smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCOC(=O)C1=C(CN2CCOCC2)NC(c2c(F)cc(F)cc2F)=NC1c1ccc(F)cc1Cl | {
"ESOL (logS)": -9.598045600000003,
"LogP": 4.136900000000003,
"Molecular Weight": 511.90300000000013,
"QED": 0.4665076298408177
} | C24H22ClF4N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C[4*])NC(c2c(F)cc(F)cc2F)=NC1[13*]', '[5*]N1CCOCC1', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C(=O)C1=C(C[4*])NC(c2c(F)cc(F)cc2F)=NC1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C1=C(C[4*])NC(c2c(F)cc(F)cc2F)=NC1[13*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C(=O)C1=C(C[4*])NC(c2c(F)cc(F)cc2F)=NC1[13*]', '[16*]c1ccc(F)cc1Cl', ['13', '16']]] |
CC[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O | {
"ESOL (logS)": -2.5079307999999996,
"LogP": -0.7535999999999996,
"Molecular Weight": 255.27399999999997,
"QED": 0.6548817695006492
} | C11H17N3O4 | ['[8*]CC', '[13*][C@H]1C[C@H](O)C([13*])([13*])O1', '[8*]CO', '[9*]n1ccc(N)nc1=O'] | [['[8*]CC', '[13*][C@H]1C[C@H](O)C([13*])([13*])O1', ['8', '13']], ['[8*]CO', '[13*][C@H]1C[C@H](O)C([13*])([13*])O1', ['8', '13']], ['[9*]n1ccc(N)nc1=O', '[13*][C@H]1C[C@H](O)C([13*])([13*])O1', ['9', '13']]] |
O=C(NCCc1c[nH]c2ccccc12)c1cc[n+](Cc2cccc(F)c2)cc1.[Br-] | {
"ESOL (logS)": -7.2890856,
"LogP": 0.6192999999999997,
"Molecular Weight": 454.3430000000001,
"QED": 0.41279763594485347
} | C23H21BrFN3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', '[8*]C[n+]1ccc([16*])cc1', '[16*]c1cccc(F)c1', '[Br-]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[8*]C[n+]1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[8*]C[n+]1ccc([16*])cc1', '[16*]c1cccc(F)c1', ['8', '16']]] |
CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4ccc(OC(F)(F)F)cc4)CC3)n2)c1 | {
"ESOL (logS)": -9.297482200000001,
"LogP": 4.257400000000002,
"Molecular Weight": 472.4710000000001,
"QED": 0.5539732471326785
} | C23H23F3N6O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1ncnc([14*])n1', '[5*]N1CCC([15*])CC1', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc([14*])n1', ['5', '14']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ... |
COc1cccc(NC(=O)COC(=O)c2ccc(C#N)cc2)c1 | {
"ESOL (logS)": -6.5562152000000005,
"LogP": 2.36238,
"Molecular Weight": 310.30899999999997,
"QED": 0.8564267882961841
} | C17H14N2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1'] | [['[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']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']]] |
CCN1CCS/C1=C\C=c1/s/c(=C\c2sc3c4ccccc4ccc3[n+]2CCC(=O)O)n(CC)c1=O | {
"ESOL (logS)": -10.087084000000004,
"LogP": 3.579200000000002,
"Molecular Weight": 538.7400000000004,
"QED": 0.36461184760116216
} | C27H28N3O3S3+ | ['[4*]CC', '[5*]N1CCS/C1=C\\C=c1/s/c(=C\\c2sc3c4ccccc4ccc3[n+]2CCC(=O)O)n([9*])c1=O', '[8*]CC'] | [['[4*]CC', '[5*]N1CCS/C1=C\\C=c1/s/c(=C\\c2sc3c4ccccc4ccc3[n+]2CCC(=O)O)n([9*])c1=O', ['4', '5']], ['[8*]CC', '[5*]N1CCS/C1=C\\C=c1/s/c(=C\\c2sc3c4ccccc4ccc3[n+]2CCC(=O)O)n([9*])c1=O', ['8', '9']]] |
Cc1ccc(-c2cc(C(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)[nH]n2)s1 | {
"ESOL (logS)": -8.048121600000002,
"LogP": 4.013060000000002,
"Molecular Weight": 404.4990000000001,
"QED": 0.389038758310165
} | C21H20N6OS | ['[14*]c1ccc(C)s1', '[14*]c1cc([14*])[nH]n1', '[6*]C(=O)N/N=C/c1c(C)nn([9*])c1C', '[16*]c1ccccc1'] | [['[6*]C(=O)N/N=C/c1c(C)nn([9*])c1C', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[6*]C(=O)N/N=C/c1c(C)nn([9*])c1C', '[16*]c1ccccc1', ['9', '16']], ['[14*]c1ccc(C)s1', '[14*]c1cc([14*])[nH]n1', ['14', '14']]] |
CC(NC(=O)c1cccc(F)c1)C(c1cccs1)N1CCOCC1 | {
"ESOL (logS)": -7.310116600000002,
"LogP": 3.0790000000000015,
"Molecular Weight": 348.44300000000015,
"QED": 0.9028308805776625
} | C18H21FN2O2S | ['[4*]C([8*])C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1', '[14*]c1cccs1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C([4*])C', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[4*]C([8*])C([4*])C', '[14*]c1cccs1', ['8', '14']]] |
CC(C)n1ccc(Cn2ccc(=O)c3sccc32)n1 | {
"ESOL (logS)": -5.2447192000000005,
"LogP": 2.888700000000001,
"Molecular Weight": 273.36100000000005,
"QED": 0.7358488527226204
} | C14H15N3OS | ['[8*]C(C)C', '[9*]n1ccc([14*])n1', '[8*]C[8*]', '[9*]n1ccc(=O)c2sccc21'] | [['[8*]C(C)C', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[9*]n1ccc(=O)c2sccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1ccc([14*])n1', ['8', '14']]] |
CCOC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -8.468365,
"LogP": 1.6986999999999999,
"Molecular Weight": 511.32000000000005,
"QED": 0.4111916142270485
} | C19H22IN5O4 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c([14*])ncnc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(I)c1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[4*]C[8*]', '[16*]c1cccc(I)c1', ['8', '16']], ['[9*]n1cnc2c([14*])ncnc2... |
CC(C)S(=O)(=O)Oc1c(-c2ccccc2)c(-c2ccccc2)n2ccc(C#N)cc12 | {
"ESOL (logS)": -9.107359800000005,
"LogP": 5.261980000000005,
"Molecular Weight": 416.5020000000001,
"QED": 0.4160259033802241
} | C24H20N2O3S | ['[3*]OS(=O)(=O)C(C)C', '[14*]c1c([16*])c([16*])c2cc(C#N)ccn12', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]OS(=O)(=O)C(C)C', '[14*]c1c([16*])c([16*])c2cc(C#N)ccn12', ['3', '16']], ['[14*]c1c([16*])c([16*])c2cc(C#N)ccn12', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1c([16*])c([16*])c2cc(C#N)ccn12', '[16*]c1ccccc1', ['16', '16']]] |
