smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCn1c(CC2C(=O)N(C)c3ccc(C)cc32)nc2ccccc2c1=O | {
"ESOL (logS)": -5.8573292000000015,
"LogP": 3.0275200000000018,
"Molecular Weight": 347.41800000000006,
"QED": 0.7317161396641852
} | C21H21N3O2 | ['[8*]CC', '[9*]n1c([14*])nc2ccccc2c1=O', '[8*]CC1C(=O)N(C)c2ccc(C)cc21'] | [['[8*]CC', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '9']], ['[8*]CC1C(=O)N(C)c2ccc(C)cc21', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '14']]] |
COc1cccc(S(=O)(=O)Cc2c(C)noc2C)c1 | {
"ESOL (logS)": -5.6468468000000005,
"LogP": 2.2739400000000005,
"Molecular Weight": 281.33299999999997,
"QED": 0.859507226600283
} | C13H15NO4S | ['[3*]OC', '[8*]CS(=O)(=O)c1cccc([16*])c1', '[16*]c1c(C)noc1C'] | [['[3*]OC', '[8*]CS(=O)(=O)c1cccc([16*])c1', ['3', '16']], ['[8*]CS(=O)(=O)c1cccc([16*])c1', '[16*]c1c(C)noc1C', ['8', '16']]] |
CCCNS(=O)(=O)CCn1ccc2ccccc2c1=O | {
"ESOL (logS)": -6.613598199999999,
"LogP": 1.3308999999999995,
"Molecular Weight": 294.37600000000003,
"QED": 0.8736785377049692
} | C14H18N2O3S | ['[4*]CCC', '[5*]N[5*]', '[8*]CCS([12*])(=O)=O', '[9*]n1ccc2ccccc2c1=O'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CCS([12*])(=O)=O', ['5', '12']], ['[8*]CCS([12*])(=O)=O', '[9*]n1ccc2ccccc2c1=O', ['8', '9']]] |
N#C[C@@H]1C[C@H](C(=O)NC2CCC2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 | {
"ESOL (logS)": -8.642865400000002,
"LogP": 3.5286800000000014,
"Molecular Weight": 440.9350000000001,
"QED": 0.6329434593056469
} | C22H25ClN6O2 | ['[15*][C@@H]1CC[C@@H]([15*])[C@H](C#N)C1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCC1', '[9*]n1cc([16*])c([14*])n1', '[6*]C(N)=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCC1', ['5', '15']], ['[1*]C([6*])=O', '[15*][C@@H]1CC[C@@H]([15*])[C@H](C#N)C1', ['6', '15']], ['[6*]C(N)=O', '[9*]n1cc([16*])c([14*])n1', ['6', '... |
O=C(CCn1ccc2ccccc21)OCC(=O)c1ccc[nH]1 | {
"ESOL (logS)": -7.5421492,
"LogP": 2.7856000000000005,
"Molecular Weight": 296.32599999999996,
"QED": 0.5617056061969562
} | C17H16N2O3 | ['[1*]C(=O)CC[8*]', '[9*]n1ccc2ccccc21', '[3*]O[3*]', '[4*]CC([6*])=O', '[14*]c1ccc[nH]1'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[14*]c1ccc[nH]1', ['6', '14']], ['[1*]C(=O)CC[8*]', '[9*]n1ccc2ccccc21', ['8', '9']]] |
O=C(Nc1ccc2[nH]nc(-c3ccccc3)c2c1)c1ccccn1 | {
"ESOL (logS)": -6.121593600000001,
"LogP": 3.877200000000002,
"Molecular Weight": 314.348,
"QED": 0.6026809042275678
} | C19H14N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1n[nH]c2ccc([16*])cc12', '[16*]c1ccccc1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c2ccc([16*])cc12', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[14*]c1n[nH]c2ccc([16*])cc12', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccccc1OCCC(C#N)c1c(C)noc1C | {
"ESOL (logS)": -7.268026600000002,
"LogP": 3.676140000000003,
"Molecular Weight": 270.332,
"QED": 0.8312150438042814
} | C16H18N2O2 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[4*]CCC([8*])C#N', '[16*]c1c(C)noc1C'] | [['[3*]O[3*]', '[4*]CCC([8*])C#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]CCC([8*])C#N', '[16*]c1c(C)noc1C', ['8', '16']]] |
Cc1cc(C(=O)NCC(C)CC(C)O)nn1-c1cccc(Cl)c1 | {
"ESOL (logS)": -7.8378566,
"LogP": 2.9709200000000013,
"Molecular Weight": 335.83500000000004,
"QED": 0.8524579947963674
} | C17H22ClN3O2 | ['[9*]n1nc([14*])cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)CC(C)O', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)CC(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1C', ['6', '14']], ['[9*]n1nc([14*])cc1C', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
Cc1cc(C(=O)C(C)CN2CCOCC2)ccc1F | {
"ESOL (logS)": -5.686659199999999,
"LogP": 2.28512,
"Molecular Weight": 265.3279999999999,
"QED": 0.7822618518785156
} | C15H20FNO2 | ['[16*]c1ccc(F)c(C)c1', '[4*]CC(C)C([6*])=O', '[5*]N1CCOCC1'] | [['[4*]CC(C)C([6*])=O', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC(C)C([6*])=O', '[16*]c1ccc(F)c(C)c1', ['6', '16']]] |
CCOC(=O)[C@]12CCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)N1CCCC1)C2 | {
"ESOL (logS)": -9.911165600000004,
"LogP": 3.965100000000003,
"Molecular Weight": 428.5730000000003,
"QED": 0.4546295389779247
} | C25H36N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[10*]N1C(=O)[C@H]([15*])C[C@@]2([15*])CCC=C12', '[8*]CCC1=CCCCC1', '[1*]C(=O)C[8*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[10*]N1C(=O)[C@H]([15*])C[C@@]2([15*])CCC=C12', ['6', '15']], ['[8*]CCC1=CCCCC1', '[10*]N1C(=O)[C@H]([15*])C[C@@]2([15*])CCC=C12', ['8', '10']], ['[1*]C(=O)C[8*]', '[10*]N1... |
COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)c(OC)n1 | {
"ESOL (logS)": -7.326550000000002,
"LogP": 1.2528,
"Molecular Weight": 470.5300000000004,
"QED": 0.611357051328245
} | C23H30N6O5 | ['[3*]OC', '[14*]c1ncc([16*])c([14*])n1', '[5*]N1CCc2ncnc([14*])c2C1', '[3*]O[3*]', '[5*]N1CC[C@H]([15*])C1', '[1*]C([6*])=O', '[15*]C1CCOCC1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CC[C@H]([15*])C1', ['1', '5']], ['[3*]OC', '[14*]c1ncc([16*])c([14*])n1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCc2ncnc([14*])c2C1', ['3', '14']], ['[3*]OC', '[14*]c1ncc([16*])c([14*])n1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CC[C@H]([15*])C1', ['3', '15']], ['[5*]N1CCc2ncnc([14*])c2C1', '[14*]c1n... |
