smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 | {
"ESOL (logS)": -10.130417600000005,
"LogP": 0.7796000000000047,
"Molecular Weight": 913.1080000000004,
"QED": 0.09157269239123503
} | C47H76O17 | ['[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[1*]C([6*])=O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[3*]O[3*]', '[13*][C@H]1OC[C@H](O)[C@H]([15*])[C@H]1O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]... | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1OC[C@H](O)[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]... |
CCOCC(=O)NC1CCCN(c2cc(N3CCCC3)ncn2)C1 | {
"ESOL (logS)": -6.6402322,
"LogP": 1.1982999999999995,
"Molecular Weight": 333.4360000000001,
"QED": 0.8434094871223019
} | C17H27N5O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[5*]N1CCCC([15*])C1', '[14*]c1cc([14*])ncn1', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N1CCCC([15*])C1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N1CCCC1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']]] |
COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc4c(ccn4C)c3)C2)c1OC | {
"ESOL (logS)": -9.316727800000002,
"LogP": 2.912600000000001,
"Molecular Weight": 471.57900000000024,
"QED": 0.5723601074938519
} | C24H29N3O5S | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1ccc2c(ccn2C)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1ccc2c(ccn2C)c1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ... |
CC(=O)OC(CC(=O)C(C)(C)C)C(Cl)(Cl)Cl | {
"ESOL (logS)": -5.732401200000002,
"LogP": 3.2936000000000023,
"Molecular Weight": 289.586,
"QED": 0.5912912196262722
} | C10H15Cl3O3 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C(CC(=O)C(C)(C)C)C(Cl)(Cl)Cl'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(CC(=O)C(C)(C)C)C(Cl)(Cl)Cl', ['3', '4']]] |
COc1ccccc1CNC(=O)C1CC2Cn3c(nc4ccccc43)C2N1C | {
"ESOL (logS)": -6.461921000000001,
"LogP": 2.736300000000001,
"Molecular Weight": 376.46000000000004,
"QED": 0.7606919446342557
} | C22H24N4O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CC2Cn3c(nc4ccccc43)C2N1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CC2Cn3c(nc4ccccc43)C2N1C', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CSCC[C@H](NC(=O)c1ccc(CN(Cc2cc(F)cc(F)c2)Cc2cncs2)cc1-c1ccccc1C)C(=O)O | {
"ESOL (logS)": -16.742758000000006,
"LogP": 6.535220000000007,
"Molecular Weight": 595.7370000000002,
"QED": 0.18283723149223682
} | C31H31F2N3O3S2 | ['[11*]SC', '[4*]CC[C@H]([4*])C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cc(F)cc(F)c1', '[4*]C[8*]', '[14*]c1cncs1', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[C@H]([4*])C(=O)O', '[11*]SC', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccc(... |
Cc1noc(C)c1CN(C)C(=O)CCOc1ccc(Cl)cc1 | {
"ESOL (logS)": -8.141884600000001,
"LogP": 3.372340000000002,
"Molecular Weight": 322.79200000000003,
"QED": 0.8178595939095262
} | C16H19ClN2O3 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CC[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
COc1cc(OC)nc(OCCn2cc(NC(=O)c3ncoc3-c3cccc(N(C)C)c3)cn2)n1 | {
"ESOL (logS)": -11.148719400000003,
"LogP": 2.7426000000000013,
"Molecular Weight": 479.4970000000002,
"QED": 0.3622781817169399
} | C23H25N7O5 | ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', '[3*]OC', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncoc1[14*]', '[16*]c1cccc([16*])c1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[5*]N(C)C',... |
C/C(=C\C#N)CCC/C(C)=C/CCC1(C)OCCO1 | {
"ESOL (logS)": -9.048092600000002,
"LogP": 4.116080000000004,
"Molecular Weight": 263.381,
"QED": 0.5123728255792304
} | C16H25NO2 | ['[7*]=C(C)CCCC(=[7*])C', '[7*]=CC#N', '[7*]=CCC[8*]', '[13*]C1(C)OCCO1'] | [['[7*]=C(C)CCCC(=[7*])C', '[7*]=CC#N', ['7', '7']], ['[7*]=C(C)CCCC(=[7*])C', '[7*]=CCC[8*]', ['7', '7']], ['[7*]=CCC[8*]', '[13*]C1(C)OCCO1', ['8', '13']]] |
CCOC(=O)c1c(NC(=O)COc2ccc(F)cc2)sc(C)c1C | {
"ESOL (logS)": -8.392565000000001,
"LogP": 3.698240000000003,
"Molecular Weight": 351.39900000000006,
"QED": 0.8062003979832386
} | C17H18FNO4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc(C)c(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1sc(C)c(C)c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc(C)c(C)c1[16*]', ... |
CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(OC)c2)c1F | {
"ESOL (logS)": -13.890818600000001,
"LogP": 3.348900000000002,
"Molecular Weight": 459.5180000000002,
"QED": 0.13999161772725952
} | C24H30FN3O5 | ['[1*]C(=O)[C@H](CCCCC)CN(O)C=O', '[5*]NCN[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C(=O)[C@H](CCCCC)CN(O)C=O', '[5*]NCN[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NCN[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']], ['[16*]c1cccc([16*])c1F', '[16*]c1cccc([16*])c1', ['16', '16']]] |
CCN1CCc2ncnc(Oc3ccc(Cl)c4cccnc34)c2C1 | {
"ESOL (logS)": -6.267601800000001,
"LogP": 3.8485000000000023,
"Molecular Weight": 340.8140000000001,
"QED": 0.7245271317808128
} | C18H17ClN4O | ['[4*]CC', '[5*]N1CCc2ncnc([14*])c2C1', '[3*]O[3*]', '[16*]c1ccc(Cl)c2cccnc12'] | [['[3*]O[3*]', '[5*]N1CCc2ncnc([14*])c2C1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c2cccnc12', ['3', '16']], ['[4*]CC', '[5*]N1CCc2ncnc([14*])c2C1', ['4', '5']]] |
