smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)Nc1ccc(NC(=O)Nc2cccc(C)c2C)cc1 | {
"ESOL (logS)": -6.034298800000001,
"LogP": 3.905840000000002,
"Molecular Weight": 297.35800000000006,
"QED": 0.8036213182375498
} | C17H19N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[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*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']]] |
CCC(CC)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3nc(C(C)C)no3)CC2)c(F)c1 | {
"ESOL (logS)": -12.638079400000006,
"LogP": 5.618400000000006,
"Molecular Weight": 493.62700000000024,
"QED": 0.4171539710748316
} | C28H36FN5O2 | ['[1*]C(=O)C(CC)CC', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N1CCN([5*])CC1', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[14*]c1noc([14*])n1', '[8*]C(C)C'] | [['[1*]C(=O)C(CC)CC', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[4*]C([8*])[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8'... |
O=C(NCc1cc[nH]n1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -6.903169400000001,
"LogP": 2.5642000000000005,
"Molecular Weight": 356.40700000000004,
"QED": 0.6533592220078998
} | C17H16N4O3S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc[nH]n1', '[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)c2ccccc2)cc1'] | [['[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*]c1ccc(S(=O)(=O)c2ccccc2)cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc[nH]n1', ['8', '14']]] |
Cc1cccc(CN2C(=O)CC[C@@H]3[C@H]2CCN3C(=O)c2ccsc2)n1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -6.773834600000001,
"LogP": 3.490520000000002,
"Molecular Weight": 469.48500000000007,
"QED": 0.7433382044385242
} | C21H22F3N3O4S | ['[14*]c1cccc(C)n1', '[8*]C[8*]', '[5*]N1CC[C@@H]2[C@H]1CCC(=O)N2[10*]', '[1*]C([6*])=O', '[16*]c1ccsc1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CC[C@@H]2[C@H]1CCC(=O)N2[10*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[8*]C[8*]', '[5*]N1CC[C@@H]2[C@H]1CCC(=O)N2[10*]', ['8', '10']], ['[8*]C[8*]', '[14*]c1cccc(C)n1', ['8', '14']]] |
N#CCC(=O)Nc1cc(Br)ccc1F | {
"ESOL (logS)": -4.253223800000001,
"LogP": 2.44038,
"Molecular Weight": 257.062,
"QED": 0.8840506874241849
} | C9H6BrFN2O | ['[1*]C(=O)CC#N', '[5*]N[5*]', '[16*]c1cc(Br)ccc1F'] | [['[1*]C(=O)CC#N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Br)ccc1F', ['5', '16']]] |
COC[C@H](NC(=O)c1cnc(C)o1)C(=O)N[C@@H](COC)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 | {
"ESOL (logS)": -12.240900400000005,
"LogP": -0.25207999999999564,
"Molecular Weight": 482.5340000000003,
"QED": 0.30357868613519284
} | C22H34N4O8 | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc(C)o1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[3*]OC', '[5*]N[5*]', '[4*][C@@H](CC(C)C)C([6*])=O', '[13*][C@@]1(C)CO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C[4*]', ['3', '4']], ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C[4*]', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['4', '5'... |
CC(C)C(=O)Nc1cccc(NC(=O)c2cn(C)c3ccccc23)c1 | {
"ESOL (logS)": -7.085336400000002,
"LogP": 4.025100000000002,
"Molecular Weight": 335.40700000000004,
"QED": 0.7560752185533229
} | C20H21N3O2 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cn(C)c2ccccc12'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cn(C)c2ccccc12', ['6', '16']]] |
CC[NH+](CC)C(CC)(CC)[C@@H](O)c1cc(C)c(C)cc1C | {
"ESOL (logS)": -8.606538200000001,
"LogP": 3.1287600000000015,
"Molecular Weight": 292.487,
"QED": 0.7927477644344607
} | C19H34NO+ | ['[4*]CC', '[5*][NH+]([5*])[5*]', '[4*]CC', '[4*]C(CC)(CC)[C@H]([8*])O', '[16*]c1cc(C)c(C)cc1C'] | [['[4*]CC', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]C(CC)(CC)[C@H]([8*])O', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]C(CC)(CC)[C@H]([8*])O', '[16*]c1cc(C)c(C)cc1C', ['8', '16']]] |
COCCOCC(=O)Nc1cccc(-c2nc[nH]n2)c1 | {
"ESOL (logS)": -6.9471511999999995,
"LogP": 1.0731999999999995,
"Molecular Weight": 276.29600000000005,
"QED": 0.7384162508136058
} | C13H16N4O3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1nc[nH]n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1nc[nH]n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CN1CCN(C(=S)C(=O)Nc2ccc(Br)cc2)CC1 | {
"ESOL (logS)": -3.6743364000000005,
"LogP": 1.9623999999999997,
"Molecular Weight": 342.26200000000006,
"QED": 0.7918582619026345
} | C13H16BrN3OS | ['[1*]C(=O)C(=S)N1CCN(C)CC1', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C(=S)N1CCN(C)CC1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']]] |
Cc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)n(C)n1 | {
"ESOL (logS)": -9.551298200000002,
"LogP": 4.653520000000004,
"Molecular Weight": 462.5130000000001,
"QED": 0.35735788598075685
} | C27H22N6O2 | ['[14*]c1cc(C)nn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C([6*])=O', '[7*]=Cc1n[nH]c2cc([16*])ccc12', '[7*]=Cc1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)nn1C', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C([6*])=O', '[7*]=Cc1n[nH]c2cc([16*])ccc12', ['6', '16']], ['[7*]=Cc1n[nH]c2cc([16*])ccc12', '[7*]=Cc1ccccn1'... |
Cc1cc(NC(=O)CCc2nnc(C(C)C)o2)c2ncccc2c1 | {
"ESOL (logS)": -7.436360400000002,
"LogP": 3.6209200000000026,
"Molecular Weight": 324.384,
"QED": 0.7749559386844401