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -4.2449206,
"LogP": 1.20622,
"Molecular Weight": 293.71000000000004,
"QED": 0.7934944114435624
} | C13H12ClN3O3 | ['[16*]c1c(C)[nH]c(=O)[nH]c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)[nH]c(=O)[nH]c1=O', ['8', '16']]] |
CC(C)C[C@@H](NC(=O)[C@H](CC1=CCCCC1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | {
"ESOL (logS)": -24.8992006,
"LogP": 6.602600000000005,
"Molecular Weight": 894.1230000000002,
"QED": 0.04736280570346843
} | C51H67N5O9 | ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC1=CCCCC1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O'... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])CC1=CCCCC1', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']]... |
Cc1cc(C)nc(NC(=S)N2CCN(c3cc(Br)cc(C(F)(F)F)c3)CC2)c1 | {
"ESOL (logS)": -7.140050600000002,
"LogP": 4.998740000000004,
"Molecular Weight": 473.36200000000014,
"QED": 0.6211785746354737
} | C19H20BrF3N4S | ['[14*]c1cc(C)cc(C)n1', '[5*]NC(=S)N1CCN([5*])CC1', '[16*]c1cc([16*])cc(Br)c1', '[8*]C(F)(F)F'] | [['[5*]NC(=S)N1CCN([5*])CC1', '[14*]c1cc(C)cc(C)n1', ['5', '14']], ['[5*]NC(=S)N1CCN([5*])CC1', '[16*]c1cc([16*])cc(Br)c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc(Br)c1', ['8', '16']]] |
CCc1ccc(S(=O)(=O)Nc2ccc(-n3ccnc3)cc2)cc1 | {
"ESOL (logS)": -7.278300800000001,
"LogP": 3.235500000000002,
"Molecular Weight": 327.40900000000005,
"QED": 0.7822708408105261
} | C17H17N3O2S | ['[8*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Oc1ccc(Cl)cc1C=NN1CCCCCC1 | {
"ESOL (logS)": -4.673984000000001,
"LogP": 3.2555000000000014,
"Molecular Weight": 252.74499999999995,
"QED": 0.8204998572624942
} | C13H17ClN2O | ['Oc1ccc(Cl)cc1C=NN1CCCCCC1'] | [] |
COCc1ccccc1NC(=O)CCc1c(C)nc(SC)nc1C | {
"ESOL (logS)": -8.991716800000003,
"LogP": 3.5330400000000024,
"Molecular Weight": 345.468,
"QED": 0.6141818212260798
} | C18H23N3O2S | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1nc(C)c([16*])c(C)n1', '[11*]SC'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1nc(C)c([16*])c(C)n1', ['8', '16']], ['[11*]SC', '[14*]c1nc(C)c([16*])c(C)n1', ['11', '14']]] |
COc1ccc2ncnc(Nc3ccc(C(N)=O)cc3)c2c1 | {
"ESOL (logS)": -5.725713799999999,
"LogP": 2.4809,
"Molecular Weight": 294.314,
"QED": 0.7711571646495341
} | C16H14N4O2 | ['[3*]OC', '[14*]c1ncnc2ccc([16*])cc12', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[3*]OC', '[14*]c1ncnc2ccc([16*])cc12', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1[nH]ncc1CCCNc1ncc(Br)cn1 | {
"ESOL (logS)": -6.438918,
"LogP": 2.31532,
"Molecular Weight": 296.17199999999997,
"QED": 0.8309734133781442
} | C11H14BrN5 | ['[16*]c1cn[nH]c1C', '[4*]CCC[8*]', '[5*]N[5*]', '[14*]c1ncc(Br)cn1'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(Br)cn1', ['5', '14']], ['[4*]CCC[8*]', '[16*]c1cn[nH]c1C', ['8', '16']]] |
Cc1cc(C)cc(OCC(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c1 | {
"ESOL (logS)": -8.442249400000001,
"LogP": 2.6485400000000006,
"Molecular Weight": 357.36600000000004,
"QED": 0.267567208794534
} | C18H19N3O5 | ['[16*]c1cc(C)cc(C)c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O/N=C(\\N)C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C(=O)C[4*]', '[3*]O/N=C(\\N)C[8*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[3*]O/N=C(\\N)C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']]] |
COc1ccccc1OCCNC(=O)c1nc(C(C)C)oc1C | {
"ESOL (logS)": -8.4399192,
"LogP": 2.923820000000001,
"Molecular Weight": 318.37300000000005,
"QED": 0.794611802374379
} | C17H22N2O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c(C)o1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c(C)o1', ['6', '14']], ['[8*]C(C)C', '[14*]c1nc([14*])c(C)o1'... |
NC(=O)COC(=O)CCn1cc(Br)cn1 | {
"ESOL (logS)": -4.896204,
"LogP": 0.06419999999999981,
"Molecular Weight": 276.09,
"QED": 0.7704433199697521
} | C8H10BrN3O3 | ['[4*]CC(N)=O', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[9*]n1cc(Br)cn1'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[1*]C(=O)CC[8*]', '[9*]n1cc(Br)cn1', ['8', '9']]] |
CC(C)NC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 | {
"ESOL (logS)": -7.4722387999999995,
"LogP": 2.3648,
"Molecular Weight": 338.454,
"QED": 0.8489020168292865
} | C15H18N2O3S2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=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*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
O/N=C(\CSc1cccc(Cl)c1)c1cc(Cl)sc1Cl | {
"ESOL (logS)": -8.234416,
"LogP": 5.678900000000001,
"Molecular Weight": 352.69500000000005,
"QED": 0.3321926033898205
} | C12H8Cl3NOS2 | ['[4*]C/C(=N\\O)c1cc(Cl)sc1Cl', '[11*]S[11*]', '[16*]c1cccc(Cl)c1'] | [['[4*]C/C(=N\\O)c1cc(Cl)sc1Cl', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1cccc(Cl)c1', ['11', '16']]] |
COc1c(Cl)cc(Cl)cc1C(=O)CCCO | {
"ESOL (logS)": -6.770380000000001,
"LogP": 2.9572000000000016,
"Molecular Weight": 263.11999999999995,
"QED": 0.8305362596288511
} | C11H12Cl2O3 | ['[3*]OC', '[16*]c1cc(Cl)cc(Cl)c1[16*]', '[6*]C(=O)CCCO'] | [['[3*]OC', '[16*]c1cc(Cl)cc(Cl)c1[16*]', ['3', '16']], ['[6*]C(=O)CCCO', '[16*]c1cc(Cl)cc(Cl)c1[16*]', ['6', '16']]] |
O=C(O)CCc1ccc2c(c1)c1ccccc1n2Cc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 | {