Cn1cnc2c1c(=O)n(CC(=O)NCc1ccccc1C[NH+](C)C)c(=O)n2C | {
"ESOL (logS)": -5.064375600000003,
"LogP": -1.6053999999999968,
"Molecular Weight": 385.44800000000015,
"QED": 0.534054229425157
} | C19H25N6O3+ | ['[9*]n1c(=O)c2c(ncn2C)n(C)c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*][NH+](C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+](C)C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2c(ncn2C)n(C)c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1cn2nc(N(C)CCc3ccc(F)cc3)sc2n1 | {
"ESOL (logS)": -6.108124000000001,
"LogP": 2.9172200000000013,
"Molecular Weight": 290.367,
"QED": 0.7405489674066323
} | C14H15FN4S | ['[14*]c1nn2cc(C)nc2s1', '[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccc(F)cc1'] | [['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nn2cc(C)nc2s1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1cccc(C)c1NCc1nnc(SCC#N)n1-c1ccccc1 | {
"ESOL (logS)": -8.575180200000002,
"LogP": 4.111920000000003,
"Molecular Weight": 349.463,
"QED": 0.6783878563659854
} | C19H19N5S | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]CC#N', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC#N', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[4*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
CCSc1nnc2nc3c(c(O)n12)C1(CCCC1)Cc1ccccc1-3 | {
"ESOL (logS)": -5.5486546000000025,
"LogP": 3.9768000000000026,
"Molecular Weight": 352.46300000000014,
"QED": 0.7069868919341165
} | C19H20N4OS | ['[4*]CC', '[11*]S[11*]', '[14*]c1nnc2nc3c(c(O)n12)C1(CCCC1)Cc1ccccc1-3'] | [['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc2nc3c(c(O)n12)C1(CCCC1)Cc1ccccc1-3', ['11', '14']]] |
CCCCCCC[C@H]1O[C@@H]1C(OC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NC(C)(C)C | {
"ESOL (logS)": -12.417926000000005,
"LogP": 4.340300000000004,
"Molecular Weight": 468.6350000000003,
"QED": 0.2909571884074515
} | C25H44N2O6 | ['[8*]CCCCCCC', '[13*][C@H]1O[C@@H]1[13*]', '[1*]C(=O)C([4*])[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C(C)(C)C', '[5*]N[5*]', ... |
CN(C)C(=O)CN(C)c1nc2ccc(N)cc2s1 | {
"ESOL (logS)": -4.1868218,
"LogP": 1.4029,
"Molecular Weight": 264.354,
"QED": 0.8512798657586127
} | C12H16N4OS | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[14*]c1nc2ccc(N)cc2s1'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nc2ccc(N)cc2s1', ['5', '14']]] |
O=C([C@@H]1C[C@@H](NCc2ccccc2)CN1)N1Cc2ccccc2C1 | {
"ESOL (logS)": -5.7537617999999995,
"LogP": 2.0490999999999993,
"Molecular Weight": 321.4240000000001,
"QED": 0.9057868573379533
} | C20H23N3O | ['[1*]C([6*])=O', '[13*][C@@H]1C[C@@H]([15*])CN1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N1Cc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N1Cc2ccccc2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1C[C@@H]([15*])CN1', ['5', '15']], ['[1*]C([6*])=O', '[13*][C@@H]1C[C@@H]([15*])CN1', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=Cc1cn(C[C@H]2COc3ccccc32)nn1 | {
"ESOL (logS)": -3.9493658,
"LogP": 1.2668,
"Molecular Weight": 229.239,
"QED": 0.7435068628386438
} | C12H11N3O2 | ['[9*]n1cc(C=O)nn1', '[8*]C[C@H]1COc2ccccc21'] | [['[8*]C[C@H]1COc2ccccc21', '[9*]n1cc(C=O)nn1', ['8', '9']]] |
CCNC(=O)c1ccc(C)c(NC(=O)c2ccc(C)s2)c1 | {
"ESOL (logS)": -6.466046000000001,
"LogP": 3.3669400000000023,
"Molecular Weight": 302.39899999999994,
"QED": 0.9094748467839944
} | C16H18N2O2S | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(C)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']]] |
CC(C)c1c(CCP(=O)(O)C[C@@H](O)CC(=O)O)n(-c2ccc(F)cc2)c2ccccc12 | {
"ESOL (logS)": -11.673291600000002,
"LogP": 4.541500000000004,
"Molecular Weight": 447.4430000000001,
"QED": 0.41837116740172875
} | C23H27FNO5P | ['[8*]C(C)C', '[9*]n1c([14*])c([16*])c2ccccc21', '[8*]CCP(=O)(O)C[C@@H](O)CC(=O)O', '[16*]c1ccc(F)cc1'] | [['[8*]CCP(=O)(O)C[C@@H](O)CC(=O)O', '[9*]n1c([14*])c([16*])c2ccccc21', ['8', '14']], ['[8*]C(C)C', '[9*]n1c([14*])c([16*])c2ccccc21', ['8', '16']], ['[9*]n1c([14*])c([16*])c2ccccc21', '[16*]c1ccc(F)cc1', ['9', '16']]] |
O=C(C1=NC=C(c2csc(NCc3ccco3)n2)C1)N1CCCC1 | {
"ESOL (logS)": -7.189434800000003,
"LogP": 3.156200000000002,
"Molecular Weight": 342.4240000000002,
"QED": 0.9059535687177049
} | C17H18N4O2S | ['[1*]C(=O)C1=NC=C(c2csc([14*])n2)C1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[5*]N1CCCC1'] | [['[1*]C(=O)C1=NC=C(c2csc([14*])n2)C1', '[5*]N1CCCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[1*]C(=O)C1=NC=C(c2csc([14*])n2)C1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CCc1ccc2c(Cl)c(C(=O)N/N=C3\C(=O)Nc4ccc(F)cc43)sc2c1 | {
"ESOL (logS)": -6.8911820000000015,
"LogP": 4.342400000000002,
"Molecular Weight": 401.8500000000001,
"QED": 0.6406266989950121
} | C19H13ClFN3O2S | ['[8*]CC', '[14*]c1sc2cc([16*])ccc2c1Cl', '[6*]C(=O)N/N=C1\\C(=O)Nc2ccc(F)cc21'] | [['[6*]C(=O)N/N=C1\\C(=O)Nc2ccc(F)cc21', '[14*]c1sc2cc([16*])ccc2c1Cl', ['6', '14']], ['[8*]CC', '[14*]c1sc2cc([16*])ccc2c1Cl', ['8', '16']]] |
Cc1cc(C2CCCN(S(=O)(=O)c3cnn(C)c3)C2)ccn1 | {
"ESOL (logS)": -4.7824382,
"LogP": 1.6918199999999999,
"Molecular Weight": 320.41800000000006,
