4*]CCC[8*]', '[10*]N1C(=O)c2cccc3cccc(c23)C1=O', '[4*]CCC[8*]', '[10*]N1C(=O)c2cccc3cccc(c23)C1=O'] | [['[4*]CCCCCCC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CCCCCCC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CCC[8*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CCC[8*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CCC[8*]', '[10*]N1C(=O)c2cccc3cccc(c23)C1=O', ['8', '10']], ['[4*]CCC[8*]', '[10*]N1C(=O)c2cccc3cccc(... |
Cc1noc(COCC(=O)N(C)c2cccc3ncccc23)n1 | {
"ESOL (logS)": -6.4071064,
"LogP": 2.1058199999999996,
"Molecular Weight": 312.32900000000006,
"QED": 0.7174320757943186
} | C16H16N4O3 | ['[14*]c1nc(C)no1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[16*]c1cccc2ncccc12'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N([5*])C', '[16*]c1cccc2ncccc12', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
CNC(=O)NC(C)(C)C(=O)Nc1cccc(C)c1C | {
"ESOL (logS)": -4.5909244,
"LogP": 1.9495399999999996,
"Molecular Weight": 263.341,
"QED": 0.779753872079202
} | C14H21N3O2 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', '[16*]c1cccc(C)c1C'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']]] |
Fc1cc(-c2nc(-c3cccc(C(F)(F)F)c3)c[nH]2)cc(C(F)(F)F)c1 | {
"ESOL (logS)": -7.238257800000001,
"LogP": 5.9204000000000025,
"Molecular Weight": 374.25899999999996,
"QED": 0.5543973855396077
} | C17H9F7N2 | ['[16*]c1cc([16*])cc(F)c1', '[14*]c1c[nH]c([14*])n1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc(F)c1', ['8', '16']], ['[14*]c1c[nH]c([14*])n1', '[16*]c1cc([16*])cc(F)c1', ['14', '16']], ['[14*]c1c[nH]c([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1cc(-c2cc(=O)n(CC(=O)NC3CC3)nc2C(C)C)on1 | {
"ESOL (logS)": -6.0529318000000005,
"LogP": 1.6087199999999997,
"Molecular Weight": 316.36100000000005,
"QED": 0.904773605093584
} | C16H20N4O3 | ['[14*]c1cc(C)no1', '[9*]n1nc([14*])c([16*])cc1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CC1', '[8*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])c([16*])cc1=O', ['8', '9']], ['[8*]C(C)C', '[9*]n1nc([14*])c([16*])cc1=O', ['8', '14']], ['[14*]c1cc(C)no1', '[9*]n1nc([14*])c([16*])cc1=O', ['14', '16']]] |
O=C1NC(=O)C2C1N(Cc1ccccc1)C(=O)N2Cc1ccccc1 | {
"ESOL (logS)": -5.5715906,
"LogP": 1.5179999999999996,
"Molecular Weight": 335.3630000000001,
"QED": 0.8614435268476169
} | C19H17N3O3 | ['[10*]N1C(=O)N([10*])C2C(=O)NC(=O)C21', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[10*]N1C(=O)N([10*])C2C(=O)NC(=O)C21', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)N([10*])C2C(=O)NC(=O)C21', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
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