COc1cc(C)c(COC(=O)C2CCCN2)c(OC)c1 | {
"ESOL (logS)": -6.0145578,
"LogP": 1.80742,
"Molecular Weight": 279.33599999999996,
"QED": 0.8330290479530548
} | C15H21NO4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c(C)c1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[13*]C1CCCN1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(C)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(C)c1', ['3', '16']], ['[1*]C([6*])=O', '[13*]C1CCCN1', ['6', '13']], ['[4*]C[8*]', '[16*]c1cc([16*])c([16*])c(C)c1', ['8', '16']]] |
Cc1cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)n1C | {
"ESOL (logS)": -5.007796,
"LogP": 2.07934,
"Molecular Weight": 317.389,
"QED": 0.6851406301671178
} | C17H23N3O3 | ['[16*]c1cc(C)n(C)c1C', '[6*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCCC2)C1=O'] | [['[6*]C(=O)C[8*]', '[16*]c1cc(C)n(C)c1C', ['6', '16']], ['[6*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCCC2)C1=O', ['8', '10']]] |
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2)c2ccc(O)c(C(=O)O)c2)cc1 | {
"ESOL (logS)": -10.252105800000002,
"LogP": 3.252720000000001,
"Molecular Weight": 468.5310000000001,
"QED": 0.5244312041328207
} | C24H24N2O6S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc(O)c([16*])c1', '[6*]C(=O)O'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']... |
CCC(=O)N1CCCN(C(=O)NCC(C)Cn2nc(C)cc2C)CC1 | {
"ESOL (logS)": -6.504432000000001,
"LogP": 1.7899399999999996,
"Molecular Weight": 349.47900000000016,
"QED": 0.8809287216458662
} | C18H31N5O2 | ['[1*]C(=O)CC', '[5*]N1CCCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(C)C[8*]', '[9*]n1nc(C)cc1C'] | [['[1*]C(=O)CC', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']]] |
Cc1cccn2c(=O)nc(SCC(=O)N3CCCC3)nc12 | {
"ESOL (logS)": -4.2519496,
"LogP": 1.1124199999999997,
"Molecular Weight": 304.37500000000006,
"QED": 0.7947687565888067
} | C14H16N4O2S | ['[14*]c1nc(=O)n2cccc(C)c2n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(=O)n2cccc(C)c2n1', ['11', '14']]] |
C#CCC(CCC)OC[n+]1ccn(C)c1/C=N/O.[Cl-] | {
"ESOL (logS)": -5.385009000000002,
"LogP": -1.7091999999999967,
"Molecular Weight": 285.77500000000003,
"QED": 0.2132777127255725
} | C13H20ClN3O2 | ['[4*]C(CC#C)CCC', '[3*]OC[n+]1ccn(C)c1/C=N/O', '[Cl-]'] | [['[3*]OC[n+]1ccn(C)c1/C=N/O', '[4*]C(CC#C)CCC', ['3', '4']]] |
Cc1cccc(C)c1NC(=O)CNc1ccccc1Cl | {
"ESOL (logS)": -6.851110800000001,
"LogP": 4.0074400000000026,
"Molecular Weight": 288.778,
"QED": 0.89242129197618
} | C16H17ClN2O | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']]] |
N#C/C=C1/C(=O)Nc2ccc(OC(F)(F)F)cc21 | {
"ESOL (logS)": -3.4317317999999997,
"LogP": 2.44428,
"Molecular Weight": 254.16699999999994,
"QED": 0.6180623285189563
} | C11H5F3N2O2 | ['[7*]=CC#N', '[7*]=C1C(=O)Nc2ccc([16*])cc21', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[7*]=C1C(=O)Nc2ccc([16*])cc21', ['3', '16']], ['[7*]=CC#N', '[7*]=C1C(=O)Nc2ccc([16*])cc21', ['7', '7']]] |
Cc1nn(C)cc1CNC(=O)Nc1cccc2cnccc12 | {
"ESOL (logS)": -5.1321498000000005,
"LogP": 2.598420000000001,
"Molecular Weight": 295.34600000000006,
"QED": 0.7798626306330504
} | C16H17N5O | ['[16*]c1cn(C)nc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc2cnccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2cnccc12', ['5', '16']], ['[4*]C[8*]', '[16*]c1cn(C)nc1C', ['8', '16']]] |
c1ccc2c(c1)CCC2NCC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | {
"ESOL (logS)": -11.058945400000002,
"LogP": 4.670300000000004,
"Molecular Weight": 454.62200000000007,
"QED": 0.40616348384007517
} | C28H34N6 | ['[5*]NC1CCc2ccccc21', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[4*]CCC[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', '[9*]n1cnnc1'] | [['[4*]C[8*]', '[5*]NC1CCc2ccccc21', ['4', '5']], ['[4*]CCC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]CCC[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']], ['[9*]n1cnnc1', '[16*]c1ccc2[nH]cc([16*])c2c1', ['9', '16']]] |
COc1ccc(/C=C2\Oc3c(c(OC)c4ccoc4c3CN3CCOCC3)C2=O)cc1 | {
"ESOL (logS)": -8.146975800000003,
"LogP": 3.8984000000000023,
"Molecular Weight": 421.4490000000003,
"QED": 0.5788739782427882
} | C24H23NO6 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1Oc2c(c([16*])c3ccoc3c2[16*])C1=O', '[3*]OC', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[7*]=C1Oc2c(c([16*])c3ccoc3c2[16*])C1=O', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C1Oc2c(c([16*])c3ccoc3c2[16*])C1=O', ['7', '7']], ['[4*]C[8*]', '[7*]=C1Oc2c(c([16*])c3ccoc3c2[16*])C1=O', ['8', '16']]] |
O=C(Nc1cccnc1)N1CC(CCCc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)C1 | {
"ESOL (logS)": -11.157910600000003,
"LogP": 5.774300000000005,
"Molecular Weight": 456.4680000000001,
"QED": 0.4898742494507329
} | C24H23F3N4O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[5*]N1CC([15*])C1', '[8*]CCC[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[8*]CCC[8*]', '[5*]N1CC([15*])C1', ['8', '15']], ['[8*]CCC[8*]', '[16*]c... |
CC(C)(C)C(=O)N1CCN(Cc2ccc(F)c(F)c2)CC1 | {
"ESOL (logS)": -4.698151200000001,
"LogP": 2.655100000000001,
