smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCC(C)N(C)C(=O)c1ccc(C(=O)OC)cc1 | {
"ESOL (logS)": -5.6242529999999995,
"LogP": 2.3437,
"Molecular Weight": 249.31,
"QED": 0.7694005299864937
} | C14H19NO3 | ['[4*]C(C)CC', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)CC', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCN1CCN(Cc2ccc(C#N)cc2F)C(=O)C1=O | {
"ESOL (logS)": -4.128245,
"LogP": 0.88808,
"Molecular Weight": 275.283,
"QED": 0.7694358983487967
} | C14H14FN3O2 | ['[8*]CC', '[10*]N1CCN([10*])C(=O)C1=O', '[8*]C[8*]', '[16*]c1ccc(C#N)cc1F'] | [['[8*]CC', '[10*]N1CCN([10*])C(=O)C1=O', ['8', '10']], ['[8*]C[8*]', '[10*]N1CCN([10*])C(=O)C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(C#N)cc1F', ['8', '16']]] |
Cc1nccn1[C@@H]1CC[C@@H](N(C)S(=O)(=O)c2ccccc2F)[C@H]1O | {
"ESOL (logS)": -5.6761014,
"LogP": 1.71572,
"Molecular Weight": 353.41900000000004,
"QED": 0.9080339824933249
} | C16H20FN3O3S | ['[9*]n1ccnc1C', '[15*][C@@H]1CC[C@@H]([15*])C1O', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1F'] | [['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1F', ['5', '12']], ['[5*]N([5*])C', '[15*][C@@H]1CC[C@@H]([15*])C1O', ['5', '15']], ['[9*]n1ccnc1C', '[15*][C@@H]1CC[C@@H]([15*])C1O', ['9', '15']]] |
CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C(=O)[C@H]4O[C@]43[C@]12C | {
"ESOL (logS)": -6.733091800000004,
"LogP": 4.629100000000005,
"Molecular Weight": 466.5740000000003,
"QED": 0.4666447356169173
} | C28H34O6 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H]([15*])C(=O)[C@H]4O[C@]43[C@]12C', '[16*]c1ccoc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H]([15*])C(=O)[C@H]4O[C@]43[C@]12C', ['3', '15']], ['[15*][C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H]([15*])C(=O)[C@H]4O[C@]43[C@]12C', '[16*]c1ccoc1', ['15', '16']]] |
O=c1[nH]ccc2c3[nH]c(-c4cccc(Cl)c4)nc3c3ccc(F)cc3c12 | {
"ESOL (logS)": -5.732202800000003,
"LogP": 5.017100000000002,
"Molecular Weight": 363.7790000000001,
"QED": 0.4107950575047744
} | C20H11ClFN3O | ['[14*]c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2[nH]1', '[16*]c1cccc(Cl)c1'] | [['[14*]c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2[nH]1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
CC(C(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccccc1 | {
"ESOL (logS)": -7.538488600000002,
"LogP": 3.6300000000000026,
"Molecular Weight": 427.3530000000001,
"QED": 0.7490489558621424
} | C19H20Cl2N2O3S | ['[1*]C(=O)C([8*])C', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cc(Cl)cc(Cl)c1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cc(Cl)cc(Cl)c1', ['5', '12']], ['[1*]C(=O)C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(Oc1ccc(Cl)cc1)C(=O)NCc1ccoc1 | {
"ESOL (logS)": -7.243534000000002,
"LogP": 3.4068000000000014,
"Molecular Weight": 293.75,
"QED": 0.9189300129691855
} | C15H16ClNO3 | ['[1*]C(=O)C([4*])(C)C', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccoc1'] | [['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
COC(=O)c1ccsc1NC(=O)c1csc2ccccc12 | {
"ESOL (logS)": -6.1528952000000015,
"LogP": 4.001700000000002,
"Molecular Weight": 317.391,
"QED": 0.7428266009826581
} | C15H11NO3S2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1csc2ccccc12'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1csc2ccccc12', ['6', '16']]] |
[NH3+]CCSCCOc1ccc(Cl)cc1 | {
"ESOL (logS)": -6.5922442,
"LogP": 1.6939000000000004,
"Molecular Weight": 232.75600000000003,
"QED": 0.75841883126052
} | C10H15ClNOS+ | ['[4*]CC[NH3+]', '[11*]S[11*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CC[NH3+]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']]] |