"ESOL (logS)": -13.147733600000002,
"LogP": 8.232000000000005,
"Molecular Weight": 517.0280000000002,
"QED": 0.23229811510762374
} | C33H25ClN2O2 | ['[8*]CCC(=O)O', '[9*]n1c2ccccc2c2cc([16*])ccc21', '[8*]C[8*]', '[7*]=Cc1cccc([16*])c1', '[7*]=Cc1ccc2ccc(Cl)cc2n1'] | [['[7*]=Cc1cccc([16*])c1', '[7*]=Cc1ccc2ccc(Cl)cc2n1', ['7', '7']], ['[8*]C[8*]', '[9*]n1c2ccccc2c2cc([16*])ccc21', ['8', '9']], ['[8*]CCC(=O)O', '[9*]n1c2ccccc2c2cc([16*])ccc21', ['8', '16']], ['[8*]C[8*]', '[7*]=Cc1cccc([16*])c1', ['8', '16']]] |
CC(C)(COc1ccn2c(CC3CC3)nnc2c1C(F)(F)F)c1ccc(F)cc1 | {
"ESOL (logS)": -9.815617200000002,
"LogP": 5.196300000000004,
"Molecular Weight": 407.411,
"QED": 0.5277419628728908
} | C21H21F4N3O | ['[4*]CC([8*])(C)C', '[3*]O[3*]', '[14*]c1nnc2c([16*])c([16*])ccn12', '[8*]C[8*]', '[15*]C1CC1', '[8*]C(F)(F)F', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CC([8*])(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1nnc2c([16*])c([16*])ccn12', ['3', '16']], ['[8*]C[8*]', '[14*]c1nnc2c([16*])c([16*])ccn12', ['8', '14']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]CC([8*])(C)C', '[16*]c1ccc(F)cc1', ['8', '16']], ['[8*]C(F)(F)F', '[14*]c1nnc2c([16*])c([16*])cc... |
N#Cc1ccc(C(=O)Nc2cc(C(=O)O)ccc2C(=O)O)cc1 | {
"ESOL (logS)": -5.652040400000001,
"LogP": 2.2069800000000006,
"Molecular Weight": 310.265,
"QED": 0.7939707532107341
} | C16H10N2O5 | ['[16*]c1ccc(C#N)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(=O)O', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
COCCNS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC2)c1 | {
"ESOL (logS)": -6.7130938,
"LogP": 1.1105999999999996,
"Molecular Weight": 332.80900000000014,
"QED": 0.7917879724709536
} | C13H17ClN2O4S | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCC1'] | [['[1*]C([6*])=O', '[5*]N1CCC1', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['6', '16']]] |
Brc1cccc2c3c([nH]c12)C(NCc1ccccc1)CCC3 | {
"ESOL (logS)": -7.276217800000003,
"LogP": 5.0976000000000035,
"Molecular Weight": 355.2790000000001,
"QED": 0.6723578120838763
} | C19H19BrN2 | ['[5*]NC1CCCc2c1[nH]c1c(Br)cccc21', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]NC1CCCc2c1[nH]c1c(Br)cccc21', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccccc1C(=O)NCCCNC(=O)c1ccco1 | {
"ESOL (logS)": -7.072141799999999,
"LogP": 2.1379200000000003,
"Molecular Weight": 286.33099999999996,
"QED": 0.7991543347200586
} | C16H18N2O3 | ['[16*]c1ccccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']]] |
Cc1cccn2c(=O)cc(OC(=O)c3ccc(OC(C)C)cc3)nc12 | {
"ESOL (logS)": -6.397722200000001,
"LogP": 3.0093200000000015,
"Molecular Weight": 338.36300000000006,
"QED": 0.6840458214625532
} | C19H18N2O4 | ['[14*]c1cc(=O)n2cccc(C)c2n1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)n2cccc(C)c2n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COCCN(Cc1cc(O)ccc1Br)CC(F)(F)F | {
"ESOL (logS)": -8.131563000000002,
"LogP": 3.1654000000000018,
"Molecular Weight": 342.15500000000003,
"QED": 0.8621160941624026
} | C12H15BrF3NO2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cc(O)ccc1Br', '[4*]CC(F)(F)F'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(O)ccc1Br', ['8', '16']]] |
COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)[C@H]3CCCC4(C3)OCCO4)cc2)cc1 | {
"ESOL (logS)": -9.260533200000005,
"LogP": 3.027000000000002,
"Molecular Weight": 461.53600000000034,
"QED": 0.6519285119081327
} | C23H27NO7S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*][C@@H]([8*])C(=O)O', '[15*][C@H]1CCCC2(C1)OCCO2'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@@H]([8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*][C@@H]([8*])C(=O)O', '[15*][C@H]1CCCC2(C1)OCCO2', ['8', '15']], ['[16*]c1ccc([16*])cc1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['16', '16']]] |
Cc1nn(CCn2cncc2-c2cnn(C)c2)c(C)c1C | {
"ESOL (logS)": -5.4935782,
"LogP": 2.1055599999999997,
"Molecular Weight": 284.3670000000001,
"QED": 0.7370251182210907
} | C15H20N6 | ['[9*]n1nc(C)c(C)c1C', '[8*]CC[8*]', '[9*]n1cncc1[14*]', '[16*]c1cnn(C)c1'] | [['[8*]CC[8*]', '[9*]n1nc(C)c(C)c1C', ['8', '9']], ['[8*]CC[8*]', '[9*]n1cncc1[14*]', ['8', '9']], ['[9*]n1cncc1[14*]', '[16*]c1cnn(C)c1', ['14', '16']]] |
CCCCc1cc(NC(=O)c2cccc(S(C)(=O)=O)c2)[nH]n1 | {
"ESOL (logS)": -7.3937954,
"LogP": 2.4081,
"Molecular Weight": 321.40200000000004,
"QED": 0.8543301204210165
} | C15H19N3O3S | ['[8*]CCCC', '[14*]c1cc([14*])[nH]n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(S(C)(=O)=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(S(C)(=O)=O)c1', ['6', '16']], ['[8*]CCCC', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
Cc1ccc(-c2c(COc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cn1 | {
"ESOL (logS)": -8.377629200000005,
"LogP": 4.063520000000004,
"Molecular Weight": 452.5180000000003,
"QED": 0.3978797662127351
} | C26H24N6O2 | ['[16*]c1ccc(C)nc1', '[14*]c1nc2c([16*])ccnn2c1[14*]', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ccc2ccccc2n1', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc2ccccc2n1', ['3', '14']], ['[5*]N1CCOCC1', '[14*]c1nc2c([16*])ccnn2c1[14*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc2c([16*])ccnn2c1[14*]', ['8', '14']], ['[14*]c1nc2c([16*])ccnn2c1[14*]', '[16*]c1ccc(C)nc1', ['14', '16']]] |