"Molecular Weight": 296.36100000000005,
"QED": 0.8374630199038245
} | C16H22F2N2O | ['[1*]C(=O)C(C)(C)C', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C(C)(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
CCOCCC1(Oc2ccc(Oc3ccc(-c4cnc(-c5ccccc5)o4)cc3)cc2)C(=O)NC(=O)NC1=O | {
"ESOL (logS)": -12.818697600000005,
"LogP": 4.7111000000000045,
"Molecular Weight": 527.5330000000002,
"QED": 0.22410875752418888
} | C29H25N3O7 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[8*]', '[15*]C1([15*])C(=O)NC(=O)NC1=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1cnc([14*])o1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1([15*])C(=O)NC(=O)NC1=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[15*]C1(... |
O=C(OCc1ccc(Cl)cc1)c1ccc(=O)[nH]c1 | {
"ESOL (logS)": -4.933555,
"LogP": 2.385299999999999,
"Molecular Weight": 263.68,
"QED": 0.8652341592944065
} | C13H10ClNO3 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(=O)[nH]c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1nnnn1-c1cc(NC(=O)Cc2ccc(F)c(F)c2)ccc1F | {
"ESOL (logS)": -6.1758686,
"LogP": 2.5692200000000005,
"Molecular Weight": 347.3,
"QED": 0.7872865427084926
} | C16H12F3N5O | ['[9*]n1nnnc1C', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']], ['[9*]n1nnnc1C', '[16*]c1ccc(F)c([16*])c1', ['9', '16']]] |
Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(O)c(Cl)c1 | {
"ESOL (logS)": -6.376771600000001,
"LogP": 3.030940000000001,
"Molecular Weight": 332.78700000000003,
"QED": 0.8048995583427103
} | C17H17ClN2O3 | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)c(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c(Cl)c1', ['6', '16']]] |
CC(=O)N1CCC(S(=O)(=O)c2ccc3c(c2)nc(CC(C)(C)C)n3CC2CC2)CC1 | {
"ESOL (logS)": -8.292217400000006,
"LogP": 3.8195000000000032,
"Molecular Weight": 431.6020000000004,
"QED": 0.7214462516603593
} | C23H33N3O3S | ['[1*]C(C)=O', '[5*]N1CCC(S(=O)(=O)c2ccc3c(c2)nc([14*])n3[9*])CC1', '[8*]CC(C)(C)C', '[8*]C[8*]', '[15*]C1CC1'] | [['[1*]C(C)=O', '[5*]N1CCC(S(=O)(=O)c2ccc3c(c2)nc([14*])n3[9*])CC1', ['1', '5']], ['[8*]C[8*]', '[5*]N1CCC(S(=O)(=O)c2ccc3c(c2)nc([14*])n3[9*])CC1', ['8', '9']], ['[8*]CC(C)(C)C', '[5*]N1CCC(S(=O)(=O)c2ccc3c(c2)nc([14*])n3[9*])CC1', ['8', '14']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
O[C@@H](c1ccccc1)C1CCN(CCc2ccccc2)CC1 | {
"ESOL (logS)": -7.488702200000002,
"LogP": 3.674700000000003,
"Molecular Weight": 295.42600000000004,
"QED": 0.9094220822115704
} | C20H25NO | ['[8*]C([8*])O', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[8*]C([8*])O', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)N(C(=O)c1cc(Br)cn1C)C1CCC1 | {
"ESOL (logS)": -5.793255400000001,
"LogP": 3.1907000000000014,
"Molecular Weight": 299.2120000000001,
"QED": 0.8411990755849423
} | C13H19BrN2O | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1cc(Br)cn1C', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc(Br)cn1C', ['6', '14']]] |
COC(=O)c1cc(S(=O)(=O)N(C)Cc2ccc(C#N)cc2)ccc1C | {
"ESOL (logS)": -6.9908178,
"LogP": 2.474,
"Molecular Weight": 358.41900000000004,
"QED": 0.7663782450392675
} | C18H18N2O4S | ['[3*]OC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
Cc1ccc(F)c(NC(=O)Cn2c(=O)cnc3ccccc32)c1 | {
"ESOL (logS)": -5.2242728000000005,
"LogP": 2.4827200000000005,
"Molecular Weight": 311.31600000000003,
"QED": 0.8080090501739764
} | C17H14FN3O2 | ['[16*]c1cc(C)ccc1F', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)cnc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1F', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)cnc2ccccc21', ['8', '9']]] |
CNC(=O)C1CCC(NC(=O)c2cnns2)CC1 | {
"ESOL (logS)": -3.6225213999999992,
"LogP": 0.5726999999999993,
"Molecular Weight": 268.34200000000004,
"QED": 0.8392639222452682
} | C11H16N4O2S | ['[5*]NC', '[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnns1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cnns1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CCC([15*])CC1', ['6', '15']]] |
Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NCc4nc5ccccc5[nH]4)c3)cc21 | {
"ESOL (logS)": -6.4652282,
"LogP": 2.7349000000000006,
"Molecular Weight": 398.42600000000004,
"QED": 0.43245864100597836
} | C22H18N6O2 | ['[16*]c1cnc2[nH]c(=O)n(C)c2c1', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[16*]c1cnc2[nH]c(=O)n(C)c2c1', '[16*]c1cccc([16*])c1', ['16', '16']]] |
CC(C)c1nc2c(n1C)CCN(CCCOc1ccc(C#N)cc1)C2 | {
"ESOL (logS)": -8.091120400000001,
"LogP": 3.2423800000000025,
"Molecular Weight": 338.45500000000004,
"QED": 0.758880192041013
} | C20H26N4O | ['[8*]C(C)C', '[5*]N1CCc2c(nc([14*])n2C)C1', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCc2c(nc([14*])n2C)C1', ['4', '5']], ['[8*]C(C)C', '[5*]N1CCc2c(nc([14*])n2C)C1', ['8', '14']]] |
O=C(NCc1nncn1C1CC1)Nc1nnc(CC2CCCC2)s1 | {
"ESOL (logS)": -7.427084600000001,
"LogP": 2.5189000000000004,
"Molecular Weight": 347.44800000000015,
"QED": 0.8365910127957853
} | C15H21N7OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cnnc1[14*]', '[15*]C1CC1', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C[8*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[15*]C1CCCC1', ['8', '15']... |
Cc1c(Cl)cccc1N=C(SCC(=O)N(C)C1CCCCC1)C(C#N)c1nc2ccccc2s1 | {
"ESOL (logS)": -11.538393200000005,
"LogP": 7.119800000000006,