CCOc1cccc(CNC(=O)c2cccnc2N)c1 | {
"ESOL (logS)": -6.081459,
"LogP": 1.9925,
"Molecular Weight": 271.32,
"QED": 0.8715072876654812
} | C15H17N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1N', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1ccc(-c2cc(F)cc(Cl)c2)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3cccnn3)ccc21 | {
"ESOL (logS)": -10.262474400000004,
"LogP": 5.049600000000004,
"Molecular Weight": 536.9720000000002,
"QED": 0.3256189378134576
} | C26H18ClFN4O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1cc(F)cc(Cl)c1', '[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', '[5*]N[5*]', '[14*]c1cccnn1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[5*]N[5*]', '[14*]c1cccnn1', ['5', '14']], ['[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1cc(F)cc(Cl)c1', ['16... |
COc1ccc(S(=O)(=O)Nc2ccc3oc4ncccc4c(=O)c3c2)cc1OC | {
"ESOL (logS)": -7.559318600000003,
"LogP": 3.159200000000001,
"Molecular Weight": 412.4230000000002,
"QED": 0.5017304208000107
} | C20H16N2O6S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[16*]c1ccc2oc3ncccc3c(=O)c2c1', '[3*]OC'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2oc3ncccc3c(=O)c2c1', ['5', '16']]] |
O=C(N/N=C\c1ccccc1)c1sccc1-n1cccc1 | {
"ESOL (logS)": -6.381976400000001,
"LogP": 3.3027000000000015,
"Molecular Weight": 295.367,
"QED": 0.5823678611638204
} | C16H13N3OS | ['[6*]C(=O)N/N=C\\c1ccccc1', '[14*]c1sccc1[16*]', '[9*]n1cccc1'] | [['[6*]C(=O)N/N=C\\c1ccccc1', '[14*]c1sccc1[16*]', ['6', '14']], ['[9*]n1cccc1', '[14*]c1sccc1[16*]', ['9', '16']]] |
COc1cc(N2C(=O)C(O)C2c2ccc3c(c2)OCO3)cc(OC)c1OC | {
"ESOL (logS)": -6.517475200000002,
"LogP": 1.8899,
"Molecular Weight": 373.3610000000002,
"QED": 0.8011157391865473
} | C19H19NO7 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[10*]N1C(=O)C(O)C1[13*]', '[16*]c1ccc2c(c1)OCO2', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[10*]N1C(=O)C(O)C1[13*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['10', '16']], ['[10*]N1C(=O)C(O)C1[13*]', '[16*]c1ccc2c(c1)OCO2... |
Cc1nc2ccc(NC(=O)CCCc3ccc4c(c3)CC(=O)N4)cc2o1 | {
"ESOL (logS)": -7.573316600000002,
"LogP": 3.592220000000002,
"Molecular Weight": 349.39000000000004,
"QED": 0.7370944448744394
} | C20H19N3O3 | ['[16*]c1ccc2nc(C)oc2c1', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[16*]c1ccc2c(c1)CC(=O)N2'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2nc(C)oc2c1', ['5', '16']], ['[1*]C(=O)CCC[8*]', '[16*]c1ccc2c(c1)CC(=O)N2', ['8', '16']]] |
Cc1c(CC(=O)O)c2cc(OC(=O)CCC(=O)OC(C)c3ccccc3)ccc2n1C(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -13.092037800000004,
"LogP": 5.908720000000006,
"Molecular Weight": 547.9910000000001,
"QED": 0.20467070632784942
} | C30H26ClNO7 | ['[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', '[8*]CC(=O)O', '[3*]O[3*]', '[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', '[4*]C([8*])C', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[3*]O[3*]', '[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', ['3', '16']], ['[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[8*]CC(=O)O', '[6*]C(=... |
Cc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)nc2)c2ccc(C#N)cc12 | {
"ESOL (logS)": -7.825288000000002,
"LogP": 4.523800000000002,
"Molecular Weight": 425.3700000000001,
"QED": 0.5184530418698485
} | C21H14F3N5O2 | ['[16*]c1ccoc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nc([14*])c2cc(C#N)ccc21', '[8*]C[8*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])c2cc(C#N)ccc21', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']], ['[8*]C[8*]', '[9*]n1nc([14*])c2cc(C#N)ccc21', ['8', '9']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '14']], ['[8*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']]... |