Cc1nn(C)c(C(=O)NC(c2ccccc2)c2ccccc2)c1Br | {
"ESOL (logS)": -7.445082000000002,
"LogP": 4.010420000000003,
"Molecular Weight": 384.27700000000004,
"QED": 0.7390270979713929
} | C19H18BrN3O | ['[14*]c1c(Br)c(C)nn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c(Br)c(C)nn1C', ['6', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
OCC1CCCN1c1nc(C(F)(F)F)nc2ccccc12 | {
"ESOL (logS)": -4.477247,
"LogP": 2.609700000000001,
"Molecular Weight": 297.28000000000003,
"QED": 0.925455650986816
} | C14H14F3N3O | ['[8*]CO', '[5*]N1CCCC1[13*]', '[14*]c1nc([14*])c2ccccc2n1', '[8*]C(F)(F)F'] | [['[5*]N1CCCC1[13*]', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[8*]CO', '[5*]N1CCCC1[13*]', ['8', '13']], ['[8*]C(F)(F)F', '[14*]c1nc([14*])c2ccccc2n1', ['8', '14']]] |
CC1CN(C(=O)CC(C)c2ccccc2)CC(C)O1 | {
"ESOL (logS)": -5.322543,
"LogP": 2.8160000000000007,
"Molecular Weight": 261.365,
"QED": 0.8370576318638783
} | C16H23NO2 | ['[5*]N1CC(C)OC(C)C1', '[1*]C(=O)CC([8*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)CC([8*])C', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[1*]C(=O)CC([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(CNS(=O)(=O)CC#N)c(OC2CCCCC2)c1 | {
"ESOL (logS)": -7.618251000000001,
"LogP": 2.6495000000000006,
"Molecular Weight": 322.4300000000001,
"QED": 0.8729663589348513
} | C16H22N2O3S | ['[16*]c1ccc(C)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)CC#N', '[3*]O[3*]', '[15*]C1CCCCC1'] | [['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC#N', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
O=C1CC2(CCCc3ccccc32)C(=O)N1 | {
"ESOL (logS)": -1.8000984,
"LogP": 1.3072,
"Molecular Weight": 215.252,
"QED": 0.6630871876122634
} | C13H13NO2 | ['O=C1CC2(CCCc3ccccc32)C(=O)N1'] | [] |
CCCCOC(=O)NC(CCc1ccccc1)CP(=O)(OCCCC)OCCCC | {
"ESOL (logS)": -18.756181800000007,
"LogP": 6.3406000000000065,
"Molecular Weight": 441.5490000000004,
"QED": 0.22548316082162745
} | C23H40NO5P | ['[4*]CCCC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[3*]OP(=O)(CC([4*])CC[8*])O[3*]', '[16*]c1ccccc1', '[4*]CCCC', '[4*]CCCC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]OP(=O)(CC([4*])CC[8*])O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]OP(=O)(CC([4*])CC[8*])O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]OP(=O)(CC([4*])CC[8*])O[3*]', '[5*]N[5*]', ['4', '5']], ['[3*]OP... |
Cc1cc(C(=O)NCCN2CCN(C(=O)c3cc(C)on3)CC2)no1 | {
"ESOL (logS)": -5.460086200000001,
"LogP": 0.46723999999999966,
"Molecular Weight": 347.3750000000001,
"QED": 0.83789070397183
} | C16H21N5O4 | ['[14*]c1cc(C)on1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cc(C)on1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']]] |
O=C(Nc1nc(CC(=O)N2CCC(O)CC2)cs1)c1ccco1 | {
"ESOL (logS)": -5.305332999999999,
"LogP": 1.5141999999999998,
"Molecular Weight": 335.385,
"QED": 0.8829359747433316
} | C15H17N3O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N1CCC(O)CC1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC(O)CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
Cc1cn(C2C=CC(COC(=O)CC(O)(CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)O2)c(=O)[nH]c1=O | {
"ESOL (logS)": -12.6083084,
"LogP": 1.8399199999999998,
"Molecular Weight": 578.5740000000002,
"QED": 0.18415786453271346
} | C30H30N2O10 | ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*]C1C=CC([13*])O1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)CC(O)(CC([1*])=O)C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC(O)(CC([1*])=O)C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC(O)(CC([1*])=O)C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC(O)(CC([1*])=O)C([1*])=O', '[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']], [... |
CNC(=O)CCc1csc(NC(=O)c2ccc(Cl)cc2)n1 | {
"ESOL (logS)": -6.869853000000001,
"LogP": 2.7274000000000003,
"Molecular Weight": 323.805,
"QED": 0.8884046723740093
} | C14H14ClN3O2S | ['[5*]NC', '[1*]C(=O)CC[8*]', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
COc1c(CN2CCN(C(=O)c3cccc(O)c3)CC2)c(C)nn1C | {
"ESOL (logS)": -5.355826600000001,
"LogP": 1.40072,
"Molecular Weight": 344.4150000000002,
"QED": 0.9078145824166094
} | C18H24N4O3 | ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1cccc(O)c1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', ['3', '14']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(O)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1c([16*])c(C)nn1C', ['8', '16']]] |
CC(C)n1nc(Cn2cccn2)c2c1CN(c1cccnc1)C2 | {
"ESOL (logS)": -5.969131800000001,
"LogP": 2.6240000000000006,
"Molecular Weight": 308.38900000000007,
"QED": 0.7432762073535343
} | C17H20N6 | ['[8*]C(C)C', '[5*]N1Cc2c([14*])nn([9*])c2C1', '[8*]C[8*]', '[9*]n1cccn1', '[16*]c1cccnc1'] | [['[5*]N1Cc2c([14*])nn([9*])c2C1', '[16*]c1cccnc1', ['5', '16']], ['[8*]C(C)C', '[5*]N1Cc2c([14*])nn([9*])c2C1', ['8', '9']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1Cc2c([14*])nn([9*])c2C1', ['8', '14']]] |
CCCCCCC[N+](CC)(CC)C/C=C/Cc1ccc(Cl)cc1.[I-] | {
"ESOL (logS)": -13.655936,
"LogP": 3.269700000000002,
"Molecular Weight": 463.875,
"QED": 0.1931268013008081