"QED": 0.8629091273537097
} | C15H20N4O2S | ['[16*]c1ccnc(C)c1', '[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1cnn(C)c1'] | [['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1cnn(C)c1', ['5', '12']], ['[5*]N1CCCC([15*])C1', '[16*]c1ccnc(C)c1', ['15', '16']]] |
Cc1nc(N)nc(-c2cc(-c3cnn(C)c3)cnc2Nc2cncc(F)c2)n1 | {
"ESOL (logS)": -5.990324,
"LogP": 2.50242,
"Molecular Weight": 377.38700000000006,
"QED": 0.5564639718031841
} | C18H16FN9 | ['[14*]c1nc(C)nc(N)n1', '[14*]c1ncc([16*])cc1[16*]', '[16*]c1cnn(C)c1', '[5*]N[5*]', '[16*]c1cncc(F)c1'] | [['[5*]N[5*]', '[14*]c1ncc([16*])cc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cncc(F)c1', ['5', '16']], ['[14*]c1nc(C)nc(N)n1', '[14*]c1ncc([16*])cc1[16*]', ['14', '16']], ['[14*]c1ncc([16*])cc1[16*]', '[16*]c1cnn(C)c1', ['16', '16']]] |
CCCCc1nc(C)c(C(=O)NCc2cnn(C)c2)s1 | {
"ESOL (logS)": -7.2452302,
"LogP": 2.4576200000000004,
"Molecular Weight": 292.408,
"QED": 0.8894023547092952
} | C14H20N4OS | ['[8*]CCCC', '[14*]c1nc(C)c([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[8*]CCCC', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CN1CCN(CCNC(=O)Nc2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -5.3867794,
"LogP": 1.7088999999999992,
"Molecular Weight": 296.8020000000001,
"QED": 0.8891361121626352
} | C14H21ClN4O | ['[5*]N1CCN(C)CC1', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(NC(=O)C(C)(C)C)(C(F)(F)F)C(=O)N3)cc1 | {
"ESOL (logS)": -4.498068399999999,
"LogP": 1.7062199999999994,
"Molecular Weight": 424.3790000000001,
"QED": 0.6811816761762817
} | C19H19F3N4O4 | ['[16*]c1ccc(C)cc1', '[4*]C1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2[9*]', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2[9*]', '[5*]N[5*]', ['4', '5']], ['[4*]C1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2[9*]', '[16*]c1ccc(C)cc1', ['9', '16']]] |
C=CCN1COc2c(ccc3c2c2ccccc2n3CC=C(C)C)C1 | {
"ESOL (logS)": -7.875289400000003,
"LogP": 5.098600000000005,
"Molecular Weight": 332.4470000000002,
"QED": 0.6185771895037667
} | C22H24N2O | ['[4*]CC=C', '[5*]N1COc2c(ccc3c2c2ccccc2n3[9*])C1', '[7*]=CC[8*]', '[7*]=C(C)C'] | [['[4*]CC=C', '[5*]N1COc2c(ccc3c2c2ccccc2n3[9*])C1', ['4', '5']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', '[5*]N1COc2c(ccc3c2c2ccccc2n3[9*])C1', ['8', '9']]] |
CCC(C)NC(=O)c1cnc(-c2ccc(C)cc2)nc1N | {
"ESOL (logS)": -5.7814382,
"LogP": 2.56252,
"Molecular Weight": 284.363,
"QED": 0.9037801429005434
} | C16H20N4O | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[14*]c1ncc([16*])c(N)n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
COCc1cccc(NC(=O)NCC(C)C(=O)OC)c1 | {
"ESOL (logS)": -6.733076799999999,
"LogP": 1.7636,
"Molecular Weight": 280.32399999999996,
"QED": 0.778484680325604
} | C14H20N2O4 | ['[3*]OC', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C(C)C[4*]', '[3*]OC'] | [['[1*]C(=O)C(C)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C(C)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16... |
O=C(NCCc1ccccc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 | {
"ESOL (logS)": -9.858754600000001,
"LogP": 2.5591,
"Molecular Weight": 475.56800000000027,
"QED": 0.4899781974450872
} | C27H30FN5O2 | ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[16*]c1cccnc1', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']], ['[4*]CC[8*]', '[16*]c... |
Cc1ccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)o1 | {
"ESOL (logS)": -5.8168154,
"LogP": 1.2079199999999997,
"Molecular Weight": 308.35900000000004,
"QED": 0.8661527052347507
} | C14H16N2O4S | ['[14*]c1ccc(C)o1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(S(N)(=O)=O)cc1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
N=C(N)NCCC[C@H](NC(=O)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O | {
"ESOL (logS)": -15.734601599999996,
"LogP": -5.711860000000009,
"Molecular Weight": 675.6570000000004,
"QED": 0.027230136237416602
} | C24H41N11O12 | ['[5*]NC(=N)N', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[C@H](N)C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[4*][C@@H](CC(=O)O)C(=O)O', '[5*]N[5*]', '[4*][C@@H](CC(=O)O)C(=O)O'] | [['[1*]C(=O)C[C@H](N)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@H](N)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C... |
COc1ccc(C)cc1C1(CNC(=O)CC(F)(F)F)CCOCC1 | {
"ESOL (logS)": -7.383102800000003,
"LogP": 3.120420000000002,
"Molecular Weight": 345.36100000000016,
"QED": 0.8919500852404537
} | C17H22F3NO3 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[15*]C1([15*])CCOCC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC(F)(F)F'] | [['[1*]C(=O)CC(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccc(C)cc1[16*]', ['15', '16']]] |
Cc1cc(NS(=O)(=O)c2ccc(F)cc2C)ccc1N | {
"ESOL (logS)": -5.3350664000000005,
"LogP": 2.82554,
"Molecular Weight": 294.35100000000006,
"QED": 0.8549771022196863
} | C14H15FN2O2S | ['[16*]c1ccc(N)c(C)c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1C'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(N)c(C)c1', ['5', '16']]] |
CCCNc1ccc2ncc(-c3ccc(C(=O)NC[C@@H]4C[C@@H](F)CN4)c(F)c3)n2n1 | {
"ESOL (logS)": -8.751525,