} | C18H20N4O2 | ['[16*]c1cc(C)cc2cccnc12', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1nnc([14*])o1', '[8*]C(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc2cccnc12', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C(C)C', '[14*]c1nnc([14*])o1', ['8', '14']]] |
COc1cccc(NC(=O)CSc2nc(C)cc(C)c2C#N)c1 | {
"ESOL (logS)": -7.258933400000002,
"LogP": 3.309520000000002,
"Molecular Weight": 327.40900000000005,
"QED": 0.8527973543316262
} | C17H17N3O2S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(C)cc(C)c1C#N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(C)cc(C)c1C#N', ['11', '14']]] |
COCCN(CCC#N)c1ccc(C(C)=O)cc1F | {
"ESOL (logS)": -7.9033714,
"LogP": 2.394780000000001,
"Molecular Weight": 264.3,
"QED": 0.70951813265194
} | C14H17FN2O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CCC#N', '[16*]c1ccc([16*])c(F)c1', '[6*]C(C)=O'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']]] |
CCN(CC(=O)c1ccc(OC)c(N)c1)c1ccccc1 | {
"ESOL (logS)": -7.5945838000000006,
"LogP": 2.986600000000001,
"Molecular Weight": 284.359,
"QED": 0.6542225015873212
} | C17H20N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC([6*])=O', '[16*]c1ccc([16*])c(N)c1', '[3*]OC', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([6*])=O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])c(N)c1', ['6', '16']]] |
CCCC1CN(C(=O)c2ccc(O)c(Cl)c2)CCO1 | {
"ESOL (logS)": -5.247902000000002,
"LogP": 2.686700000000001,
"Molecular Weight": 283.75500000000005,
"QED": 0.9277786921281506
} | C14H18ClNO3 | ['[8*]CCC', '[5*]N1CCOC([13*])C1', '[1*]C([6*])=O', '[16*]c1ccc(O)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c(Cl)c1', ['6', '16']], ['[8*]CCC', '[5*]N1CCOC([13*])C1', ['8', '13']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC | {
"ESOL (logS)": -24.805482000000005,
"LogP": 4.3474000000000075,
"Molecular Weight": 880.1,
"QED": 0.05039207226751162
} | C49H65N7O8 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[1... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N... |
CN(Cc1ccccc1)C(=O)Cn1cnc(-c2ccccc2)cc1=O | {
"ESOL (logS)": -6.961431200000001,
"LogP": 2.568900000000001,
"Molecular Weight": 333.391,
"QED": 0.7209793829278234
} | C20H19N3O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)C[8*]', '[9*]n1cnc([14*])cc1=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc([14*])cc1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cnc([14*])cc1=O', '[16*]c1ccccc1', ['14', '16']]] |
CCOC(=O)C1=C(Nc2ccc(C)cc2)C[C@@H](c2ccccc2)N(c2ccc(C)cc2)[C@@H]1c1ccccc1 | {
"ESOL (logS)": -12.799506800000005,
"LogP": 7.925440000000007,
"Molecular Weight": 502.6580000000002,
"QED": 0.26064161820354154
} | C34H34N2O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(N[5*])C[C@@H]([13*])N([5*])[C@@H]1[13*]', '[16*]c1ccc(C)cc1', '[16*]c1ccccc1', '[16*]c1ccc(C)cc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=C(N[5*])C[C@@H]([13*])N([5*])[C@@H]1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C1=C(N[5*])C[C@@H]([13*])N([5*])[C@@H]1[13*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C(=O)C1=C(N[5*])C[C@@H]([13*])N([5*])[C@@H]1[13*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C(=O)C1=... |
COc1ccc(COP(=O)(Cc2cccc3ccccc23)OCc2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] | {
"ESOL (logS)": -15.835414200000006,
"LogP": 6.800100000000007,
"Molecular Weight": 552.4760000000003,
"QED": 0.10536225575452429
} | C27H25N2O9P | ['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[4*]C[8*]', '[3*]OP(=O)(C[8*])O[3*]', '[16*]c1cccc2ccccc12', '[4*]C[8*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[3*]OC'] | [['[3*]OP(=O)(C[8*])O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(C[8*])O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['8', '16']], ['[3*]OP(=O)(C[8*])O[... |
Cc1ccccc1NC(=O)c1cnn(Cc2ccccc2)c1 | {
"ESOL (logS)": -6.542430400000001,
"LogP": 3.4921200000000017,
"Molecular Weight": 291.354,
"QED": 0.7995044224432103
} | C18H17N3O | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CNC(=O)C1CC2CN(Cc3cccc(Cl)c3)CC1O2 | {
"ESOL (logS)": -4.6790874,
"LogP": 1.6752999999999996,
"Molecular Weight": 294.78200000000004,
"QED": 0.9220469795434351
} | C15H19ClN2O2 | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CC2CC([15*])C(C1)O2', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC2CC([15*])C(C1)O2', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CC2CC([15*])C(C1)O2', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
Cl.Nc1c(Cc2ccccc2)ccc2ccccc12 | {
"ESOL (logS)": -5.654403000000002,
"LogP": 4.434600000000002,
"Molecular Weight": 269.77500000000003,
"QED": 0.6842896365156398
} | C17H16ClN | ['Cl', '[16*]c1ccc2ccccc2c1N', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[16*]c1ccc2ccccc2c1N', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccccc1NC(=O)C(C)Sc1ccccc1N | {
"ESOL (logS)": -6.574487600000001,
"LogP": 3.6965200000000014,
"Molecular Weight": 286.40000000000003,
"QED": 0.6653904561051599
} | C16H18N2OS | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[16*]c1ccccc1N'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccccc1N', ['11', '16']]] |
CCC(CC#N)NC(=O)c1cc(Br)cn1C(C)C | {
"ESOL (logS)": -7.261463600000003,
"LogP": 3.253580000000002,
"Molecular Weight": 312.21100000000007,