"Molecular Weight": 511.1160000000003,
"QED": 0.26124361529085144
} | C26H27ClN4OS2 | ['[8*]C(C#N)C(=Nc1cccc(Cl)c1C)S[11*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[15*]C1CCCCC1', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[8*]C(C#N)C(=Nc1cccc(Cl)c1C)S[11*]', ['4', '11']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[8*]C(C#N)C(=Nc1cccc(Cl)c1C)S[11*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
Cc1cccc(Nc2ncnc(Nc3nccs3)c2[N+](=O)[O-])n1 | {
"ESOL (logS)": -6.766048600000001,
"LogP": 3.0319200000000004,
"Molecular Weight": 329.34500000000014,
"QED": 0.5412964711068516
} | C13H11N7O2S | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[14*]c1ncnc([14*])c1[N+](=O)[O-]', '[5*]N[5*]', '[14*]c1nccs1'] | [['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1[N+](=O)[O-]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1[N+](=O)[O-]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']]] |
CCc1cccc(C)c1NC(=O)N1CCCC(NS(C)(=O)=O)C1 | {
"ESOL (logS)": -5.8994978,
"LogP": 2.1029199999999997,
"Molecular Weight": 339.46100000000007,
"QED": 0.8816331320549015
} | C16H25N3O3S | ['[8*]CC', '[16*]c1cccc(C)c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[8*]CC', '[16*]c1cccc(C)c1[16*]', ['8', '16']]] |
CC1CN(C(=O)COC(=O)c2ccc(O)cc2)CC(C)O1 | {
"ESOL (logS)": -4.2290018,
"LogP": 1.1848,
"Molecular Weight": 293.319,
"QED": 0.8470520021998961
} | C15H19NO5 | ['[5*]N1CC(C)OC(C)C1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']]] |
Oc1cccc(-c2noc(Cc3ccccc3)n2)c1 | {
"ESOL (logS)": -5.204882600000001,
"LogP": 3.0330000000000013,
"Molecular Weight": 252.27300000000002,
"QED": 0.7779513384673883
} | C15H12N2O2 | ['[16*]c1cccc(O)c1', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1cccc(O)c1', ['14', '16']]] |
CCCCC/C=C/C/C=C/CCCCCCCC1=CC(=O)c2ccccc2C1=O | {
"ESOL (logS)": -17.419479600000003,
"LogP": 7.805500000000007,
"Molecular Weight": 392.583,
"QED": 0.23889876230027693
} | C27H36O2 | ['[7*]=CCCCCC', '[7*]=CCC=[7*]', '[7*]=CCCCCCCCC1=CC(=O)c2ccccc2C1=O'] | [['[7*]=CCCCCC', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCCCCCCCC1=CC(=O)c2ccccc2C1=O', ['7', '7']]] |
CCN(CC)c1ccc(/C=C2\Oc3cc(OC)ccc3C2=O)cc1 | {
"ESOL (logS)": -7.9003184000000015,
"LogP": 4.157600000000003,
"Molecular Weight": 323.39200000000005,
"QED": 0.7746621570886414
} | C20H21NO3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1Oc2cc([16*])ccc2C1=O', '[3*]OC'] | [['[3*]OC', '[7*]=C1Oc2cc([16*])ccc2C1=O', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C1Oc2cc([16*])ccc2C1=O', ['7', '7']]] |
O=C1CCN(c2ncnc3sc4c(c23)CCCC4)CCN1 | {
"ESOL (logS)": -3.253630600000001,
"LogP": 1.8964,
"Molecular Weight": 302.4030000000001,
"QED": 0.87386555942207
} | C15H18N4OS | ['[5*]N1CCNC(=O)CC1', '[14*]c1ncnc2sc3c(c12)CCCC3'] | [['[5*]N1CCNC(=O)CC1', '[14*]c1ncnc2sc3c(c12)CCCC3', ['5', '14']]] |
O=C(c1ccccc1)N1CCN(c2ccc3nncn3n2)CC1 | {
"ESOL (logS)": -3.5203600000000006,
"LogP": 1.0867,
"Molecular Weight": 308.3450000000001,
"QED": 0.7087205480007578
} | C16H16N6O | ['[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[14*]c1ccc2nncn2n1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc2nncn2n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1ccc(-n2nnnc2SCC(=O)NC(C)(C#N)C2CC2)cc1 | {
"ESOL (logS)": -7.0539726,
"LogP": 1.8712999999999997,
"Molecular Weight": 342.42800000000017,
"QED": 0.8051357818819771
} | C16H18N6OS | ['[16*]c1ccc(C)cc1', '[9*]n1nnnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])(C)C#N', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)C#N', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])(C)C#N', '[15*]C1CC1', ['8', '15']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc(C)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
Cl.NS(=O)(=O)c1ccc(Nc2ncc3cccc(OC4CCNCC4)c3n2)cc1 | {
"ESOL (logS)": -7.204051400000002,
"LogP": 2.5734000000000004,
"Molecular Weight": 435.9370000000003,
"QED": 0.5629450035531842
} | C19H22ClN5O3S | ['Cl', '[16*]c1ccc(S(N)(=O)=O)cc1', '[5*]N[5*]', '[14*]c1ncc2cccc([16*])c2n1', '[3*]O[3*]', '[15*]C1CCNCC1'] | [['[3*]O[3*]', '[15*]C1CCNCC1', ['3', '15']], ['[3*]O[3*]', '[14*]c1ncc2cccc([16*])c2n1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc2cccc([16*])c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']]] |
COCCN(CC(F)F)C(=O)NCc1ccncc1 | {
"ESOL (logS)": -7.3983156,
"LogP": 1.5047000000000001,
"Molecular Weight": 273.283,
"QED": 0.8188842927144213
} | C12H17F2N3O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC(F)F', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -8.5595344,
"LogP": 3.020500000000001,
"Molecular Weight": 468.48700000000014,
"QED": 0.593154014020015
} | C23H20N2O7S | ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[16*]c1ccc2c(c1)OCCO2', '[12*]S(=O)(=O)c1ccccc1', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']]] |
O=C(NCCc1cc2ccccc2[nH]1)c1ccc(OCC(F)F)nc1 | {
"ESOL (logS)": -8.834122800000001,
"LogP": 3.1793000000000013,
"Molecular Weight": 345.34900000000005,
"QED": 0.6910806030723138
} | C18H17F2N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cc2ccccc2[nH]1', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1cc2ccccc2[nH]1', ['8', '14']]] |
COc1ccc(/C=N\NC(=O)Nc2nnc(COc3ccc4ccccc4c3)o2)cc1 | {