"LogP": 2.7871000000000006,
"Molecular Weight": 414.4600000000001,
"QED": 0.5538482864918312
} | C21H24F2N6O | ['[4*]CCC', '[5*]N[5*]', '[14*]c1ccc2ncc([14*])n2n1', '[16*]c1ccc([16*])c(F)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1C[C@@H](F)CN1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2ncc([14*])n2n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[4*]C[8*]', '[13*][C@@H]1C[C@@H](F)CN1', ['8', '13']], ['[14*]c1ccc2ncc([14*])n... |
CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=NC(c4ccccc4)CN3)C2SC1 | {
"ESOL (logS)": -9.564015200000002,
"LogP": 4.1670000000000025,
"Molecular Weight": 524.6460000000002,
"QED": 0.3722079326971234
} | C30H28N4O3S | ['[1*]C(=O)C1=C(C)CSC2[C@H]([15*])C(=O)N12', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]NC1=NC([13*])CN1', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=C(C)CSC2[C@H]([15*])C(=O)N12', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[5*]NC1=NC([13*])CN1', '[1*]C(=O)C1=C(C)CSC2[C@H]([15*])C(=O)N12', ['5', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[5*]NC1=NC([13*... |
CCOc1cc(C)c(-c2csc3nc(N)cn23)cc1C | {
"ESOL (logS)": -5.751945800000001,
"LogP": 3.660540000000002,
"Molecular Weight": 287.38800000000003,
"QED": 0.7994954572091991
} | C15H17N3OS | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc(C)c([16*])cc1C', '[14*]c1csc2nc(N)cn12'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)c([16*])cc1C', ['3', '16']], ['[14*]c1csc2nc(N)cn12', '[16*]c1cc(C)c([16*])cc1C', ['14', '16']]] |
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)[C@@H](C)N)CC2 | {
"ESOL (logS)": -8.276914600000001,
"LogP": 2.9122000000000003,
"Molecular Weight": 444.5530000000003,
"QED": 0.6609931682622642
} | C23H28N2O5S | ['[3*]OC', '[5*]N[C@H]1CCc2cc([16*])c([16*])c([16*])c2-c2ccc([16*])c(=O)cc21', '[3*]OC', '[3*]OC', '[11*]SC', '[1*]C(=O)[C@@H](C)N'] | [['[1*]C(=O)[C@@H](C)N', '[5*]N[C@H]1CCc2cc([16*])c([16*])c([16*])c2-c2ccc([16*])c(=O)cc21', ['1', '5']], ['[3*]OC', '[5*]N[C@H]1CCc2cc([16*])c([16*])c([16*])c2-c2ccc([16*])c(=O)cc21', ['3', '16']], ['[3*]OC', '[5*]N[C@H]1CCc2cc([16*])c([16*])c([16*])c2-c2ccc([16*])c(=O)cc21', ['3', '16']], ['[3*]OC', '[5*]N[C@H]1CCc2c... |
Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)nc(NCC2CCCCC2)n1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -14.600510800000006,
"LogP": 5.792620000000005,
"Molecular Weight": 585.6710000000005,
"QED": 0.22505633517748283
} | C31H38F3N5O3 | ['[14*]c1cc(C)nc([14*])n1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCCC1', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[4*]C[8*]', ... |
Cc1cccc(-c2ccc3cccnc3n2)c1 | {
"ESOL (logS)": -4.084993600000002,
"LogP": 3.6052200000000028,
"Molecular Weight": 220.275,
"QED": 0.625775846152094
} | C15H12N2 | ['[16*]c1cccc(C)c1', '[14*]c1ccc2cccnc2n1'] | [['[14*]c1ccc2cccnc2n1', '[16*]c1cccc(C)c1', ['14', '16']]] |
COC1=CC(=O)NC1 | {
"ESOL (logS)": -0.8606141999999999,
"LogP": -0.35350000000000015,
"Molecular Weight": 113.116,
"QED": 0.5042597096466346
} | C5H7NO2 | ['COC1=CC(=O)NC1'] | [] |
Cc1ccc(CCCCCCSCC(O)(CC(=O)O)C(=O)O)c(C)c1 | {
"ESOL (logS)": -12.7035312,
"LogP": 3.429940000000001,
"Molecular Weight": 368.4950000000001,
"QED": 0.4893655389899059
} | C19H28O5S | ['[16*]c1ccc(C)cc1C', '[4*]CCCCCC[8*]', '[11*]S[11*]', '[4*]CC(O)(CC(=O)O)C(=O)O'] | [['[4*]CCCCCC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC(O)(CC(=O)O)C(=O)O', '[11*]S[11*]', ['4', '11']], ['[4*]CCCCCC[8*]', '[16*]c1ccc(C)cc1C', ['8', '16']]] |
C=CCc1nnc(NC(=O)Cc2coc3ccc(OC)cc23)s1 | {
"ESOL (logS)": -7.877800200000001,
"LogP": 3.202600000000002,
"Molecular Weight": 329.38100000000003,
"QED": 0.7027467441227809
} | C16H15N3O3S | ['[8*]CC=C', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc2occ([16*])c2c1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2occ([16*])c2c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC=C', '[14*]c1nnc([14*])s1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2occ([16*])c2c1', ['8', '16']]] |
CCCCCCCC/C=C\CCCCCCCC(=O)OC | {
"ESOL (logS)": -16.550316000000002,
"LogP": 6.1969000000000065,
"Molecular Weight": 296.49499999999995,
"QED": 0.20427325727291779
} | C19H36O2 | ['[7*]=CCCCCCCCC', '[1*]C(=O)CCCCCCCC=[7*]', '[3*]OC'] | [['[1*]C(=O)CCCCCCCC=[7*]', '[3*]OC', ['1', '3']], ['[7*]=CCCCCCCCC', '[1*]C(=O)CCCCCCCC=[7*]', ['7', '7']]] |
O=C(Cn1c(C(=O)c2ccc(Cl)cc2)nc2ccccc21)c1ccc(Cl)cc1 | {
"ESOL (logS)": -9.251396400000003,
"LogP": 5.457000000000003,
"Molecular Weight": 409.27200000000005,
"QED": 0.41172109580978766
} | C22H14Cl2N2O2 | ['[6*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', '[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(Cl)cc1'] | [['[6*]C([6*])=O', '[9*]n1c([14*])nc2ccccc21', ['6', '14']], ['[6*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']]] |
COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cccc(Cl)c2)cc1 | {
"ESOL (logS)": -7.636708000000001,
"LogP": 3.1404000000000014,
"Molecular Weight": 394.88,
"QED": 0.8447791303107018
} | C18H19ClN2O4S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCC[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']]] |