} | C21H35ClIN | ['[4*]CCCCCCC', '[5*][N+]([5*])([5*])[5*]', '[4*]CC', '[4*]CC', '[4*]CC=[7*]', '[7*]=CC[8*]', '[16*]c1ccc(Cl)cc1', '[I-]'] | [['[4*]CCCCCCC', '[5*][N+]([5*])([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*][N+]([5*])([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*][N+]([5*])([5*])[5*]', ['4', '5']], ['[4*]CC=[7*]', '[5*][N+]([5*])([5*])[5*]', ['4', '5']], ['[4*]CC=[7*]', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=C1NCCCNCCCNCCCNC(=O)c2cccc1n2 | {
"ESOL (logS)": -1.166044800000001,
"LogP": -0.09569999999999806,
"Molecular Weight": 319.409,
"QED": 0.5357918577905451
} | C16H25N5O2 | ['O=C1NCCCNCCCNCCCNC(=O)c2cccc1n2'] | [] |
O=C(OCc1nnc(C2CC2)n1C1CC1)c1ccoc1 | {
"ESOL (logS)": -6.375862400000001,
"LogP": 2.4404000000000003,
"Molecular Weight": 273.292,
"QED": 0.7824113707137064
} | C14H15N3O3 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', '[15*]C1CC1', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']], ['[4*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['14', '15']]] |
c1ccc(-c2cccc(-c3ccn(CCN4CCCCC4)n3)c2)nc1 | {
"ESOL (logS)": -7.918936200000002,
"LogP": 4.098000000000003,
"Molecular Weight": 332.451,
"QED": 0.7053003055252903
} | C21H24N4 | ['[14*]c1ccccn1', '[16*]c1cccc([16*])c1', '[9*]n1ccc([14*])n1', '[4*]CC[8*]', '[5*]N1CCCCC1'] | [['[4*]CC[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]CC[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[14*]c1ccccn1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[9*]n1ccc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
OCCCc1cccc(CCCO)c1 | {
"ESOL (logS)": -6.188430799999999,
"LogP": 1.5364,
"Molecular Weight": 194.27399999999994,
"QED": 0.7207880168954764
} | C12H18O2 | ['[8*]CCCO', '[16*]c1cccc([16*])c1', '[8*]CCCO'] | [['[8*]CCCO', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]CCCO', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(O)C1Cc2cc3c(-c4ccccc4)noc3c(Cl)c2O1 | {
"ESOL (logS)": -5.175283400000001,
"LogP": 3.5363000000000024,
"Molecular Weight": 315.71200000000005,
"QED": 0.782782434127998
} | C16H10ClNO4 | ['[6*]C(=O)O', '[13*]C1Cc2cc3c([14*])noc3c(Cl)c2O1', '[16*]c1ccccc1'] | [['[6*]C(=O)O', '[13*]C1Cc2cc3c([14*])noc3c(Cl)c2O1', ['6', '13']], ['[13*]C1Cc2cc3c([14*])noc3c(Cl)c2O1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1 | {
"ESOL (logS)": -9.054854,
"LogP": 2.2750000000000004,
"Molecular Weight": 385.4200000000001,
"QED": 0.7492339848976205
} | C20H23N3O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[10*]N1C(=O)C(O)=C(C(C)=O)C1[13*]', '[8*]CCC[8*]', '[9*]n1ccnc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CCC[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]CCC[8*]', '[10*]N1C(=O)C(O)=C(C(C)=O)C1[13*]', ['8', '10']], ['[10*]N1C(=O)C(O)=C(C(C)=O)C1[13*]', '[16*]c1ccc([16*])c([16*])c1', ['13', '16']]] |
Cl.O=C(c1ccc2c(c1)OCCO2)N1CCN(Cc2ccccc2)CC1 | {
"ESOL (logS)": -5.907869600000001,
"LogP": 2.837600000000001,
"Molecular Weight": 374.8680000000001,
"QED": 0.8281100870983359
} | C20H23ClN2O3 | ['Cl', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NC(N)=NC[C@@H](N)C(=O)O | {
"ESOL (logS)": -1.037301,
"LogP": -2.3282999999999996,
"Molecular Weight": 146.15,
"QED": 0.2620870524679536
} | C4H10N4O2 | ['NC(N)=NC[C@@H](N)C(=O)O'] | [] |
COc1ccc(-c2cc(CNC(=O)COc3ccccc3)no2)cc1 | {
"ESOL (logS)": -8.640452600000001,
"LogP": 3.0454000000000017,
"Molecular Weight": 338.363,
"QED": 0.7166382620860005
} | C19H18N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccc([16*])cc... |
CNCCn1cc(-c2ccnc(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C2C=NOC2)CC1 | {
"ESOL (logS)": -9.339005800000002,
"LogP": 3.0391000000000012,
"Molecular Weight": 515.5440000000002,
"QED": 0.49295403638146607
} | C24H28F3N9O | ['[5*]NC', '[4*]CC[8*]', '[9*]n1cc([14*])nc1[14*]', '[14*]c1cc([16*])ccn1', '[8*]C(F)(F)F', '[5*]N1CCC([15*])CC1', '[14*]c1ncnc(N)c1[16*]', '[15*]C1C=NOC1'] | [['[4*]CC[8*]', '[5*]NC', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncnc(N)c1[16*]', ['5', '14']], ['[4*]CC[8*]', '[9*]n1cc([14*])nc1[14*]', ['8', '9']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])ccn1', ['8', '14']], ['[9*]n1cc([14*])nc1[14*]', '[5*]N1CCC([15*])CC1', ['14', '15']], ['[9*]n1cc([14*])nc1[14*]', '[14*]c1cc([16... |
Cc1ccc(CNC(=O)c2c(C)nn(Cc3ccccc3)c2C)c(N(C)C)c1 | {
"ESOL (logS)": -8.7115006,
"LogP": 3.852660000000003,
"Molecular Weight": 376.50400000000013,
"QED": 0.7108233052110227
} | C23H28N4O | ['[16*]c1ccc(C)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc(C)c([16*])c1C', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc(C)c([16*])c1C', ['6', '16']], ['[8*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16... |
Cc1cc2c(cc1C(OCc1ccccc1F)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C | {
"ESOL (logS)": -11.654789400000006,
"LogP": 7.487520000000007,
"Molecular Weight": 460.5890000000003,
"QED": 0.4145067942247316
} | C30H33FO3 | ['[16*]c1cc2c(cc1C)C(C)(C)CCC2(C)C', '[4*]C([8*])[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])[8*]', '[16*]c1cc2c(cc1C)C(C)(C)CCC2(C)C', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
COc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2)cc1O | {
"ESOL (logS)": -6.688062000000001,
"LogP": 3.7061000000000024,
"Molecular Weight": 303.745,
"QED": 0.8466235181048396