"ESOL (logS)": -9.512615000000002,
"LogP": 3.966000000000002,
"Molecular Weight": 417.4250000000001,
"QED": 0.34773922734521984
} | C22H19N5O4 | ['[3*]OC', '[1*]C(=O)N/N=C\\c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1'] | [['[1*]C(=O)N/N=C\\c1ccc([16*])cc1', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[1*]C(=O)N/N=C\\c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']]] |
CCOc1ccc(-c2cc(C(=O)N3CCSCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 | {
"ESOL (logS)": -8.429942400000002,
"LogP": 2.774400000000001,
"Molecular Weight": 472.59200000000016,
"QED": 0.5911358846761621
} | C22H24N4O4S2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1nc([14*])cc1[14*]', '[1*]C([6*])=O', '[5*]N1CCSCC1', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCSCC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['9', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc([16*])cc1', [... |
Cc1ccc(CNC(=O)c2ccc(F)cc2Cl)s1 | {
"ESOL (logS)": -6.002063600000001,
"LogP": 3.779020000000002,
"Molecular Weight": 283.755,
"QED": 0.9124705909560168
} | C13H11ClFNOS | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1Cl', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1CO | {
"ESOL (logS)": -0.7856718,
"LogP": -3.359599999999999,
"Molecular Weight": 274.229,
"QED": 0.3867473438997457
} | C10H14N2O7 | ['[9*]n1cc([16*])c(=O)[nH]c1=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@H]1O', '[8*]CO', '[8*]CO'] | [['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@H]1O', ['8', '13']], ['[8*]CO', '[9*]n1cc([16*])c(=O)[nH]c1=O', ['8', '16']], ['[9*]n1cc([16*])c(=O)[nH]c1=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@H]1O', ['9', '13']]] |
NC1CCCN(S(=O)(=O)/C=C/c2cccc(Cl)c2)C1 | {
"ESOL (logS)": -4.9610962,
"LogP": 2.0635999999999997,
"Molecular Weight": 300.81100000000004,
"QED": 0.9291817269689434
} | C13H17ClN2O2S | ['[5*]N1CCCC(N)C1', '[12*]S(=O)(=O)/C=C/c1cccc(Cl)c1'] | [['[5*]N1CCCC(N)C1', '[12*]S(=O)(=O)/C=C/c1cccc(Cl)c1', ['5', '12']]] |
COc1cc(NC(=O)C2CCN(c3nc4ccccc4nc3C(F)(F)F)CC2)cc(OC)c1 | {
"ESOL (logS)": -8.780994200000004,
"LogP": 4.520900000000004,
"Molecular Weight": 460.4560000000002,
"QED": 0.603460268529587
} | C23H23F3N4O3 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1nc2ccccc2nc1[14*]', '[8*]C(F)(F)F', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[14*]c1nc2ccccc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1... |
CC(C)=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O | {
"ESOL (logS)": -4.655305800000001,
"LogP": 2.1204000000000005,
"Molecular Weight": 288.29900000000004,
"QED": 0.5847074834650013
} | C16H16O5 | ['[7*]=C(C)C', '[7*]=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O'] | [['[7*]=C(C)C', '[7*]=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O', ['7', '7']]] |
Cc1ccnc(NC(=O)c2cc3ccccn3n2)c1 | {
"ESOL (logS)": -3.9968300000000005,
"LogP": 2.29002,
"Molecular Weight": 252.27700000000004,
"QED": 0.760857348171354
} | C14H12N4O | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccn2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc2ccccn2n1', ['6', '14']]] |
CN(C/C=C/C1CCCCC1)Cc1coc2ccccc12 | {
"ESOL (logS)": -8.315866000000003,
"LogP": 5.001100000000005,
"Molecular Weight": 283.41499999999996,
"QED": 0.7178242081888083
} | C19H25NO | ['[5*]N([5*])C', '[4*]CC=[7*]', '[7*]=CC1CCCCC1', '[4*]C[8*]', '[16*]c1coc2ccccc12'] | [['[4*]CC=[7*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC=[7*]', '[7*]=CC1CCCCC1', ['7', '7']], ['[4*]C[8*]', '[16*]c1coc2ccccc12', ['8', '16']]] |
CC(C)OCCCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1 | {
"ESOL (logS)": -10.866780200000003,
"LogP": 3.5987000000000027,
"Molecular Weight": 402.5160000000002,
"QED": 0.6491036602585658
} | C21H26N2O4S | ['[4*]C(C)C', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)CSC1[13*]', '[8*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[10*]N1C(=O)CSC1[13*]', ['8', '10']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']]... |
Cc1ccc(-n2nccn2)c(C(=O)N2CCCOC2Cn2ccc(-c3ccc(F)cn3)n2)c1 | {
"ESOL (logS)": -7.589474400000002,
"LogP": 2.862120000000001,
"Molecular Weight": 447.4740000000001,
"QED": 0.46733074960837834
} | C23H22FN7O2 | ['[16*]c1ccc(C)cc1[16*]', '[9*]n1nccn1', '[1*]C([6*])=O', '[5*]N1CCCOC1[13*]', '[8*]C[8*]', '[9*]n1ccc([14*])n1', '[14*]c1ccc(F)cn1'] | [['[1*]C([6*])=O', '[5*]N1CCCOC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCOC1[13*]', ['8', '13']], ['[9*]n1nccn1', '[16*]c1ccc(C)cc1[16*]', ['9', '16']], ['[9*]n1ccc([14*])n1', '[14*]c1ccc(F)cn1', ['14', '14']]] |
COc1cc(-c2nc(-c3ccco3)cs2)ccc1N | {
"ESOL (logS)": -5.658806800000002,
"LogP": 3.6609000000000025,
"Molecular Weight": 272.32900000000006,
"QED": 0.7390181398516427
} | C14H12N2O2S | ['[3*]OC', '[16*]c1ccc(N)c([16*])c1', '[14*]c1csc([14*])n1', '[14*]c1ccco1'] | [['[3*]OC', '[16*]c1ccc(N)c([16*])c1', ['3', '16']], ['[14*]c1csc([14*])n1', '[14*]c1ccco1', ['14', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(N)c([16*])c1', ['14', '16']]] |
CC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]CCc1ccc(Cl)cc1)C2 | {
"ESOL (logS)": -8.922122000000002,
"LogP": 2.3283000000000005,
"Molecular Weight": 446.0150000000002,
"QED": 0.7109623373843569