COc1ccnc(N2CCN(C(=O)CCc3ccccc3F)CC2)n1 | {
"ESOL (logS)": -6.545809,
"LogP": 1.9056999999999997,
"Molecular Weight": 344.3900000000001,
"QED": 0.8291972239769011
} | C18H21FN4O2 | ['[3*]OC', '[14*]c1ccnc([14*])n1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1ccc2ncc(C(=O)OCC(=O)N3CCOCC3)n2c1 | {
"ESOL (logS)": -3.9593132,
"LogP": 0.6583199999999998,
"Molecular Weight": 303.31800000000004,
"QED": 0.7788233108714736
} | C15H17N3O4 | ['[14*]c1cnc2ccc(C)cn12', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12', ['6', '14']]] |
CCNC(=O)c1ccc(NC(=O)N(C)Cc2ccccc2C)c(C)c1 | {
"ESOL (logS)": -7.7222570000000035,
"LogP": 3.7170400000000026,
"Molecular Weight": 339.4390000000001,
"QED": 0.872028010596937
} | C20H25N3O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6'... |
COc1ccc(CC(=O)NCCN(C)C)cc1OC | {
"ESOL (logS)": -6.923497199999999,
"LogP": 0.9240999999999997,
"Molecular Weight": 266.34099999999995,
"QED": 0.7972605509097928
} | C14H22N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N(C)C', '[3*]OC'] | [['[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*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=C(CNC(=O)c1ccccc1F)NCc1cccnc1 | {
"ESOL (logS)": -5.7893698,
"LogP": 1.2669000000000001,
"Molecular Weight": 287.294,
"QED": 0.8695970407769934
} | C15H14FN3O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
C#CCOP(C)(=O)OC(C(F)(F)F)C(F)(F)F | {
"ESOL (logS)": -6.233777400000001,
"LogP": 2.9689000000000014,
"Molecular Weight": 284.0919999999999,
"QED": 0.45208272790685805
} | C7H7F6O3P | ['[4*]CC#C', '[3*]OP(C)(=O)O[3*]', '[4*]C(C(F)(F)F)C(F)(F)F'] | [['[3*]OP(C)(=O)O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]OP(C)(=O)O[3*]', '[4*]C(C(F)(F)F)C(F)(F)F', ['3', '4']]] |
CCc1nc2c(=O)n(CC(=O)NCc3ccc(C)o3)nc(C)c2s1 | {
"ESOL (logS)": -6.3829876,
"LogP": 1.9416399999999994,
"Molecular Weight": 346.4120000000001,
"QED": 0.7623788874954385
} | C16H18N4O3S | ['[8*]CC', '[9*]n1nc(C)c2sc([14*])nc2c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc(C)o1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)c2sc([14*])nc2c1=O', ['8', '9']], ['[8*]CC', '[9*]n1nc(C)c2sc([14*])nc2c1=O', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
N#Cc1cnn2c1nc(O)c1ccc(C(F)(F)F)nc12 | {
"ESOL (logS)": -2.2892776,
"LogP": 1.8735799999999998,
"Molecular Weight": 279.181,
"QED": 0.678419418373099
} | C11H4F3N5O | ['[14*]c1ccc2c(O)nc3c(C#N)cnn3c2n1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[14*]c1ccc2c(O)nc3c(C#N)cnn3c2n1', ['8', '14']]] |
CCCc1cc(C(=O)Nc2ccc3ccccc3n2)[nH]n1 | {
"ESOL (logS)": -6.2005532,
"LogP": 3.1627,
"Molecular Weight": 280.33099999999996,
"QED": 0.7708034859629287
} | C16H16N4O | ['[8*]CCC', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc2ccccc2n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]CCC', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
Clc1ccc2[nH]c3nc4ccccc4c-3cc2c1 | {
"ESOL (logS)": -4.0935738000000015,
"LogP": 4.474300000000001,
"Molecular Weight": 252.704,
"QED": 0.4912909443398589
} | C15H9ClN2 | ['Clc1ccc2[nH]c3nc4ccccc4c-3cc2c1'] | [] |
CCc1noc(CC)c1CNC(=O)Nc1c(C)cc(C)cc1C | {
"ESOL (logS)": -7.714792200000002,
"LogP": 4.046360000000003,
"Molecular Weight": 315.4170000000001,
"QED": 0.8745161284872635
} | C18H25N3O2 | ['[8*]CC', '[14*]c1noc([14*])c1[16*]', '[8*]CC', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C'] | [['[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*]c1c(C)cc(C)cc1C', ['5', '16']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])c... |
O=C1NC[C@H](CCCCN2C[C@H](Cc3ccc(O)cc3)N(CCC3CCCCC3)C(=O)C2=O)N(CCC2CCCCC2)C1=O | {
"ESOL (logS)": -15.552394800000002,
"LogP": 4.412200000000002,
"Molecular Weight": 608.8240000000002,
"QED": 0.25471547679680584
} | C35H52N4O5 | ['[10*]N1C(=O)C(=O)NC[C@@H]1[13*]', '[8*]CCCC[8*]', '[10*]N1C[C@H]([13*])N([10*])C(=O)C1=O', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[8*]CC[8*]', '[15*]C1CCCCC1', '[8*]CC[8*]', '[15*]C1CCCCC1'] | [['[8*]CCCC[8*]', '[10*]N1C[C@H]([13*])N([10*])C(=O)C1=O', ['8', '10']], ['[8*]CC[8*]', '[10*]N1C[C@H]([13*])N([10*])C(=O)C1=O', ['8', '10']], ['[8*]CC[8*]', '[10*]N1C(=O)C(=O)NC[C@@H]1[13*]', ['8', '10']], ['[8*]CCCC[8*]', '[10*]N1C(=O)C(=O)NC[C@@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[10*]N1C[C@H]([13*])N([10*])C(=O... |
COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)cc1 | {
"ESOL (logS)": -18.129941200000005,
"LogP": 3.3381000000000043,
"Molecular Weight": 698.8610000000001,
"QED": 0.1827485939544584
} | C40H50N4O7 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1', '[5*]N[5*]', '[4*][C@@H](CC(C)C)C([6*])=O', '[13*][C@@]1(C)CO1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']... |
COc1ccc(C(c2nnnn2C2CCCC2)N2CCN(C(=O)c3ccco3)CC2)cc1OC.Cl | {
"ESOL (logS)": -9.666206600000002,
"LogP": 3.3676000000000026,
"Molecular Weight": 503.0030000000003,
"QED": 0.48466412763279054
} | C24H31ClN6O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C([8*])[8*]', '[9*]n1nnnc1[14*]', '[15*]C1CCCC1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1', '[3*]OC', 'Cl'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['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*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C([8*])[8*]', '[9*]n1nnnc1[14*]', ['8', '14']... |