"QED": 0.9070495224964189
} | C13H18BrN3O | ['[4*]C(CC)CC#N', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc(Br)cc1[14*]', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(CC)CC#N', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc(Br)cc1[14*]', ['6', '14']], ['[8*]C(C)C', '[9*]n1cc(Br)cc1[14*]', ['8', '9']]] |
COC(=O)C(CNC(=O)[C@H](N)CC(=O)O)Cc1ccccc1 | {
"ESOL (logS)": -7.103665800000001,
"LogP": -0.06349999999999811,
"Molecular Weight": 308.334,
"QED": 0.5787486637990471
} | C15H20N2O5 | ['[3*]OC', '[1*]C(=O)C(C[4*])C[8*]', '[5*]N[5*]', '[1*]C(=O)[C@H](N)CC(=O)O', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C[4*])C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@H](N)CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C[4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(C[4*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)CCn1nc(-c2cccc(Cl)c2)cc(CO)c1=O | {
"ESOL (logS)": -7.0664396000000025,
"LogP": 3.1021000000000023,
"Molecular Weight": 306.7930000000001,
"QED": 0.9232111957337322
} | C16H19ClN2O2 | ['[8*]CCC(C)C', '[9*]n1nc([14*])cc([16*])c1=O', '[16*]c1cccc(Cl)c1', '[8*]CO'] | [['[8*]CCC(C)C', '[9*]n1nc([14*])cc([16*])c1=O', ['8', '9']], ['[8*]CO', '[9*]n1nc([14*])cc([16*])c1=O', ['8', '16']], ['[9*]n1nc([14*])cc([16*])c1=O', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
Cc1nc(-c2cccc(C(=O)N(CCC(F)(F)F)CC3CC3)c2)n[nH]1 | {
"ESOL (logS)": -8.459005600000001,
"LogP": 3.5847200000000017,
"Molecular Weight": 352.36,
"QED": 0.864249355164742
} | C17H19F3N4O | ['[14*]c1n[nH]c(C)n1', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCC(F)(F)F', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[14*]c1n[nH]c(C)n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CN(C)c1ccc(/C=C\C(=O)c2ccc(NC(=O)CSc3nnc(-c4cccc([N+](=O)[O-])c4)o3)cc2)cc1 | {
"ESOL (logS)": -13.226134600000004,
"LogP": 5.337700000000004,
"Molecular Weight": 529.5780000000002,
"QED": 0.0950518121754698
} | C27H23N5O5S | ['[5*]N(C)C', '[7*]=Cc1ccc([16*])cc1', '[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N(C)C', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[7*]=Cc1ccc([16*])cc1', '[6*]C(=O)C=[7*]', ['7', '7']], ['[11... |
Cn1ccc2ccc(C(=O)Nc3ccc(C(N)=O)cc3)cc21 | {
"ESOL (logS)": -5.1422062,
"LogP": 2.5295000000000005,
"Molecular Weight": 293.326,
"QED": 0.7781252318788557
} | C17H15N3O2 | ['[16*]c1ccc2ccn(C)c2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2ccn(C)c2c1', ['6', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC1(NC(=O)CCc2ccncc2)CCCCCC1 | {
"ESOL (logS)": -6.259641200000001,
"LogP": 3.2433000000000023,
"Molecular Weight": 260.381,
"QED": 0.844389135753456
} | C16H24N2O | ['[15*]C1(C)CCCCCC1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccncc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C)CCCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccncc1', ['8', '16']]] |
COCc1ccc(CNC(=O)c2cc(C(N)=O)cs2)cc1 | {
"ESOL (logS)": -6.982842199999999,
"LogP": 1.9234000000000002,
"Molecular Weight": 304.371,
"QED": 0.8552182600457918
} | C15H16N2O3S | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cs1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', [... |
[O-][S+](c1ccccc1)C(c1ccccc1)C1(O)CCN(CCc2c[nH]c3ccc(F)cc23)CC1 | {
"ESOL (logS)": -10.937090400000004,
"LogP": 5.225500000000005,
"Molecular Weight": 476.61700000000036,
"QED": 0.3593922284638336
} | C28H29FN2O2S | ['[8*]C([8*])[S+]([O-])c1ccccc1', '[16*]c1ccccc1', '[5*]N1CCC([15*])(O)CC1', '[4*]CC[8*]', '[16*]c1c[nH]c2ccc(F)cc12'] | [['[4*]CC[8*]', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[8*]C([8*])[S+]([O-])c1ccccc1', '[5*]N1CCC([15*])(O)CC1', ['8', '15']], ['[8*]C([8*])[S+]([O-])c1ccccc1', '[16*]c1ccccc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccc(F)cc12', ['8', '16']]] |
CN(C)c1cccc(Sc2ccc(/C=C/C(=O)N3CCOCC3)c(C(F)(F)F)c2C(F)(F)F)c1 | {
"ESOL (logS)": -10.066317200000004,
"LogP": 5.813400000000004,
"Molecular Weight": 504.4960000000002,
"QED": 0.38002049692410256
} | C23H22F6N2O2S | ['[5*]N(C)C', '[16*]c1cccc([16*])c1', '[11*]S[11*]', '[7*]=Cc1ccc([16*])c([16*])c1[16*]', '[1*]C(=O)C=[7*]', '[5*]N1CCOCC1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1[16*]', '[1*]C(=O)C=[7*]', ['7', '7']], ['[8*]C(F)(F)F', '[7*]=Cc1ccc([16*])c([16*])c1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[7*]=Cc1ccc([16*])c([16*])c1[16*]', ['8', '16']], ['[11*]S[11*... |
COc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O | {
"ESOL (logS)": -13.305026800000006,
"LogP": 5.829600000000005,
"Molecular Weight": 611.6740000000004,
"QED": 0.20275916897202687
} | C34H34FN5O5 | ['[3*]OC', '[7*]=Cc1ccc([14*])nc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1c([16*])c2ccc([16*])cc2n1C', '[15*]C1CCCC1', '[14*]c1ccc(F)cn1', '[7*]=CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1ccc([14*])nc1[14*]', ['3', '14']], ['[15*]C1([15*])CCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1ccc([14*])nc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[1*]C([6*])=O... |
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(C(F)(F)F)n2-c2cccc3cccnc23)c(Cl)c1 | {
"ESOL (logS)": -9.4218194,
"LogP": 3.8659000000000017,
"Molecular Weight": 542.9520000000001,
"QED": 0.3533301471369088