} | C16H14ClNO3 | ['[3*]OC', '[7*]=Cc1ccc([16*])c(O)c1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1ccc([16*])c(O)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[7*]=Cc1ccc([16*])c(O)c1', '[1*]C(=O)C=[7*]', ['7', '7']]] |
OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(C(F)(F)F)cc2)CC1 | {
"ESOL (logS)": -9.265161000000003,
"LogP": 6.0503000000000045,
"Molecular Weight": 470.5600000000001,
"QED": 0.45525195423533854
} | C26H25F3N2OS | ['[8*]C([8*])([8*])O', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]NC(=S)N1CCC([15*])CC1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[5*]NC(=S)N1CCC([15*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C([8*])([8*])O', '[5*]NC(=S)N1CCC([15*])CC1', ['8', '15']], ['[8*]C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(-c2nc(NC(=O)CCC(C)(C)C)n[nH]2)c(OC)c1 | {
"ESOL (logS)": -7.9287358,
"LogP": 3.253700000000001,
"Molecular Weight": 332.404,
"QED": 0.8473466075324029
} | C17H24N4O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1n[nH]c([14*])n1', '[5*]N[5*]', '[1*]C(=O)CCC(C)(C)C', '[3*]OC'] | [['[1*]C(=O)CCC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1n[nH]c([14*])n1', ['5', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CN1CCCN(c2nc3c(c4ccccc24)Cc2ccccc2-3)CC1 | {
"ESOL (logS)": -4.911748400000002,
"LogP": 3.9479000000000024,
"Molecular Weight": 329.4470000000001,
"QED": 0.527045283410088
} | C22H23N3 | ['[5*]N1CCCN(C)CC1', '[14*]c1nc2c(c3ccccc13)Cc1ccccc1-2'] | [['[5*]N1CCCN(C)CC1', '[14*]c1nc2c(c3ccccc13)Cc1ccccc1-2', ['5', '14']]] |
CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2(c3ccccc3)CCCC2)c1 | {
"ESOL (logS)": -16.780967600000004,
"LogP": 5.7099000000000055,
"Molecular Weight": 555.763,
"QED": 0.23804511895958533
} | C35H45N3O3 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15... |
Cc1cc2nnc(SCc3ccccn3)n2c(C)n1 | {
"ESOL (logS)": -4.876281,
"LogP": 2.42844,
"Molecular Weight": 271.349,
"QED": 0.6847371828960931
} | C13H13N5S | ['[14*]c1nnc2cc(C)nc(C)n12', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc2cc(C)nc(C)n12', ['11', '14']]] |
Cc1ccc(CNC(=O)CCCCCn2c(=O)c3sccc3n(CC(=O)Nc3ccc(C)c(F)c3)c2=O)cc1 | {
"ESOL (logS)": -13.632635400000005,
"LogP": 4.496140000000004,
"Molecular Weight": 550.6560000000002,
"QED": 0.26865707078754547
} | C29H31FN4O4S | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CCCCC[8*]', '[9*]n1c(=O)c2sccc2n([9*])c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(C)c(F)c1'] | [['[1*]C(=O)CCCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(F)c1', ['5', '16']], ['[1*]C(=O)CCCCC[8*]', '[9*]n1c(=O)c2sccc2n([9*])c1=O', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2sccc2n([9*])c1=O', ['8', '9']], ... |
O=C(CCCOc1cccc(OCc2ccccc2)c1)C(F)(F)F | {
"ESOL (logS)": -10.529895000000002,
"LogP": 4.556000000000003,
"Molecular Weight": 338.325,
"QED": 0.6622497927224708
} | C18H17F3O3 | ['[4*]CCCC(=O)C(F)(F)F', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCCC(=O)C(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c3ncn(C4CCNCC4)c3n2)cc1 | {
"ESOL (logS)": -11.159288200000002,
"LogP": 3.992200000000002,
"Molecular Weight": 473.58100000000024,
"QED": 0.3357010444867596
} | C26H31N7O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[15*]C1CCNCC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[4*]C[8*]', '... |
Cn1ncc2c1CN(Cc1ccccc1F)CC2COCC1CC1 | {
"ESOL (logS)": -8.002073800000002,
"LogP": 3.085200000000002,
"Molecular Weight": 329.4190000000002,
"QED": 0.8157697722602868
} | C19H24FN3O | ['[4*]CC1CN([5*])Cc2c1cnn2C', '[4*]C[8*]', '[16*]c1ccccc1F', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]CC1CN([5*])Cc2c1cnn2C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[4*]CC1CN([5*])Cc2c1cnn2C', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
COc1ccc(-n2cnc3cc(OC)c(OC)cc3c2=O)cc1 | {
"ESOL (logS)": -5.859660000000001,
"LogP": 2.4115,
"Molecular Weight": 312.32500000000005,
"QED": 0.7401051562079061
} | C17H16N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1cnc2cc([16*])c([16*])cc2c1=O', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[9*]n1cnc2cc([16*])c([16*])cc2c1=O', ['3', '16']], ['[3*]OC', '[9*]n1cnc2cc([16*])c([16*])cc2c1=O', ['3', '16']], ['[9*]n1cnc2cc([16*])c([16*])cc2c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C(CCS(=O)(=O)c1ccccc1)N1CCOCC(CO)C1 | {
"ESOL (logS)": -5.3740434000000015,
"LogP": 0.31770000000000037,
"Molecular Weight": 327.4020000000001,
"QED": 0.8417719235962375
} | C15H21NO5S | ['[1*]C(=O)CCS(=O)(=O)c1ccccc1', '[5*]N1CCOCC([15*])C1', '[8*]CO'] | [['[1*]C(=O)CCS(=O)(=O)c1ccccc1', '[5*]N1CCOCC([15*])C1', ['1', '5']], ['[8*]CO', '[5*]N1CCOCC([15*])C1', ['8', '15']]] |
CC1Oc2c(C(=O)OC3CC4CCC(C3)N4C)cccc2C1C | {
"ESOL (logS)": -5.123950600000001,
"LogP": 3.3530000000000024,
"Molecular Weight": 315.413,
"QED": 0.7846192442809516
} | C19H25NO3 | ['[16*]c1cccc2c1OC(C)C2C', '[1*]C([6*])=O', '[3*]O[3*]', '[15*]C1CC2CCC(C1)N2C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CC2CCC(C1)N2C', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1cccc2c1OC(C)C2C', ['6', '16']]] |
COc1cnc(C(=O)Oc2ccc(F)c([C@@]3(C(F)F)N=C(N)CCC3(F)F)c2)nc1 | {
"ESOL (logS)": -7.626890600000001,
"LogP": 3.090200000000001,
"Molecular Weight": 430.33300000000014,
"QED": 0.4447015206621099