COC(=O)c1ccc(Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)cc1 | {
"ESOL (logS)": -7.703400600000001,
"LogP": 3.378400000000001,
"Molecular Weight": 381.4530000000001,
"QED": 0.6866082537340412
} | C21H19NO4S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc(S(N)(=O)=O)cc1', ['16', '16']]] |
O=Cc1ccccc1Oc1ncnc2sccc12 | {
"ESOL (logS)": -5.3955162,
"LogP": 3.296100000000001,
"Molecular Weight": 256.286,
"QED": 0.6745817056904178
} | C13H8N2O2S | ['[16*]c1ccccc1C=O', '[3*]O[3*]', '[14*]c1ncnc2sccc12'] | [['[3*]O[3*]', '[14*]c1ncnc2sccc12', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1C=O', ['3', '16']]] |
Cc1c(C(=O)N2CCC(OCc3ccccc3)CC2)cnn1C | {
"ESOL (logS)": -6.085535800000001,
"LogP": 2.549920000000001,
"Molecular Weight": 313.401,
"QED": 0.871326326750068
} | C18H23N3O2 | ['[16*]c1cnn(C)c1C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COCCNC(=O)c1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccccc2Cl)CC3)c(OC)c1 | {
"ESOL (logS)": -11.105266000000004,
"LogP": 4.424500000000003,
"Molecular Weight": 519.0050000000003,
"QED": 0.3326037874590389
} | C27H27ClN6O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[14*]c1ncc2c(n1)-c1c(nn(C)c1[14*])CC2', '[16*]c1ccccc1Cl', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc2c(n1)-c1c(nn(C)c1[14*])CC2', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*]... |
CCN(C(=O)C1CCN(C(C)=O)CC1)c1ccccc1 | {
"ESOL (logS)": -5.076796799999999,
"LogP": 2.298,
"Molecular Weight": 274.364,
"QED": 0.848277305804098
} | C16H22N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(C)=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
O=C(c1ccco1)N1CCOCC2(CCC(Cn3cncn3)O2)C1 | {
"ESOL (logS)": -4.264377,
"LogP": 0.9615,
"Molecular Weight": 332.36,
"QED": 0.8325419280310474
} | C16H20N4O4 | ['[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N1CCOCC2(CCC([13*])O2)C1', '[8*]C[8*]', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC2(CCC([13*])O2)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCOCC2(CCC([13*])O2)C1', ['8', '13']]] |
Cc1cc(C)n(C(C)C(=O)NCc2ccccc2Cl)n1 | {
"ESOL (logS)": -6.2544146000000005,
"LogP": 3.0307400000000007,
"Molecular Weight": 291.782,
"QED": 0.9410382015485074
} | C15H18ClN3O | ['[9*]n1nc(C)cc1C', '[1*]C(=O)C([8*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C', '[9*]n1nc(C)cc1C', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
O=C(O)c1ccc2c(c1)nc(-c1cccc(O)c1)c1ncncc12 | {
"ESOL (logS)": -4.872028800000001,
"LogP": 3.248800000000001,
"Molecular Weight": 317.30400000000003,
"QED": 0.5509084360285079
} | C18H11N3O3 | ['[6*]C(=O)O', '[14*]c1nc2cc([16*])ccc2c2cncnc12', '[16*]c1cccc(O)c1'] | [['[6*]C(=O)O', '[14*]c1nc2cc([16*])ccc2c2cncnc12', ['6', '16']], ['[14*]c1nc2cc([16*])ccc2c2cncnc12', '[16*]c1cccc(O)c1', ['14', '16']]] |
COC(=O)Nc1ccccc1C(=O)NCC(C)(O)c1ccc(F)cc1 | {
"ESOL (logS)": -6.889564600000001,
"LogP": 2.6415000000000006,
"Molecular Weight": 346.358,
"QED": 0.776597526184108
} | C18H19FN2O4 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])(C)O', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]CC([8*])(C)O', '[16*]c1ccc(F)cc1'... |
Cc1ccc(=O)n(CC(=O)N2CCC3(CCCN(CCO)C3=O)C2)n1 | {
"ESOL (logS)": -4.110724200000002,
"LogP": -0.6148799999999985,
"Molecular Weight": 348.40300000000013,
"QED": 0.7827517711098538