} | C20H14ClF3N6O3S2 | ['[16*]c1ccc(S(N)(=O)=O)cc1Cl', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[8*]C(F)(F)F', '[16*]c1cccc2cccnc12'] | [['[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(S(N)(=O)=O)cc1Cl', ['5', '16']], ['[8*]C(F)(F)F', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1cccc2cccnc12', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', [... |
CC(Nc1cccc(N2CCOC2=O)c1)C(=O)Nc1ccccc1F | {
"ESOL (logS)": -7.302301600000001,
"LogP": 3.221400000000001,
"Molecular Weight": 343.358,
"QED": 0.874423623549604
} | C18H18FN3O3 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[10*]N1CCOC1=O', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[10*]N1CCOC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
CC(C)OC(=O)c1ncoc1-c1ccccc1C(=O)N1CCCCC1 | {
"ESOL (logS)": -6.818576000000003,
"LogP": 3.5329000000000024,
"Molecular Weight": 342.3950000000002,
"QED": 0.7948374825306836
} | C19H22N2O4 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ncoc1[14*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ncoc1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[14*]c1ncoc1[14*]', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CC(C)CC(NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCCCN=C(N)N | {
"ESOL (logS)": -18.1671154,
"LogP": 3.4714000000000027,
"Molecular Weight": 701.9569999999997,
"QED": 0.0831973092274007
} | C40H59N7O4 | ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1([15*])[15*]', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N1CC[C@@]2(C)c3cc(O)ccc3CC1C2C', '[5*]N[5*]', '[4*]CCCCCCN=C(N)N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC[C@@]2(C)c3cc(O)ccc3CC1C2C', ['4', '5']], ['[4*]CCCCCCN=... |
COc1ccc(C(=O)N2CCOC(C)(C(N)=O)C2)cn1 | {
"ESOL (logS)": -3.273793199999999,
"LogP": -0.19339999999999957,
"Molecular Weight": 279.29599999999994,
"QED": 0.8269325403639488
} | C13H17N3O4 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N1CCOC([13*])(C)C1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])(C)C1', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[6*]C(N)=O', '[5*]N1CCOC([13*])(C)C1', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
O=C(NCc1cncc2cccnc12)N1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1CO | {
"ESOL (logS)": -8.252950400000003,
"LogP": 4.431400000000004,
"Molecular Weight": 514.3820000000002,
"QED": 0.49957522050309955
} | C22H16F6N4O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cncc2cccnc12', '[10*]N1C(=O)O[C@H]([13*])[C@@H]1[13*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[10*]N1C(=O)O[C@H]([13*])[C@@H]1[13*]', ['1', '10']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CO', '[10*]N1C(=O)O[C@H]([13*])[C@@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1cncc2cccnc12', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1... |
Cc1ccc(OCc2nc(CC(=O)NCC3CC3)cs2)cc1 | {
"ESOL (logS)": -8.604349800000001,
"LogP": 3.0992200000000016,
"Molecular Weight": 316.426,
"QED": 0.853750249590929
} | C17H20N2O2S | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']... |
CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | {
"ESOL (logS)": -63.43615439999998,
"LogP": 1.6156999999999753,
"Molecular Weight": 1838.1070000000002,
"QED": 0.02204970914449076
} | C86H128N14O28S | ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OS(=O)(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[C@H]([4*])C(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCCCCCCCCCCCCCC(=O)O', '[5*]N[5*]', ['1',... |
Cn1c(O)cc(=O)nc1SCC(=O)Nc1ccccc1 | {
"ESOL (logS)": -4.8447794,
"LogP": 1.2167000000000001,
"Molecular Weight": 291.332,
"QED": 0.6533112114819206
} | C13H13N3O3S | ['[14*]c1nc(=O)cc(O)n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[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', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(=O)cc(O)n1C', ['11', '14']]] |
NCCOC(=O)NC(c1ccc(NC(=O)C(F)(F)F)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -14.175847600000003,
"LogP": 5.855300000000002,
"Molecular Weight": 651.4530000000003,
"QED": 0.15527609998488665
} | C26H24F6N3O8P | ['[4*]CCN', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[3*]OP(=O)(O[3*])C([4*])[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C(F)(F)F', '[16*]c1ccccc1', '[16*]c1ccccc1', 'O=C(O)C(F)(F)F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCN', ['3', '4']], ['[3*]OP(=O)(O[3*])C([4*])[8*]', '[16*]c1ccccc1', ['3', '16']], ['[3*]OP(=O)(O[3*])C([4*])[8*]', '[16*]c1ccccc1', ['3', '16']], ['[3*]OP(=O)(O[3*... |
CC1CCCN(C(=O)CC2CSc3nc(C(C)(C)C)cc(=O)n32)C1 | {
"ESOL (logS)": -4.9437060000000015,
"LogP": 2.8362000000000016,
"Molecular Weight": 349.5000000000001,
"QED": 0.7705967939849506
} | C18H27N3O2S | ['[5*]N1CCCC(C)C1', '[1*]C(=O)CC1CSc2nc([14*])cc(=O)n21', '[8*]C(C)(C)C'] | [['[1*]C(=O)CC1CSc2nc([14*])cc(=O)n21', '[5*]N1CCCC(C)C1', ['1', '5']], ['[8*]C(C)(C)C', '[1*]C(=O)CC1CSc2nc([14*])cc(=O)n21', ['8', '14']]] |
O=c1c2c3c(sc2nc(SCc2cc(=O)n4ccsc4n2)n1-c1ccccc1C(F)(F)F)CCCCC3 | {
"ESOL (logS)": -9.5228756,
"LogP": 6.096600000000003,
"Molecular Weight": 560.6479999999999,
"QED": 0.15105431233774108