CC(=O)NCCN1CCN(Cc2ccccc2F)CC1 | {
"ESOL (logS)": -5.688047800000001,
"LogP": 1.0794,
"Molecular Weight": 279.3590000000001,
"QED": 0.8758770677195895
} | C15H22FN3O | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1nn(C)c(C)c1NC(=O)CNc1cccc(Br)c1 | {
"ESOL (logS)": -6.290295400000001,
"LogP": 2.850040000000001,
"Molecular Weight": 337.221,
"QED": 0.9019837540503923
} | C14H17BrN4O | ['[16*]c1c(C)nn(C)c1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(Br)c1'] | [['[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)nn(C)c1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']]] |
CC(C)CC(=O)N1CCC(OCc2ccccc2F)CC1 | {
"ESOL (logS)": -7.355990400000001,
"LogP": 3.379400000000002,
"Molecular Weight": 293.3820000000001,
"QED": 0.8326678305099839
} | C17H24FNO2 | ['[1*]C(=O)CC(C)C', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)CC(C)C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5OC)C4=O)cc3F)c2cc1OC | {
"ESOL (logS)": -11.363316600000005,
"LogP": 5.666100000000005,
"Molecular Weight": 532.5280000000002,
"QED": 0.3273802035106702
} | C28H25FN4O6 | ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[10*]N1CCN([10*])C1=O', '[16*]c1ccccc1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[10*]N1CCN([10*])C1=O', ['1', '10']], ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '... |
C[C@H](OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)N1CCc2ccccc21 | {
"ESOL (logS)": -6.461946200000001,
"LogP": 2.4746000000000006,
"Molecular Weight": 392.4110000000001,
"QED": 0.5895977579587466
} | C22H20N2O5 | ['[1*]C(=O)[C@@H]([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)CCC1=O', '[5*]N1CCc2ccccc21'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N1CCc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[10*]N1C(=O)CCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
O=C(CCc1ccccc1)Nc1cccc(Cn2cccn2)c1 | {
"ESOL (logS)": -8.116063200000001,
"LogP": 3.5027000000000017,
"Molecular Weight": 305.38100000000003,
"QED": 0.7573796444379363
} | C19H19N3O | ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
N#CC(NC(=O)c1cccs1)c1ccccc1Cl | {
"ESOL (logS)": -5.651431000000001,
"LogP": 3.396180000000002,
"Molecular Weight": 276.74800000000005,
"QED": 0.9340552531497064
} | C13H9ClN2OS | ['[4*]C([8*])C#N', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C([8*])C#N', '[16*]c1ccccc1Cl', ['8', '16']]] |
CN1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@]4(O)C#CCCCO)C3CCC12 | {
"ESOL (logS)": -5.507680800000003,
"LogP": 3.3568000000000024,
"Molecular Weight": 387.5640000000002,
"QED": 0.5641697906605846
} | C24H37NO3 | ['CN1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@]4(O)C#CCCCO)C3CCC12'] | [] |
CCn1c(O)c(N=NC(=O)CNc2ccc(C)cc2)c2ccccc21 | {
"ESOL (logS)": -7.934149600000002,
"LogP": 4.3976200000000025,
"Molecular Weight": 336.39500000000004,
"QED": 0.6778901497708028
} | C19H20N4O2 | ['[8*]CC', '[4*]CC(=O)N=Nc1c(O)n([9*])c2ccccc12', '[5*]N[5*]', '[16*]c1ccc(C)cc1'] | [['[4*]CC(=O)N=Nc1c(O)n([9*])c2ccccc12', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[8*]CC', '[4*]CC(=O)N=Nc1c(O)n([9*])c2ccccc12', ['8', '9']]] |
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CCC(C)O)[C@@H]3C[C@H]12 | {
"ESOL (logS)": -4.791614600000001,
"LogP": 2.2913000000000006,
"Molecular Weight": 250.33799999999997,
"QED": 0.6172578670341459
} | C15H22O3 | ['[15*][C@H]1[C@@H]2C[C@@H]3C(=C)C(=O)O[C@@H]3C[C@]12C', '[8*]CCC(C)O'] | [['[8*]CCC(C)O', '[15*][C@H]1[C@@H]2C[C@@H]3C(=C)C(=O)O[C@@H]3C[C@]12C', ['8', '15']]] |
Cc1nnc(Cc2nn(Cc3cnc(Cl)s3)c(=O)c3ccccc23)o1 | {
"ESOL (logS)": -6.376974600000002,
"LogP": 2.836920000000001,
"Molecular Weight": 373.82500000000016,
"QED": 0.5463386888817998
} | C16H12ClN5O2S | ['[14*]c1nnc(C)o1', '[8*]C[8*]', '[9*]n1nc([14*])c2ccccc2c1=O', '[8*]C[8*]', '[14*]c1cnc(Cl)s1'] | [['[8*]C[8*]', '[9*]n1nc([14*])c2ccccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1nnc(C)o1', ['8', '14']], ['[8*]C[8*]', '[9*]n1nc([14*])c2ccccc2c1=O', ['8', '14']], ['[8*]C[8*]', '[14*]c1cnc(Cl)s1', ['8', '14']]] |
O=C(NCCN1CCCc2ccccc21)c1ccsc1 | {
"ESOL (logS)": -6.1580210000000015,
"LogP": 2.9307000000000016,
"Molecular Weight": 286.40000000000003,
"QED": 0.9369950376369254
} | C16H18N2OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCc2ccccc21', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCc2ccccc21', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
CCc1nc(C)c(C(=O)N2CCN3C(=O)CNC(=O)C3C2)s1 | {
"ESOL (logS)": -2.7947516000000006,
"LogP": -0.2032799999999988,
"Molecular Weight": 322.39,
"QED": 0.817127290386732
} | C14H18N4O3S | ['[8*]CC', '[14*]c1nc(C)c([14*])s1', '[1*]C([6*])=O', '[5*]N1CCN2C(=O)CNC(=O)C2C1'] | [['[1*]C([6*])=O', '[5*]N1CCN2C(=O)CNC(=O)C2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[8*]CC', '[14*]c1nc(C)c([14*])s1', ['8', '14']]] |
CN1CCCC(c2n[nH]c3ncccc23)C1 | {
"ESOL (logS)": -2.7702586,
"LogP": 1.7671,
"Molecular Weight": 216.288,
"QED": 0.7897629928135381