} | C18H15F5N4O3 | ['[3*]OC', '[14*]c1ncc([16*])cn1', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1', '[13*]C1([13*])N=C(N)CCC1(F)F', '[8*]C(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[14*]c1ncc([16*])cn1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', ['6', '14']], ['[8*]C(F)F', '[13*]C1([13*])N=C(N)CCC1(F)F', ['8', '13']], ['[13*]C1([13*])N=C(N)CCC1(F)F', '[16*]c1ccc(F)c([16*])... |
COC(=O)c1nc(N2CCOCC2)sc1C(=O)c1ccco1 | {
"ESOL (logS)": -5.2724094,
"LogP": 1.5903,
"Molecular Weight": 322.34200000000004,
"QED": 0.6242333989638924
} | C14H14N2O5S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])s1', '[5*]N1CCOCC1', '[6*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N1CCOCC1', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])s1', ['6', '14']], ['[6*]C([6*])=O', '[14*]c1nc([14*])c([14*])s1', ['6', '14']], ['[6*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
CCc1nc2oc3ccc(C)cc3c(=O)c2cc1C(=O)OC | {
"ESOL (logS)": -4.7224526000000004,
"LogP": 2.9986200000000016,
"Molecular Weight": 297.31,
"QED": 0.5369715256691993
} | C17H15NO4 | ['[8*]CC', '[14*]c1nc2oc3ccc(C)cc3c(=O)c2cc1[16*]', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1nc2oc3ccc(C)cc3c(=O)c2cc1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1nc2oc3ccc(C)cc3c(=O)c2cc1[16*]', ['8', '14']]] |
FC(F)(CNc1cccc2oc(CCc3cccc(Cl)c3)nc12)c1ccccn1 | {
"ESOL (logS)": -10.951040000000003,
"LogP": 5.865300000000004,
"Molecular Weight": 413.855,
"QED": 0.41165833819756237
} | C22H18ClF2N3O | ['[4*]CC([8*])(F)F', '[5*]N[5*]', '[14*]c1nc2c([16*])cccc2o1', '[8*]CC[8*]', '[16*]c1cccc(Cl)c1', '[14*]c1ccccn1'] | [['[4*]CC([8*])(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c([16*])cccc2o1', ['5', '16']], ['[4*]CC([8*])(F)F', '[14*]c1ccccn1', ['8', '14']], ['[8*]CC[8*]', '[14*]c1nc2c([16*])cccc2o1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CCCN1C[C@@H](Cn2cncn2)O[C@@H]2Cc3c(O)cccc3C[C@H]21 | {
"ESOL (logS)": -5.4013942,
"LogP": 1.6304999999999996,
"Molecular Weight": 328.41600000000005,
"QED": 0.9241313988308953
} | C18H24N4O2 | ['[4*]CCC', '[5*]N1C[C@@H]([13*])O[C@@H]2Cc3c(O)cccc3C[C@H]21', '[8*]C[8*]', '[9*]n1cncn1'] | [['[4*]CCC', '[5*]N1C[C@@H]([13*])O[C@@H]2Cc3c(O)cccc3C[C@H]21', ['4', '5']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1C[C@@H]([13*])O[C@@H]2Cc3c(O)cccc3C[C@H]21', ['8', '13']]] |
O=C1Nc2ccccc2/C1=C1/Cc2ccccc2C1=O | {
"ESOL (logS)": -3.0456550000000004,
"LogP": 2.8313000000000006,
"Molecular Weight": 261.28,
"QED": 0.7411192182653257
} | C17H11NO2 | ['[7*]=C1C(=O)Nc2ccccc21', '[7*]=C1Cc2ccccc2C1=O'] | [['[7*]=C1C(=O)Nc2ccccc21', '[7*]=C1Cc2ccccc2C1=O', ['7', '7']]] |
O=C(NCCC1=CCCCC1)c1cn(-c2ccccc2)cn1 | {
"ESOL (logS)": -7.307731200000001,
"LogP": 3.492600000000002,
"Molecular Weight": 295.386,
"QED": 0.8582697823385879
} | C18H21N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC1=CCCCC1', '[9*]n1cnc([14*])c1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC1=CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cnc([14*])c1', ['6', '14']], ['[9*]n1cnc([14*])c1', '[16*]c1ccccc1', ['9', '16']]] |
CCCCC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1 | {
"ESOL (logS)": -15.112108800000007,
"LogP": 6.580940000000007,
"Molecular Weight": 566.7930000000002,
"QED": 0.22128821140987023
} | C30H38N4O3S2 | ['[1*]C(=O)CCCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1sc([14*])cc1[16*]', '[8*]CC(C)C', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1c([14*])nc2c(C)cc(C)nc21', '[8*]CC'] | [['[1*]C(=O)CCCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1sc([14*])cc1[16*]', ['5', '12']], ['[8*]C[8*]', '[9*]n1c([14*])nc2c(C)cc(C)nc21', ['8', '9']], ['[8*]CC(C)C', '[12*]S(=O)(=O)c1sc([14*])cc1[16*]', ['8', '14']], ['[8*]CC', '[9*]n1c([14*])nc2c(C)cc(C)nc21', ['8', '14']], ['[8*]C[8*]', '[16*]c1cc... |
COc1ccc(OC)c(CNC(=O)CN2Cc3ccccc3C2=O)c1 | {
"ESOL (logS)": -7.305229799999999,
"LogP": 1.9759999999999998,
"Molecular Weight": 340.379,
"QED": 0.8730247469101994
} | C19H20N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1Cc2ccccc2C1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1Cc2ccccc2C1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
COc1cccc(CN2CCN(C(=O)C3CCCCC3)CC2)c1OC | {
"ESOL (logS)": -7.2689492000000016,
"LogP": 2.928300000000001,
"Molecular Weight": 346.4710000000002,
"QED": 0.8220413077460084
} | C20H30N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CCCCC1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1[16*]', ['8', '16']]] |
CC(=O)c1cnc2nc(-c3cccnc3)nn2c1C=CN(C)C | {
"ESOL (logS)": -5.460095000000001,
"LogP": 1.9212,
"Molecular Weight": 308.3450000000001,
"QED": 0.6853990853114603
} | C16H16N6O | ['[6*]C(C)=O', '[14*]c1nc2ncc([16*])c(C=CN(C)C)n2n1', '[16*]c1cccnc1'] | [['[6*]C(C)=O', '[14*]c1nc2ncc([16*])c(C=CN(C)C)n2n1', ['6', '16']], ['[14*]c1nc2ncc([16*])c(C=CN(C)C)n2n1', '[16*]c1cccnc1', ['14', '16']]] |
O=C(NCCNc1ncccn1)C1(c2cccc(Cl)c2)CC1 | {
"ESOL (logS)": -7.3537474000000005,
"LogP": 2.3899,
"Molecular Weight": 316.79200000000014,
"QED": 0.8030661731397535
} | C16H17ClN4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1ncccn1', '[15*]C1([15*])CC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[15*]C1([15*])CC1', '[16*]c1cccc(Cl)c1', ['15', '16']]] |
O=C(NCc1cccc(N2CCOC2=O)c1)c1ccccc1O | {