} | C25H19F3N4O2S3 | ['[9*]n1c([14*])nc2sc3c(c2c1=O)CCCCC3', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1cc(=O)n2ccsc2n1', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cc(=O)n2ccsc2n1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1c([14*])nc2sc3c(c2c1=O)CCCCC3', '[16*]c1ccccc1[16*]', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2sc3c(c2c1=O)CCCCC3', ['11', '14']]] |
CCCc1c(OCCCOc2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12 | {
"ESOL (logS)": -12.878649800000003,
"LogP": 5.274100000000004,
"Molecular Weight": 437.4140000000001,
"QED": 0.43512760777928444
} | C22H22F3NO5 | ['[8*]CCC', '[14*]c1noc2c([16*])c([16*])ccc12', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]CC(=O)O', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1noc2c([16*])c([16*])ccc12', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C(F)(F)F', '[14*]c1noc2c([16*])c([16*])ccc12', ['8', '14']], ['[8*]CCC', '[14*]c1noc2c([16*])c([16*])ccc12', ['8'... |
Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3nc(N4C[C@@H](N)C[C@@H](N)C4)nc(N4CC[C@H](O)[C@H](CN)C4)n3)cc2O)cc1 | {
"ESOL (logS)": -11.539177400000002,
"LogP": 2.0353200000000014,
"Molecular Weight": 688.8590000000002,
"QED": 0.14095349008517302
} | C34H44N10O4S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc([16*])c(O)c1', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N1C[C@H](N)C[C@H](N)C1', '[5*]N1CC[C@H](O)[C@H]([15*])C1', '[8*]CN'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1C[C@H](N)C[C@H](N)C1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CC[C@H](O)[C@H]([15*])C1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14... |
Cc1ccc(CN(C)C(=O)c2ccc(-n3cncn3)cc2)o1 | {
"ESOL (logS)": -5.8450256000000005,
"LogP": 2.44092,
"Molecular Weight": 296.33000000000004,
"QED": 0.7415110302854827
} | C16H16N4O2 | ['[14*]c1ccc(C)o1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C(/C=C/C(O)Cc1ccccc1)CCc1ccccc1 | {
"ESOL (logS)": -8.6695784,
"LogP": 3.3481000000000023,
"Molecular Weight": 280.367,
"QED": 0.7897270664708139
} | C19H20O2 | ['[7*]=CC(=O)CC[8*]', '[7*]=CC(O)C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[7*]=CC(=O)CC[8*]', '[7*]=CC(O)C[8*]', ['7', '7']], ['[7*]=CC(O)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[7*]=CC(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)CC1CCCCN1C(=O)c1cc(C)c(C)s1 | {
"ESOL (logS)": -5.468831,
"LogP": 2.922740000000001,
"Molecular Weight": 295.404,
"QED": 0.8055153319185092
} | C15H21NO3S | ['[3*]OC', '[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[14*]c1cc(C)c(C)s1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)c(C)s1', ['6', '14']], ['[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
CCN1CCN(C(=O)c2cnc(Cc3ccc(F)cc3)s2)CC1 | {
"ESOL (logS)": -6.273219400000001,
"LogP": 2.6507000000000014,
"Molecular Weight": 333.4320000000001,
"QED": 0.8629995947022303
} | C17H20FN3OS | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[8*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(=O)n1c2cccc(Cl)c2c2cc(-c3ccc(Br)cc3)nnc21 | {
"ESOL (logS)": -6.156435600000001,
"LogP": 5.327500000000002,
"Molecular Weight": 400.663,
"QED": 0.43385690055644327
} | C18H11BrClN3O | ['[14*]c1cc2c3c(Cl)cccc3n(C(C)=O)c2nn1', '[16*]c1ccc(Br)cc1'] | [['[14*]c1cc2c3c(Cl)cccc3n(C(C)=O)c2nn1', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
CCCCN(CCCC)C(=O)c1cc(C)n(-c2cc(OCC(=O)Nc3ccccc3F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1 | {
"ESOL (logS)": -17.500393200000005,
"LogP": 5.939120000000006,
"Molecular Weight": 669.798,
"QED": 0.17178938197472515
} | C38H44FN5O5 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCCC', '[1*]C([6*])=O', '[9*]n1nc([14*])cc1C', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1F', '[1*]C([6*])=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', ... |
CCOC(=O)c1cnn(C(CC)CC)c1C(F)F | {
"ESOL (logS)": -7.7456158,
"LogP": 3.358500000000002,
"Molecular Weight": 260.284,
"QED": 0.7365471003968543
} | C12H18F2N2O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', '[8*]C(CC)CC', '[8*]C(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]C(CC)CC', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[8*]C(F)F', '[9*]n1ncc([16*])c1[14*]', ['8', '14']]] |
COc1ccc(COC(=O)Cc2c(C)nc(C)[nH]c2=O)cc1 | {
"ESOL (logS)": -6.0776272,
"LogP": 1.68124,
"Molecular Weight": 302.33000000000004,
"QED": 0.8498698963120167
} | C16H18N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1c(C)nc(C)[nH]c1=O'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nc(C)[nH]c1=O', ['8', '16']]] |
C/C(=C/n1cc(C)cc(Br)c1=O)c1nnn[nH]1 | {
"ESOL (logS)": -3.6736951999999996,
"LogP": 1.4503199999999998,
"Molecular Weight": 296.12799999999993,
"QED": 0.9096772700913467
} | C10H10BrN5O | ['C/C(=C/n1cc(C)cc(Br)c1=O)c1nnn[nH]1'] | [] |
C[C@H]1CN(CCC(=O)NC(C)(C)C)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2 | {
"ESOL (logS)": -5.895249800000001,
"LogP": 3.2212000000000014,
"Molecular Weight": 344.49900000000014,
"QED": 0.8851010949366437
} | C21H32N2O2 | ['[5*]N1C[C@H](C)[C@@]2(C)C[C@H]1Cc1ccc(O)cc12', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1C[C@H](C)[C@@]2(C)C[C@H]1Cc1ccc(O)cc12', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']]] |
COCc1nc2cc(Br)cnc2n1CCCO | {
"ESOL (logS)": -6.090205200000001,
"LogP": 1.7226,
"Molecular Weight": 300.15600000000006,
"QED": 0.9131889230915651