} | C12H16N4 | ['[15*]C1CCCN(C)C1', '[14*]c1n[nH]c2ncccc12'] | [['[14*]c1n[nH]c2ncccc12', '[15*]C1CCCN(C)C1', ['14', '15']]] |
CCn1nc(C)c(CNC(=O)Cc2ccc(F)cc2)c1C | {
"ESOL (logS)": -6.656234000000001,
"LogP": 2.5178400000000005,
"Molecular Weight": 289.354,
"QED": 0.9190912824409055
} | C16H20FN3O | ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(C)n1c(=O)c(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3)cc2ccccc21 | {
"ESOL (logS)": -5.4034978,
"LogP": 2.5952,
"Molecular Weight": 339.439,
"QED": 0.9034038822290538
} | C20H25N3O2 | ['[8*]C(C)C', '[9*]n1c(=O)c([16*])cc2ccccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1C[C@H]2CC[C@@H](C1)N2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1C[C@H]2CC[C@@H](C1)N2', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1c(=O)c([16*])cc2ccccc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1c(=O)c([16*])cc2ccccc21', ['8', '9']]] |
O=C(O)C(F)(F)F.c1ccc(CCNCc2ccc(-c3cccc(CNc4ccc5ncccc5c4)c3)cc2)cc1 | {
"ESOL (logS)": -14.207304200000006,
"LogP": 7.479500000000006,
"Molecular Weight": 557.6160000000003,
"QED": 0.16394027464865013
} | C33H30F3N3O2 | ['O=C(O)C(F)(F)F', '[16*]c1ccccc1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc2ncccc2c1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2ncccc2c1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']... |
COc1cccc(C(n2ccc3ccccc32)n2ccc3ccccc32)c1 | {
"ESOL (logS)": -8.377983400000002,
"LogP": 5.699800000000004,
"Molecular Weight": 352.43700000000007,
"QED": 0.40590125256990317
} | C24H20N2O | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]C([8*])[8*]', '[9*]n1ccc2ccccc21', '[9*]n1ccc2ccccc21'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C([8*])[8*]', '[9*]n1ccc2ccccc21', ['8', '9']], ['[8*]C([8*])[8*]', '[9*]n1ccc2ccccc21', ['8', '9']], ['[8*]C([8*])[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1ccc(C(=N)NOC(=O)CCc2ccccc2)cc1 | {
"ESOL (logS)": -6.111150300000001,
"LogP": 3.0009900000000016,
"Molecular Weight": 282.343,
"QED": 0.5145845748073014
} | C17H18N2O2 | ['[3*]ONC(=N)c1ccc(C)cc1', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[3*]ONC(=N)c1ccc(C)cc1', ['1', '3']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CNc1nc(CNC(=O)Nc2ccc(OC(C)C)c(C)c2)cs1 | {
"ESOL (logS)": -8.094894600000002,
"LogP": 3.602120000000003,
"Molecular Weight": 334.44500000000005,
"QED": 0.7543073976703568
} | C16H22N4O2S | ['[5*]NC', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '... |
COCCCNC(=O)Cc1coc2cc(C)ccc12 | {
"ESOL (logS)": -7.1711348,
"LogP": 2.43642,
"Molecular Weight": 261.321,
"QED": 0.8124934108421015
} | C15H19NO3 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1coc2cc(C)ccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1coc2cc(C)ccc12', ['8', '16']]] |
COc1cccc(C(=O)N2CCN(c3nc(C)ns3)CC2)c1F | {
"ESOL (logS)": -4.982301,
"LogP": 1.9566199999999998,
"Molecular Weight": 336.39200000000005,
"QED": 0.8574580422759301
} | C15H17FN4O2S | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1nc(C)ns1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc(C)ns1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']]] |
COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(Oc3ccc(C)cc3C(=O)O)cc2)cc(OC)c1C | {
"ESOL (logS)": -16.221055200000006,
"LogP": 7.086340000000008,
"Molecular Weight": 553.6550000000002,
"QED": 0.20168572654189493
} | C34H35NO6 | ['[3*]OC', '[16*]c1cc([16*])c(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCC[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', '[6*]C(=O)O', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(C)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)c([16*])c1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N([5*])[5*]', ['4', '5']]... |
Cc1ccccc1OCCCC(=O)N1CC(C(N)=O)CCC1C | {
"ESOL (logS)": -7.41803,
"LogP": 2.26642,
"Molecular Weight": 318.4170000000001,
"QED": 0.8178015771122894
} | C18H26N2O3 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[5*]N1CC([15*])CCC1C', '[6*]C(N)=O'] | [['[1*]C(=O)CCC[4*]', '[5*]N1CC([15*])CCC1C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[6*]C(N)=O', '[5*]N1CC([15*])CCC1C', ['6', '15']]] |
CC(C)(CCCOc1ccc(-n2nc3ccc(Cl)cc3n2)cc1)C(=O)O | {
"ESOL (logS)": -9.678339000000003,
"LogP": 4.343700000000004,
"Molecular Weight": 373.84000000000015,
"QED": 0.6230086880971069
} | C19H20ClN3O3 | ['[4*]CCCC(C)(C)C(=O)O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1nc2ccc(Cl)cc2n1'] | [['[3*]O[3*]', '[4*]CCCC(C)(C)C(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1nc2ccc(Cl)cc2n1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CN1CC(C(=O)N2CCn3cccc3C2c2ccccc2)CC1=O | {
"ESOL (logS)": -4.322795200000001,
"LogP": 1.8979999999999997,
"Molecular Weight": 323.39600000000013,
"QED": 0.847230095901842
} | C19H21N3O2 | ['[15*]C1CC(=O)N(C)C1', '[1*]C([6*])=O', '[5*]N1CCn2cccc2C1c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCn2cccc2C1c1ccccc1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC(=O)N(C)C1', ['6', '15']]] |
Cc1nn(-c2ccccc2)c(-c2ccccc2)c1/C=C/C(=O)c1ccc(N)cc1 | {
"ESOL (logS)": -8.918063200000002,
"LogP": 5.326020000000004,
"Molecular Weight": 379.46300000000014,
"QED": 0.2897187053553674