} | C24H34ClN4O2+ | ['[8*]CC(C)C', '[9*]n1nc([14*])c2c1CC[C@@H]([15*])C2', '[1*]C([6*])=O', '[5*]N1CCOCC1', '[5*][NH2+][5*]', '[4*]CC[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*]CC[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[9*]n1nc([14*])c2c1CC[C@@H]([15*])C2', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2c1CC[C@@H]([15*])C2', ['6', '14']], ['[8*]CC(C)C', '[9*]n1nc([14*])c2c1CC[C@@H]([15*])C2', ['8', '9']], ['[4*]CC[8*]'... |
Cc1nc2ccc(NC(=O)NCC(C)N3CCOCC3)cc2s1 | {
"ESOL (logS)": -5.9531186,
"LogP": 2.4469200000000004,
"Molecular Weight": 334.44500000000005,
"QED": 0.9012149655759377
} | C16H22N4O2S | ['[16*]c1ccc2nc(C)sc2c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([4*])C', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2nc(C)sc2c1', ['5', '16']]] |
O=C(NCc1ccc(OC(F)(F)F)cc1)c1ccc2[nH]ccc2n1 | {
"ESOL (logS)": -6.685412000000001,
"LogP": 3.3915000000000015,
"Molecular Weight": 335.285,
"QED": 0.7679060924710427
} | C16H12F3N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F', '[14*]c1ccc2[nH]ccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2[nH]ccc2n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1nc2cc(N(CC(C)C)C3CC3)c(N)cc2s1 | {
"ESOL (logS)": -6.578993800000001,
"LogP": 3.811720000000002,
"Molecular Weight": 275.42099999999994,
"QED": 0.8627005876376513
} | C15H21N3S | ['[16*]c1cc2nc(C)sc2cc1N', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[15*]C1CC1'] | [['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cc2nc(C)sc2cc1N', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']]] |
Cc1cnn(CCNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1 | {
"ESOL (logS)": -6.8612502,
"LogP": 1.2968199999999992,
"Molecular Weight": 348.4280000000001,
"QED": 0.852630504867117
} | C16H20N4O3S | ['[9*]n1cc(C)cn1', '[4*]CC[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[10*]N1CCCC1=O'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]CC[8*]', '[9*]n1cc(C)cn1', ['8', '9']], ['[10*]N1CCCC1=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['10', '16']]] |
CCc1ccccc1NC(=O)CSc1nc(N)c(C#N)cc1C#N | {
"ESOL (logS)": -6.8051564,
"LogP": 2.70036,
"Molecular Weight": 337.4080000000001,
"QED": 0.8104229799176182
} | C17H15N5OS | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(N)c(C#N)cc1C#N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(N)c(C#N)cc1C#N', ['11', '14']]] |
Cc1cccc(C)c1OC(C)c1nc(N)nc(C)c1C(N)=O | {
"ESOL (logS)": -5.600709200000001,
"LogP": 2.22296,
"Molecular Weight": 300.3620000000001,
"QED": 0.9005434427343029
} | C16H20N4O2 | ['[16*]c1c(C)cccc1C', '[3*]O[3*]', '[4*]C([8*])C', '[14*]c1nc(N)nc(C)c1[16*]', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C)cccc1C', ['3', '16']], ['[6*]C(N)=O', '[14*]c1nc(N)nc(C)c1[16*]', ['6', '16']], ['[4*]C([8*])C', '[14*]c1nc(N)nc(C)c1[16*]', ['8', '14']]] |
C[C@H](Nc1c[nH+]ccc1N(C)C)c1ccoc1 | {
"ESOL (logS)": -5.445967400000001,
"LogP": 2.3328000000000007,
"Molecular Weight": 232.30699999999996,
"QED": 0.8793992111899689
} | C13H18N3O+ | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[16*]c1cc[nH+]cc1[16*]', '[5*]N(C)C', '[16*]c1ccoc1'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc[nH+]cc1[16*]', ['5', '16']], ['[5*]N(C)C', '[16*]c1cc[nH+]cc1[16*]', ['5', '16']], ['[4*][C@H]([8*])C', '[16*]c1ccoc1', ['8', '16']]] |
CCCSC/C([O-])=N/c1nc(-c2ccc(OC)cc2)n[nH]1 | {
"ESOL (logS)": -7.720068599999999,
"LogP": 2.0138,
"Molecular Weight": 305.383,
"QED": 0.48023227324239903
} | C14H17N4O2S- | ['[4*]CCC', '[11*]S[11*]', '[4*]C/C([O-])=N/c1nc([14*])n[nH]1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC', '[11*]S[11*]', ['4', '11']], ['[4*]C/C([O-])=N/c1nc([14*])n[nH]1', '[11*]S[11*]', ['4', '11']], ['[4*]C/C([O-])=N/c1nc([14*])n[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Nc1nccc(N2CCCC(Cn3cc(-c4ccsc4)nn3)C2)n1 | {
"ESOL (logS)": -5.769054800000001,
"LogP": 2.2954000000000008,
"Molecular Weight": 341.4440000000001,
"QED": 0.7834943565986414
} | C16H19N7S | ['[14*]c1ccnc(N)n1', '[5*]N1CCCC([15*])C1', '[8*]C[8*]', '[9*]n1cc([14*])nn1', '[16*]c1ccsc1'] | [['[5*]N1CCCC([15*])C1', '[14*]c1ccnc(N)n1', ['5', '14']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[9*]n1cc([14*])nn1', '[16*]c1ccsc1', ['14', '16']]] |
COc1cccc(OCC(=O)N2CCC(Oc3nc4c(Cl)cccc4s3)CC2)c1 | {
"ESOL (logS)": -9.344632800000003,
"LogP": 4.407100000000004,
"Molecular Weight": 432.92900000000014,
"QED": 0.5771074604864075
} | C21H21ClN2O4S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[14*]c1nc2c(Cl)cccc2s1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2c(Cl)cccc2s1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']]] |
O=C(CC1C(=O)NCCN1Cc1cccc(F)c1)NCc1ncc[nH]1 | {
"ESOL (logS)": -6.3094345999999994,
"LogP": 0.5556999999999991,
"Molecular Weight": 345.37800000000004,
"QED": 0.713414486590652
} | C17H20FN5O2 | ['[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncc[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1ncc[nH]1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CCS(=O)(=O)N(C)C(C#N)c1ccc(OC)cc1OC | {
"ESOL (logS)": -6.7763442000000005,
"LogP": 1.5499800000000001,
"Molecular Weight": 298.3640000000001,
"QED": 0.7957686273917356