} | C11H14BrN3O2 | ['[3*]OC', '[4*]C[8*]', '[9*]n1c([14*])nc2cc(Br)cnc21', '[8*]CCCO'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[8*]CCCO', '[9*]n1c([14*])nc2cc(Br)cnc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2cc(Br)cnc21', ['8', '14']]] |
Cc1ccc(N/N=C(\C#N)C(=N)S)c(C)c1 | {
"ESOL (logS)": -4.614588100000001,
"LogP": 2.50199,
"Molecular Weight": 232.31200000000004,
"QED": 0.32409527107062164
} | C11H12N4S | ['Cc1ccc(N/N=C(\\C#N)C(=N)S)c(C)c1'] | [] |
Cc1ccc(SC(C)C(=O)OC2CC3CCC(C2)N3C)cc1.O=C(O)/C=C\C(=O)O | {
"ESOL (logS)": -8.566527,
"LogP": 3.3558200000000014,
"Molecular Weight": 435.54200000000014,
"QED": 0.39823678248675454
} | C22H29NO6S | ['[16*]c1ccc(C)cc1', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[15*]C1CC2CCC(C1)N2C', '[7*]=CC(=O)O', '[7*]=CC(=O)O'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CC2CCC(C1)N2C', ['3', '15']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[7*]=CC(=O)O', '[7*]=CC(=O)O', ['7', '7']], ['[11*]S[11*]', '[16*]c1ccc(C)cc1', ['11', '16']]] |
COc1ccc(Br)cc1CN1CCN(c2ncccn2)CC1 | {
"ESOL (logS)": -6.341242800000001,
"LogP": 2.5699000000000005,
"Molecular Weight": 363.25900000000007,
"QED": 0.8353725659107388
} | C16H19BrN4O | ['[3*]OC', '[16*]c1ccc(Br)cc1[16*]', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[3*]OC', '[16*]c1ccc(Br)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1[16*]', ['8', '16']]] |
CC(C)(C)OC(=O)NC1(C(=O)N2CC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H](CCc3ccccc3)C2)CCCCC1 | {
"ESOL (logS)": -12.179910600000003,
"LogP": 6.105200000000007,
"Molecular Weight": 587.6829999999998,
"QED": 0.42446185428584304
} | C32H40F3N3O4 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCCC1', '[1*]C([6*])=O', '[5*]N1CC(=O)N([10*])[C@@H]([13*])C1', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC(=O)N([10*])[C@@H]([13*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', ['6', '15']], ['[8*]C[8*]... |
COc1cc(SC)ccc1C(=O)OC(C)C(=O)NC1CCCC1 | {
"ESOL (logS)": -7.879490200000001,
"LogP": 3.021200000000001,
"Molecular Weight": 337.44100000000014,
"QED": 0.6384065769805474
} | C17H23NO4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[11*]SC', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[11*]SC', '[16... |
COc1ccccc1NS(=O)(=O)c1cccc(S(=O)(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)c1 | {
"ESOL (logS)": -10.667473200000003,
"LogP": 3.421400000000002,
"Molecular Weight": 539.6760000000003,
"QED": 0.5254648726661376
} | C24H33N3O7S2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(S([12*])(=O)=O)c1', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(S([12*])(=O)=O)c1', ['5', '12']], ['[5*]N[5*]', '[12*]S... |
Nc1ccc2c(c1)oc(=O)n2CCOc1ccccc1Cl | {
"ESOL (logS)": -6.1260776,
"LogP": 2.9091000000000014,
"Molecular Weight": 304.73299999999995,
"QED": 0.7523751977450566
} | C15H13ClN2O3 | ['[9*]n1c(=O)oc2cc(N)ccc21', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccccc1Cl'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[4*]CC[8*]', '[9*]n1c(=O)oc2cc(N)ccc21', ['8', '9']]] |
COc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1O | {
"ESOL (logS)": -3.9981730000000004,
"LogP": 2.291000000000001,
"Molecular Weight": 316.26500000000004,
"QED": 0.42261914549637225
} | C16H12O7 | ['[3*]OC', '[14*]c1cc(=O)c2c(O)cc([16*])c(O)c2o1', '[16*]c1ccc(O)c(O)c1'] | [['[3*]OC', '[14*]c1cc(=O)c2c(O)cc([16*])c(O)c2o1', ['3', '16']], ['[14*]c1cc(=O)c2c(O)cc([16*])c(O)c2o1', '[16*]c1ccc(O)c(O)c1', ['14', '16']]] |
OC(CNc1cccc(F)c1)COc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -7.2267969999999995,
"LogP": 2.4062,
"Molecular Weight": 305.305,
"QED": 0.8580230056660452
} | C16H16FNO4 | ['[4*]CC(O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(F)c1', '[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']]] |
COC(=O)c1cc(-c2cc(Cl)c(Cl)cc2O)nn1CCO | {
"ESOL (logS)": -5.800243000000002,
"LogP": 2.3414000000000006,
"Molecular Weight": 331.1550000000001,
"QED": 0.840303205688495
} | C13H12Cl2N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', '[16*]c1cc(Cl)c(Cl)cc1O', '[8*]CCO'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[8*]CCO', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1cc(Cl)c(Cl)cc1O', ['14', '16']]] |
COc1cc2ncnc(Nc3cccc(I)c3)c2cc1OC | {
"ESOL (logS)": -7.445684200000002,
"LogP": 3.9952000000000023,
"Molecular Weight": 407.2110000000001,
"QED": 0.6632510283834232
} | C16H14IN3O2 | ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1cccc(I)c1', '[3*]OC'] | [['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(I)c1', ['5', '16']]] |
O=C(CCNCC12CC(CN1)C2)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 | {
"ESOL (logS)": -8.770166000000001,
"LogP": 2.7357000000000005,
"Molecular Weight": 454.6250000000002,
"QED": 0.4105940810717864
} | C22H26N6OS2 | ['[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C12CC(CN1)C2', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCNC2', '[14*]c1nc2cnccc2s1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCNC2', ['5', '14']], ['[4*]C[8*]', '[15*]C12CC(CN1)C2', ['8', '13']], ['[14*]c1nc2cnccc2s1', '[14*]c1sc2c(c1[16*])CCNC2', ['14', '16']]] |
O=S(CCNc1ncnc2cc(F)c(F)cc12)c1ccccc1 | {
"ESOL (logS)": -7.247301600000002,
"LogP": 3.1277000000000017,
"Molecular Weight": 333.36300000000006,