} | C25H21N3O | ['[7*]=Cc1c(C)nn([9*])c1[14*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[6*]C(=O)C=[7*]', '[16*]c1ccc(N)cc1'] | [['[6*]C(=O)C=[7*]', '[16*]c1ccc(N)cc1', ['6', '16']], ['[7*]=Cc1c(C)nn([9*])c1[14*]', '[6*]C(=O)C=[7*]', ['7', '7']], ['[7*]=Cc1c(C)nn([9*])c1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[7*]=Cc1c(C)nn([9*])c1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
C=CCNC(=O)Nc1cccc(Cl)c1-n1cccn1 | {
"ESOL (logS)": -5.9706234,
"LogP": 2.8332000000000006,
"Molecular Weight": 276.727,
"QED": 0.8438203685235943
} | C13H13ClN4O | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', '[9*]n1cccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[9*]n1cccn1', '[16*]c1cccc(Cl)c1[16*]', ['9', '16']]] |
C=C[C@@]1(O)CCCC[C@@H]1CC(Sc1ccccc1)Sc1ccccc1 | {
"ESOL (logS)": -11.082149600000005,
"LogP": 6.394500000000005,
"Molecular Weight": 370.5830000000001,
"QED": 0.3460839948922362
} | C22H26OS2 | ['[15*][C@H]1CCCC[C@]1(O)C=C', '[4*]C([4*])C[8*]', '[11*]S[11*]', '[16*]c1ccccc1', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[4*]C([4*])C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([4*])C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([4*])C[8*]', '[15*][C@H]1CCCC[C@]1(O)C=C', ['8', '15']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2cccc3ccccc23)c1 | {
"ESOL (logS)": -14.176055600000005,
"LogP": 6.455200000000006,
"Molecular Weight": 526.6580000000002,
"QED": 0.2478212680979717
} | C31H30N2O4S | ['[4*]CCC', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[C@H]([4*])C(=O)O', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[16*]c1cccc2ccccc12'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H]([4*])C(=O)O', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[... |
CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@@H]2O[C@H](C)[C@H]4OC(C)(C)O[C@H]4[C@H]2O)C13C(=O)O | {
"ESOL (logS)": -9.140253400000002,
"LogP": 3.553400000000002,
"Molecular Weight": 518.6470000000003,
"QED": 0.40568460336505446
} | C29H42O8 | ['[15*]C12C[C@@H]3[C@H](C)CC[C@H]3C3(C=O)CC1C=C(C(C)C)C23[15*]', '[4*]C[8*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@H]2OC(C)(C)O[C@H]2[C@H]1O', '[6*]C(=O)O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@H]2OC(C)(C)O[C@H]2[C@H]1O', ['3', '13']], ['[6*]C(=O)O', '[15*]C12C[C@@H]3[C@H](C)CC[C@H]3C3(C=O)CC1C=C(C(C)C)C23[15*]', ['6', '15']], ['[4*]C[8*]', '[15*]C12C[C@@H]3[C@H](C)CC[C@H]3C3(C=O)CC1C=C(C(C)C)C23[15*]', ['8', '15']]] |
CC(=O)O[C@H]1CN2CCC1CC2 | {
"ESOL (logS)": -1.8367197999999998,
"LogP": 0.6436999999999999,
"Molecular Weight": 169.224,
"QED": 0.5395192406329529
} | C9H15NO2 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1CN2CCC1CC2'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CN2CCC1CC2', ['3', '15']]] |
CCn1c(=O)c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)sc2c2ccccc21 | {
"ESOL (logS)": -7.588966800000002,
"LogP": 4.851900000000004,
"Molecular Weight": 451.97900000000016,
"QED": 0.44689847577429553
} | C24H22ClN3O2S | ['[8*]CC', '[9*]n1c(=O)c2cc([14*])sc2c2ccccc21', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c(=O)c2cc([14*])sc2c2ccccc21', ['6', '14']], ['[8*]CC', '[9*]n1c(=O)c2cc([14*])sc2c2ccccc21', ['8', '9']]] |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cc(Cl)ccc3OC)cc2)C(=O)C(C)C)c1 | {
"ESOL (logS)": -12.485855600000004,
"LogP": 6.391000000000006,
"Molecular Weight": 477.9880000000002,
"QED": 0.27836911221451055
} | C28H28ClNO4 | ['[3*]OC', '[1*]C(=O)C=[7*]', '[7*]=Cc1cccc([16*])c1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC', '[1*]C(=O)C(C)C'] | [['[1*]C(=O)C=[7*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(C)C', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[7*]=Cc1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1cccc([16*])c1', ['7', '7']], ['[4*]C[8*]... |
O=C(O)c1cccc(N2N=C(c3ccccc3)CC2=O)c1 | {
"ESOL (logS)": -5.125008600000001,
"LogP": 2.525800000000001,
"Molecular Weight": 280.283,
"QED": 0.9387634950902389
} | C16H12N2O3 | ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', '[10*]N1N=C(c2ccccc2)CC1=O'] | [['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[10*]N1N=C(c2ccccc2)CC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
CCCCCCc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1 | {
"ESOL (logS)": -13.512697200000005,
"LogP": 7.700200000000007,
"Molecular Weight": 380.57600000000014,
"QED": 0.4298567778063133
} | C25H36N2O | ['[8*]CCCCCC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', '[8*]C(C)C', '[8*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', ['5', '16']], ['[8*]CCCCCC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(C)C', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[8*]C(C)C'... |
Cc1c(Cl)cccc1NC(=O)C1CC(=O)N(c2ccccc2F)C1 | {
"ESOL (logS)": -6.392937400000001,
"LogP": 3.7791200000000016,
"Molecular Weight": 346.78900000000004,
"QED": 0.9190812406667932
} | C18H16ClFN2O2 | ['[16*]c1cccc(Cl)c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1C', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1F', ['10', '16']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.