} | C13H18N2O4S | ['[12*]S(=O)(=O)CC', '[5*]N([5*])C', '[4*]C([8*])C#N', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C([8*])C#N', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)CC', ['5', '12']], ['[4*]C([8*])C#N', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CCCCN(C)C(=O)c1cn(CCC)c2cccc(N)c2c1=O | {
"ESOL (logS)": -7.7110394,
"LogP": 2.8658,
"Molecular Weight": 315.4170000000001,
"QED": 0.833440362908416
} | C18H25N3O2 | ['[4*]CCCC', '[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', '[8*]CCC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', ['6', '16']], ['[8*]CCC', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', ['8', '9']]] |
CC(=O)N(C)c1nc(/C=C2\Cc3cc(C)ccc3C2=O)cs1 | {
"ESOL (logS)": -5.044513400000001,
"LogP": 3.2566200000000025,
"Molecular Weight": 312.394,
"QED": 0.7998332754603575
} | C17H16N2O2S | ['[1*]C(C)=O', '[5*]N([5*])C', '[7*]=Cc1csc([14*])n1', '[7*]=C1Cc2cc(C)ccc2C1=O'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[7*]=Cc1csc([14*])n1', ['5', '14']], ['[7*]=Cc1csc([14*])n1', '[7*]=C1Cc2cc(C)ccc2C1=O', ['7', '7']]] |
COC(=O)C1CSC(C(=O)OC)N1C(=O)Nc1ccccc1 | {
"ESOL (logS)": -4.4330596,
"LogP": 1.3079999999999996,
"Molecular Weight": 324.35800000000006,
"QED": 0.8439313443836861
} | C14H16N2O5S | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1C([13*])CSC1[13*]', '[1*]C([6*])=O', '[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1C([13*])CSC1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1C([13*])CSC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[5*]N1C([13*... |
CCOC(=O)c1c(C)oc2cc(OCc3ccccc3)c(OCc3cccc(S(=O)(=O)[O-])c3)cc12.[Na+] | {
"ESOL (logS)": -10.436750400000001,
"LogP": 1.9840199999999995,
"Molecular Weight": 518.5190000000002,
"QED": 0.18774993937314896
} | C26H23NaO8S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc2oc(C)c([16*])c2cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(S(=O)(=O)[O-])c1', '[Na+]'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2oc(C)c([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2oc(C)c([16*])c2cc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc... |
COc1cccc(C(=O)NC[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@H]32)c1 | {
"ESOL (logS)": -9.886682800000006,
"LogP": 6.258900000000007,
"Molecular Weight": 419.60900000000015,
"QED": 0.6211174089886345
} | C28H37NO2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*][C@]1(C)CCC[C@]2(C)c3ccc([16*])cc3CC[C@@H]12', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[15*][C@]1(C)CCC[C@]2(C)c3ccc([16*])cc3CC[C@@H]12', ['8', '15']], ['[8*]C(C)C', '[15*][C@]1(C)CCC[C@]2(C)c3ccc([16*... |
CC(=O)c1ccc(C#CCNC(=O)c2ccc(C)cc2)cc1 | {
"ESOL (logS)": -5.545215600000001,
"LogP": 2.9791200000000018,
"Molecular Weight": 291.34999999999997,
"QED": 0.6977961343954481
} | C19H17NO2 | ['[6*]C(C)=O', '[4*]CC#Cc1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#Cc1ccc([16*])cc1', '[5*]N[5*]', ['4', '5']], ['[6*]C(C)=O', '[4*]CC#Cc1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
N#CC(C(=O)c1ccc2ccccc2n1)c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -5.935201800000001,
"LogP": 3.601180000000002,
"Molecular Weight": 312.332,
"QED": 0.5858688613026668
} | C19H12N4O | ['[6*]C(=O)C([8*])C#N', '[14*]c1ccc2ccccc2n1', '[14*]c1nc2ccccc2[nH]1'] | [['[6*]C(=O)C([8*])C#N', '[14*]c1ccc2ccccc2n1', ['6', '14']], ['[6*]C(=O)C([8*])C#N', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
CC(=O)N1CCC2(CC1)N=C(C)C(c1ccccc1)=N2 | {
"ESOL (logS)": -3.493901600000001,
"LogP": 2.288800000000001,
"Molecular Weight": 269.348,
"QED": 0.7711628520222132
} | C16H19N3O | ['[1*]C(C)=O', '[5*]N1CCC2(CC1)N=C(C)C(c1ccccc1)=N2'] | [['[1*]C(C)=O', '[5*]N1CCC2(CC1)N=C(C)C(c1ccccc1)=N2', ['1', '5']]] |
CCN1CC(C(=O)N(CC)CCc2ccccc2)CC1=O | {
"ESOL (logS)": -7.1620042,
"LogP": 1.9459999999999997,
"Molecular Weight": 288.3910000000001,
"QED": 0.8024920020023096
} | C17H24N2O2 | ['[8*]CC', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(c1ccccc1)N1CCN(CC(F)F)CC1 | {
"ESOL (logS)": -4.581520999999999,
"LogP": 1.7095,
"Molecular Weight": 254.27999999999992,
"QED": 0.8195148909420193
} | C13H16F2N2O | ['[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC(F)F', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CCC/C=C/C1SC(=S)NC1=O | {
"ESOL (logS)": -4.215455199999999,
"LogP": 1.8591999999999997,
"Molecular Weight": 201.316,
"QED": 0.5579915818753048
} | C8H11NOS2 | ['[7*]=CCCC', '[7*]=CC1SC(=S)NC1=O'] | [['[7*]=CCCC', '[7*]=CC1SC(=S)NC1=O', ['7', '7']]] |
CC(OCC1CC1)C(=O)N1CCCN(Cc2nccn2C(C)C)CC1 | {
"ESOL (logS)": -8.3080862,
"LogP": 2.3133999999999997,
"Molecular Weight": 348.4910000000001,
"QED": 0.758716300493203
} | C19H32N4O2 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[5*]N1CCCN([5*])CC1', '[4*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C(C)C'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[8*]C(C)C', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[4*]C[8*]', '[15*]C1CC1', ... |
COc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccc(Cl)c(OC(F)(F)F)c3)nc(CO)c12 | {
"ESOL (logS)": -8.923739400000002,
"LogP": 3.8935000000000026,
"Molecular Weight": 459.8120000000002,
"QED": 0.44344088617058885