"QED": 0.7793246206733632
} | C16H13F2N3OS | ['[4*]CCS(=O)c1ccccc1', '[5*]N[5*]', '[14*]c1ncnc2cc(F)c(F)cc12'] | [['[4*]CCS(=O)c1ccccc1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2cc(F)c(F)cc12', ['5', '14']]] |
Cc1cccc(OCCOc2cccn(CCC#N)c2=O)c1 | {
"ESOL (logS)": -8.132486400000001,
"LogP": 2.528200000000001,
"Molecular Weight": 298.34200000000004,
"QED": 0.7368064072026816
} | C17H18N2O3 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[9*]n1cccc([16*])c1=O', '[8*]CCC#N'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[3*]O[3*]', '[9*]n1cccc([16*])c1=O', ['3', '16']], ['[8*]CCC#N', '[9*]n1cccc([16*])c1=O', ['8', '9']]] |
CC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2c(N)n[nH]c12 | {
"ESOL (logS)": -4.0906302,
"LogP": 2.1519999999999997,
"Molecular Weight": 302.721,
"QED": 0.7092240259634204
} | C14H11ClN4O2 | ['[6*]C(C)=O', '[9*]n1cc([16*])c2[nH]nc(N)c2c1=O', '[16*]c1ccc(Cl)cc1'] | [['[6*]C(C)=O', '[9*]n1cc([16*])c2[nH]nc(N)c2c1=O', ['6', '16']], ['[9*]n1cc([16*])c2[nH]nc(N)c2c1=O', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
Cc1c(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1 | {
"ESOL (logS)": -4.5324068,
"LogP": 0.7457999999999994,
"Molecular Weight": 429.44400000000013,
"QED": 0.5087235107230786
} | C21H19N9O2 | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ccc(C#N)cn1', '[14*]c1nn2cccc2c(=O)[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc(C#N)cn1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[14*]c1nn2cccc2c(=O)[nH]1', ['9', '14']]] |
CCOC(=O)c1ccc(N(C)C)c(Br)c1 | {
"ESOL (logS)": -5.2451144,
"LogP": 2.6918000000000006,
"Molecular Weight": 272.14199999999994,
"QED": 0.7922010857137705
} | C11H14BrNO2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(Br)c1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N(C)C', '[16*]c1ccc([16*])c(Br)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Br)c1', ['6', '16']]] |
COc1ccccc1C(=O)N1CCC(C(=O)Nc2ccccc2)CC1 | {
"ESOL (logS)": -6.641366400000001,
"LogP": 3.1861000000000015,
"Molecular Weight": 338.40700000000004,
"QED": 0.9313101507664527
} | C20H22N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CNn1ncc2c(N(CCO)CCO)ccc(N)c21 | {
"ESOL (logS)": -4.9361294,
"LogP": -0.4172000000000002,
"Molecular Weight": 265.317,
"QED": 0.5295723389254741
} | C12H19N5O2 | ['[16*]c1ccc(N)c2c1cnn2NC', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]CCO'] | [['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(N)c2c1cnn2NC', ['5', '16']]] |
O=c1ccc2cc(S(=O)(=O)Nc3ccc(C4(O)CSC(=S)N4Cc4cccnc4)cc3)ccc2o1 | {
"ESOL (logS)": -9.189638600000002,
"LogP": 3.6678000000000024,
"Molecular Weight": 525.6330000000003,
"QED": 0.2875672290699476
} | C24H19N3O5S3 | ['[12*]S(=O)(=O)c1ccc2oc(=O)ccc2c1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1C(=S)SCC1([13*])O', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]N1C(=S)SCC1([13*])O', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2oc(=O)ccc2c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[5*]N1C(=S)SCC1([13*])O', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
Clc1ccc2c(N3CCOCC3)ccnc2c1 | {
"ESOL (logS)": -3.6406446,
"LogP": 2.724800000000001,
"Molecular Weight": 248.71299999999997,
"QED": 0.7760482045645712
} | C13H13ClN2O | ['[16*]c1ccnc2cc(Cl)ccc12', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']]] |
O=C(NCCn1cncn1)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1 | {
"ESOL (logS)": -10.912274200000002,
"LogP": 4.000600000000002,
"Molecular Weight": 530.9510000000001,
"QED": 0.3127913092779168
} | C26H20ClFN8O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cncn1', '[9*]n1nc([14*])cc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c(Cl)cc1F', '[14*]c1ccccn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(Cl)cc1F', ['6', '16']], ['[4*]CC[8*]', ... |
CCCCc1nc2ccc(F)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1 | {
"ESOL (logS)": -13.522906400000007,
"LogP": 6.638940000000006,
"Molecular Weight": 532.6410000000003,
"QED": 0.22985959402356296
} | C29H29FN4O3S | ['[8*]CCCC', '[9*]n1c([14*])nc2ccc(F)cc21', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N[5*]', '[14*]c1onc(C)c1C'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[14*]c1onc(C)c1C', ['5', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccc(F)cc21', ['8', '9']], ['[8*]CCCC', '[9*]n1c([14*])nc2ccc(F)cc21', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[12*]S(=O)(=O)c1cc... |
Cc1cc2cc3c(cc2c(-c2ccc(N)cc2)n1)OCO3 | {
"ESOL (logS)": -4.193833800000001,
"LogP": 3.5211200000000016,
"Molecular Weight": 278.31100000000004,
"QED": 0.6918446458405183
} | C17H14N2O2 | ['[14*]c1nc(C)cc2cc3c(cc12)OCO3', '[16*]c1ccc(N)cc1'] | [['[14*]c1nc(C)cc2cc3c(cc12)OCO3', '[16*]c1ccc(N)cc1', ['14', '16']]] |
O=C(c1cccs1)N1CCN(Cc2ccc(F)cc2)CC1 | {
"ESOL (logS)": -5.5416940000000015,
"LogP": 2.845200000000001,
"Molecular Weight": 304.39000000000004,
"QED": 0.8703554885498229
} | C16H17FN2OS | ['[1*]C([6*])=O', '[14*]c1cccs1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1cc(-c2nnc3n2CCCCCCC3)c(C)n1-c1ccccc1 | {
"ESOL (logS)": -6.191016600000001,
"LogP": 4.859240000000004,
"Molecular Weight": 334.467,
"QED": 0.670767657520707