"ESOL (logS)": -5.776059,
"LogP": 2.278800000000001,
"Molecular Weight": 312.325,
"QED": 0.9075697194357542
} | C17H16N2O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[10*]N1CCOC1=O', '[16*]c1ccccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1O', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1CCOC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
Cc1cc(C)c(CNC(=O)N(C)Cc2ccsc2)c(=O)[nH]1 | {
"ESOL (logS)": -5.8722478,
"LogP": 2.3948400000000003,
"Molecular Weight": 305.403,
"QED": 0.9106826822263285
} | C15H19N3O2S | ['[16*]c1c(C)cc(C)[nH]c1=O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1c(C)cc(C)[nH]c1=O', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CCN(C(=O)c1cn(Cc2ccccc2)c2ncccc12)c1ccccc1 | {
"ESOL (logS)": -8.539053200000001,
"LogP": 4.751300000000004,
"Molecular Weight": 355.4410000000001,
"QED": 0.5179834891642277
} | C23H21N3O | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c2cccnc21', '[8*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2cccnc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c2cccnc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(C1CC(=O)N(C2CCCC2)C1)N1CCc2ccccc2C1 | {
"ESOL (logS)": -4.6132726,
"LogP": 2.3624,
"Molecular Weight": 312.413,
"QED": 0.8409755125086403
} | C19H24N2O2 | ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[15*]C1CCCC1', '[5*]N1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[15*]C1CCCC1', ['10', '15']]] |
N#CCOc1ccc2oc(-c3ccco3)cc(=O)c2c1 | {
"ESOL (logS)": -5.2487774,
"LogP": 2.955380000000001,
"Molecular Weight": 267.23999999999995,
"QED": 0.7287009363741015
} | C15H9NO4 | ['[4*]CC#N', '[3*]O[3*]', '[14*]c1cc(=O)c2cc([16*])ccc2o1', '[14*]c1ccco1'] | [['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c2cc([16*])ccc2o1', ['3', '16']], ['[14*]c1cc(=O)c2cc([16*])ccc2o1', '[14*]c1ccco1', ['14', '14']]] |
C=CCNC(=O)c1nn(-c2cccc(Cl)c2)nc1C | {
"ESOL (logS)": -5.537007,
"LogP": 2.14492,
"Molecular Weight": 276.72700000000003,
"QED": 0.870634676559032
} | C13H13ClN4O | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c(C)n1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c(C)n1', ['6', '14']], ['[9*]n1nc([14*])c(C)n1', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
c1ccc(OCCN2CCN(c3cnccn3)CC2)cc1 | {
"ESOL (logS)": -6.0299386,
"LogP": 1.6775999999999998,
"Molecular Weight": 284.36300000000006,
"QED": 0.8353311927736461
} | C16H20N4O | ['[16*]c1ccccc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1cnccn1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cnccn1', ['5', '14']]] |
C[C@H]1C(c2ccc3c(c2)-c2ccc(C[N+]45CC[N+](CC(=O)Nc6cccc(C#N)c6)(CC4)CC5)cc2C3=O)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12 | {
"ESOL (logS)": -11.373473400000002,
"LogP": 3.222380000000001,
"Molecular Weight": 673.7700000000003,
"QED": 0.1922926298333751
} | C39H39N5O6+2 | ['[15*][C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc([16*])cc3C4=O)[C@H](C)[C@H]12', '[4*]C[8*]', '[5*][N+]12CC[N+]([5*])(CC1)CC2', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(C#N)c1', '[8*][C@@H](C)O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*][N+]12CC[N+]([5*])(CC1)CC2', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*][N+]12CC[N+]([5*])(CC1)CC2', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[8*][C@@H](C)O', '[15*][C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc([16*])cc3C4=O)[C@H](C)[C@H]12... |
Cc1oc2nc[nH]c(=O)c2c1C(=O)Nc1nccs1 | {
"ESOL (logS)": -3.470909,
"LogP": 1.5333199999999998,
"Molecular Weight": 276.277,
"QED": 0.7388444327317929
} | C11H8N4O3S | ['[16*]c1c(C)oc2nc[nH]c(=O)c12', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c(C)oc2nc[nH]c(=O)c12', ['6', '16']]] |
O=C1CNc2ncnc(N3CCN(c4ccccc4F)CC3)c2N1 | {
"ESOL (logS)": -3.6507452000000002,
"LogP": 1.3062999999999996,
"Molecular Weight": 328.3510000000001,
"QED": 0.8658252709751226
} | C16H17FN6O | ['[14*]c1ncnc2c1NC(=O)CN2', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F'] | [['[5*]N1CCN([5*])CC1', '[14*]c1ncnc2c1NC(=O)CN2', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']]] |
Cc1cc(NC(=O)NC2CCSc3ccc(Cl)cc32)no1 | {
"ESOL (logS)": -5.448453600000001,
"LogP": 3.995020000000002,
"Molecular Weight": 323.80500000000006,
"QED": 0.8763825126045108
} | C14H14ClN3O2S | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC1CCSc2ccc(Cl)cc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1CCSc2ccc(Cl)cc21', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']]] |
COc1cc(C2CC(=O)c3ccc(O)cc3O2)ccc1O | {
"ESOL (logS)": -4.405081600000001,
"LogP": 2.8129000000000013,
"Molecular Weight": 286.283,
"QED": 0.8874343900434254
} | C16H14O5 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[13*]C1CC(=O)c2ccc(O)cc2O1'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[13*]C1CC(=O)c2ccc(O)cc2O1', '[16*]c1ccc(O)c([16*])c1', ['13', '16']]] |
CC(C)CCC(C)(O)CNc1nc2ccccc2c(=O)[nH]1 | {
"ESOL (logS)": -7.201135799999999,
"LogP": 2.5221999999999998,
"Molecular Weight": 289.379,
"QED": 0.7633241359101467
} | C16H23N3O2 | ['[4*]CC(C)(O)CCC(C)C', '[5*]N[5*]', '[14*]c1nc2ccccc2c(=O)[nH]1'] | [['[4*]CC(C)(O)CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2c(=O)[nH]1', ['5', '14']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.