} | C18H17ClF3N5O4 | ['[3*]OC', '[14*]c1cc2[nH]nc([14*])c2c([14*])n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1ccc(Cl)c([16*])c1', '[3*]OC(F)(F)F', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc2[nH]nc([14*])c2c([14*])n1', ['3', '14']], ['[3*]OC(F)(F)F', '[16*]c1ccc(Cl)c([16*])c1', ['3', '16']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2[nH]nc([14*])c2c([14*])n1', ['5', ... |
CCN(CCc1c[nH]cn1)C(C)CCc1ccc(O)cc1 | {
"ESOL (logS)": -9.102553400000001,
"LogP": 3.0010000000000012,
"Molecular Weight": 287.407,
"QED": 0.7844879177476243
} | C17H25N3O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[14*]c1c[nH]cn1', '[4*]C(C)CC[8*]', '[16*]c1ccc(O)cc1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1c[nH]cn1', ['8', '14']], ['[4*]C(C)CC[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CC(NCc1ccc2c(c1)OCCO2)C(O)c1ccccc1 | {
"ESOL (logS)": -6.681879,
"LogP": 2.669500000000001,
"Molecular Weight": 299.36999999999995,
"QED": 0.8910181118802165
} | C18H21NO3 | ['[4*]C(C)C([8*])O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', '[16*]c1ccccc1'] | [['[4*]C(C)C([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']], ['[4*]C(C)C([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ncccc4F)o3)CC2)c1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -7.531308800000003,
"LogP": 4.325300000000004,
"Molecular Weight": 517.4790000000002,
"QED": 0.3956141884713542
} | C26H23F4N3O4 | ['[8*]CN', '[16*]c1cccc([16*])c1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1ccc(C#Cc2ncccc2F)o1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C#Cc2ncccc2F)o1', ['6', '14']], ['[8*]CN', '[16*]c1cccc([16*])c1', ['8', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1cccc([16*])c1', ['15', '16']]] |
CCOc1ccccc1C(=O)N1CC[C@H](C)Sc2ccccc21 | {
"ESOL (logS)": -6.800515800000002,
"LogP": 4.616400000000004,
"Molecular Weight": 327.449,
"QED": 0.8238562822458962
} | C19H21NO2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CC[C@H](C)Sc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CC[C@H](C)Sc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1c(C)noc1C | {
"ESOL (logS)": -8.021641800000001,
"LogP": 1.7575399999999999,
"Molecular Weight": 369.4180000000002,
"QED": 0.8027464459785978
} | C16H20FN3O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[12*]S(=O)(=O)c1c(C)noc1C'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1c(C)noc1C', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(CCc2ccccc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 | {
"ESOL (logS)": -13.617456800000001,
"LogP": 2.4522000000000013,
"Molecular Weight": 657.8340000000003,
"QED": 0.28994145410651817
} | C33H47N5O7S | ['[15*]C1([15*])C[C@H]1C=C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1C[C@@H]([13*])N([5*])C1', '[4*]CC[8*]', '[16*]c1ccccc1', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[15*]C1CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)C1CC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N1C[C@@H]([13*])N([5*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[15*]C1([15*])C[C... |
O=c1c2ccccc2nnn1C[C@H](O)COC(c1ccc(F)cc1)c1ccc(F)cc1 | {
"ESOL (logS)": -9.2223818,
"LogP": 3.2368000000000015,
"Molecular Weight": 423.41900000000004,
"QED": 0.4939326691237151
} | C23H19F2N3O3 | ['[9*]n1nnc2ccccc2c1=O', '[4*]C[C@@H](O)C[8*]', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]C[C@@H](O)C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[4*]C[C@@H](O)C[8*]', '[9*]n1nnc2ccccc2c1=O', ['8', '9']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3nncs3)cc2)CC(C)O1 | {
"ESOL (logS)": -5.6439244,
"LogP": 1.5883,
"Molecular Weight": 382.4670000000001,
"QED": 0.8615834493145406
} | C15H18N4O4S2 | ['[5*]N1CC(C)OC(C)C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nncs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CC(C)OC(C)C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
CC(C)CC[C@]1(C)CN(C2CCCCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O | {
"ESOL (logS)": -10.307046800000002,
"LogP": 4.000300000000002,
"Molecular Weight": 552.7190000000002,
"QED": 0.4634599495862887
} | C25H36N4O6S2 | ['[8*]CCC(C)C', '[10*]N1C[C@]([15*])(C)C(O)=C(C2=NS(=O)(=O)c3cc([16*])ccc3N2)C1=O', '[15*]C1CCCCC1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[10*]N1C[C@]([15*])(C)C(O)=C(C2=NS(=O)(=O)c3cc([16*])ccc3N2)C1=O', ['5', '16']], ['[8*]CCC(C)C', '[10*]N1C[C@]([15*])(C)C(O)=C(C2=NS(=O)(=O)c3cc([16*])ccc3N2)C1=O', ['8', '15']], ['[10*]N1C[C@]([15*])(C)C(O)=C(C2=NS(=O)(=O)c3cc([16*])ccc3N2)C1=O', '[15*]C1C... |
Clc1cccc(-c2cc(-c3ccc(Cl)o3)c3oc4ccccc4c3n2)c1 | {
"ESOL (logS)": -8.024750000000001,
"LogP": 7.214800000000002,
"Molecular Weight": 380.2300000000001,
"QED": 0.3246624156467076
} | C21H11Cl2NO2 | ['[16*]c1cccc(Cl)c1', '[14*]c1cc([16*])c2oc3ccccc3c2n1', '[14*]c1ccc(Cl)o1'] | [['[14*]c1cc([16*])c2oc3ccccc3c2n1', '[16*]c1cccc(Cl)c1', ['14', '16']], ['[14*]c1ccc(Cl)o1', '[14*]c1cc([16*])c2oc3ccccc3c2n1', ['14', '16']]] |
O=C(CSc1ccc2c(c1)OCCCO2)Nc1ccc(F)cc1 | {
"ESOL (logS)": -6.879194800000001,
"LogP": 3.717800000000002,
"Molecular Weight": 333.38399999999996,
"QED": 0.866530351104015
} | C17H16FNO3S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc2c(c1)OCCCO2', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccc2c(c1)OCCCO2', ['11', '16']]] |
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