} | C21H26N4 | ['[9*]n1c(C)cc([16*])c1C', '[14*]c1nnc2n1CCCCCCC2', '[16*]c1ccccc1'] | [['[9*]n1c(C)cc([16*])c1C', '[16*]c1ccccc1', ['9', '16']], ['[14*]c1nnc2n1CCCCCCC2', '[9*]n1c(C)cc([16*])c1C', ['14', '16']]] |
NCCCCCCCCCc1ccccn1 | {
"ESOL (logS)": -9.755737000000002,
"LogP": 3.313500000000002,
"Molecular Weight": 220.36,
"QED": 0.6483828788162159
} | C14H24N2 | ['[8*]CCCCCCCCCN', '[14*]c1ccccn1'] | [['[8*]CCCCCCCCCN', '[14*]c1ccccn1', ['8', '14']]] |
Cn1cc(COC(=O)c2cc(N)c(Cl)c(Cl)c2)cn1 | {
"ESOL (logS)": -5.204542,
"LogP": 2.6661,
"Molecular Weight": 300.14500000000004,
"QED": 0.6985796284647193
} | C12H11Cl2N3O2 | ['[16*]c1cnn(C)c1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(N)c(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cc(N)c(Cl)c(Cl)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
COCCC(=O)Nc1ccc(NCc2ccccc2)c(Cl)c1 | {
"ESOL (logS)": -9.140657800000001,
"LogP": 3.927100000000002,
"Molecular Weight": 318.8040000000001,
"QED": 0.813014120940833
} | C17H19ClN2O2 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)CC[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(OCCn2c(=O)cnc3ccccc32)cc1 | {
"ESOL (logS)": -6.027897000000001,
"LogP": 2.783920000000001,
"Molecular Weight": 280.32700000000006,
"QED": 0.7378424876114448
} | C17H16N2O2 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1c(=O)cnc2ccccc21'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CC[8*]', '[9*]n1c(=O)cnc2ccccc21', ['8', '9']]] |
Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CC(C)OC(C)C2)cc1 | {
"ESOL (logS)": -6.486576400000001,
"LogP": 0.4523200000000005,
"Molecular Weight": 384.4540000000001,
"QED": 0.7148550929644578
} | C17H24N2O6S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CC(C)OC(C)C1'] | [['[1*]C(=O)C[4*]', '[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(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']]] |
Cc1cnn(CCC(=O)N(C)Cc2cnn(C)c2)c1 | {
"ESOL (logS)": -5.443683399999999,
"LogP": 0.9737199999999995,
"Molecular Weight": 261.329,
"QED": 0.8056997291832444
} | C13H19N5O | ['[9*]n1cc(C)cn1', '[1*]C(=O)CC[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1cc(C)cn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CC(C)Cn1c(N)c(C(=O)CSc2nnnn2C)c(=O)n(C)c1=O | {
"ESOL (logS)": -5.227860600000001,
"LogP": -0.7162999999999986,
"Molecular Weight": 353.40800000000013,
"QED": 0.5318190878021097
} | C13H19N7O3S | ['[8*]CC(C)C', '[9*]n1c(N)c([16*])c(=O)n(C)c1=O', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1nnnn1C'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[9*]n1c(N)c([16*])c(=O)n(C)c1=O', ['6', '16']], ['[8*]CC(C)C', '[9*]n1c(N)c([16*])c(=O)n(C)c1=O', ['8', '9']], ['[11*]S[11*]', '[14*]c1nnnn1C', ['11', '14']]] |
O=C(CCC(=O)c1cccs1)Nc1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -7.818529000000002,
"LogP": 4.1422000000000025,
"Molecular Weight": 311.765,
"QED": 0.8434234839410445
} | C14H11ClFNO2S | ['[1*]C(=O)CCC([6*])=O', '[14*]c1cccs1', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[1*]C(=O)CCC([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
Cn1nc(C2NCCc3c(F)cccc32)c2ccccc21 | {
"ESOL (logS)": -3.917195800000001,
"LogP": 2.9475000000000016,
"Molecular Weight": 281.334,
"QED": 0.742971005239363
} | C17H16FN3 | ['Cn1nc(C2NCCc3c(F)cccc32)c2ccccc21'] | [] |
O=C(c1c(Oc2ccccc2)n(-c2ccccc2)c2ccccc12)N1CCNC(CO)C1 | {
"ESOL (logS)": -8.140857800000003,
"LogP": 3.829100000000002,
"Molecular Weight": 427.5040000000002,
"QED": 0.5081056127876686
} | C26H25N3O3 | ['[1*]C([6*])=O', '[9*]n1c([14*])c([16*])c2ccccc21', '[3*]O[3*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N1CCNC([13*])C1', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N1CCNC([13*])C1', ['1', '5']], ['[3*]O[3*]', '[9*]n1c([14*])c([16*])c2ccccc21', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1c([14*])c([16*])c2ccccc21', ['6', '16']], ['[8*]CO', '[5*]N1CCNC([13*])C1', ['8', '13']], ['[9*]n1c([14*])c([16*])c2ccccc21', '[16*]... |
Cc1ccccc1OCC(=O)Nc1c(C)cccc1C | {
"ESOL (logS)": -6.558429600000002,
"LogP": 3.629360000000002,
"Molecular Weight": 269.344,
"QED": 0.9200792772557808
} | C17H19NO2 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1c(C)cccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']]] |
COC(=O)Cn1c(-c2cccc(F)c2)nc2cccnc21 | {
"ESOL (logS)": -5.0172756,
"LogP": 2.4104,
"Molecular Weight": 285.278,
"QED": 0.6933895818003715
} | C15H12FN3O2 | ['[3*]OC', '[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2cccnc21', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2cccnc21', ['8', '9']], ['[9*]n1c([14*])nc2cccnc21', '[16*]c1cccc(F)c1', ['14', '16']]] |
CC(=O)Nc1ccc(F)c(C(=O)OCc2nc(C)c(C)s2)c1 | {
"ESOL (logS)": -6.427735400000001,
"LogP": 3.2144400000000015,
"Molecular Weight": 322.361,
"QED": 0.8776981333313103
} | C15H15FN2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc(C)c(C)s1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(C)c(C)s1', ['8', '14']]] |
O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12 | {
"ESOL (logS)": -3.5691502,
"LogP": 2.871200000000001,
"Molecular Weight": 254.24099999999999,
"QED": 0.700091545915688
} | C15H10O4 | ['[14*]c1cc(=O)c2ccc(O)cc2o1', '[16*]c1ccc(O)cc1'] | [['[14*]c1cc(=O)c2ccc(O)cc2o1', '[16*]c1ccc(O)cc1', ['14', '16']]] |
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