} | C17H24N4O4 | ['[9*]n1nc(C)ccc1=O', '[1*]C(=O)C[8*]', '[5*]N1CCC2(CCCN([10*])C2=O)C1', '[8*]CCO'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC2(CCCN([10*])C2=O)C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)ccc1=O', ['8', '9']], ['[8*]CCO', '[5*]N1CCC2(CCCN([10*])C2=O)C1', ['8', '10']]] |
CC(C)(C)NCC(O)COc1ccc(CO)cc1 | {
"ESOL (logS)": -6.2119414,
"LogP": 1.3067,
"Molecular Weight": 253.34199999999998,
"QED": 0.7150619900873637
} | C14H23NO3 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]CO'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[8*]CO', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COP(=S)(c1ccccc1)c1c(C(N)=O)[nH]c2ccc(Cl)cc12 | {
"ESOL (logS)": -6.566219800000001,
"LogP": 2.9119,
"Molecular Weight": 364.79400000000004,
"QED": 0.6993584151886606
} | C16H14ClN2O2PS | ['[14*]c1[nH]c2ccc(Cl)cc2c1P(=S)(OC)c1ccccc1', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[14*]c1[nH]c2ccc(Cl)cc2c1P(=S)(OC)c1ccccc1', ['6', '14']]] |
CS(=O)(=O)c1cc(F)ccc1N1CCC[C@@H](C(=O)[O-])C1 | {
"ESOL (logS)": -3.7152171999999997,
"LogP": 0.1955,
"Molecular Weight": 300.331,
"QED": 0.7964479832840912
} | C13H15FNO4S- | ['[16*]c1ccc(F)cc1S(C)(=O)=O', '[5*]N1CCC[C@@H]([15*])C1', '[6*]C(=O)[O-]'] | [['[5*]N1CCC[C@@H]([15*])C1', '[16*]c1ccc(F)cc1S(C)(=O)=O', ['5', '16']], ['[6*]C(=O)[O-]', '[5*]N1CCC[C@@H]([15*])C1', ['6', '15']]] |
C=CCNC(=O)c1onc(CSc2cccc(Cl)c2)c1C(=O)O | {
"ESOL (logS)": -8.7829628,
"LogP": 3.234300000000001,
"Molecular Weight": 352.79900000000004,
"QED": 0.5867255682139142
} | C15H13ClN2O4S | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc([14*])c1[16*]', '[4*]C[8*]', '[11*]S[11*]', '[16*]c1cccc(Cl)c1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1noc([14*])c1[16*]', ['6', '14']], ['[6*]C(=O)O', '[14*]c1noc([14*])c1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[11*]S[11*]', '[16... |
CC[C@@H](C)[C@@H](NC(=O)CN)C(=O)N[C@H](CCSC)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCSC)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCCCN)C(N)=O)[C@H](C)CC)[C@H](C)CC | {
"ESOL (logS)": -56.223854600000045,
"LogP": -3.9113999999999303,
"Molecular Weight": 1788.3929999999998,
"QED": 0.0258794266045926
} | C81H154N22O18S2 | ['[1*]C(=O)[C@H]([4*])[C@H](C)CC', '[5*]N[5*]', '[1*]C(=O)CN', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CC[4*]', '[11*]SC', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CC[4*]', '[11*]SC', '[5*]N[5*]', '[1*]C(=O)[C@H]... | [['[1*]C(=O)CN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[C@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5'... |
COc1cc2c(cc1F)CCNC2c1ccc(O)cc1 | {
"ESOL (logS)": -4.432753400000001,
"LogP": 2.7750000000000004,
"Molecular Weight": 273.307,
"QED": 0.8837490343939678
} | C16H16FNO2 | ['[3*]OC', '[16*]c1cc2c(cc1F)CCNC2c1ccc(O)cc1'] | [['[3*]OC', '[16*]c1cc2c(cc1F)CCNC2c1ccc(O)cc1', ['3', '16']]] |
O=C(CSC1=Nc2ccc(Cl)cc2S(=O)(=O)N1)NCc1ccccc1 | {
"ESOL (logS)": -6.474006600000001,
"LogP": 2.6690000000000005,
"Molecular Weight": 395.8930000000001,
"QED": 0.8326097851468443
} | C16H14ClN3O3S2 | ['[1*]C(=O)C[4*]', '[11*]SC1=Nc2ccc(Cl)cc2S(=O)(=O)N1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]SC1=Nc2ccc(Cl)cc2S(=O)(=O)N1', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5cccc(Cl)c5)ccc4s3)c(F)c2)C1 | {
"ESOL (logS)": -10.538873000000002,
"LogP": 5.863000000000004,
"Molecular Weight": 466.9650000000001,
"QED": 0.38624480310090925
} | C25H20ClFN2O2S | ['[6*]C(=O)O', '[5*]N1CC([15*])C1', '[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', '[14*]c1nc2cc([16*])ccc2s1', '[8*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[4*]C[8*]', '[5*]N1CC([15*])C1', ['4', '5']], ['[6*]C(=O)O', '[5*]N1CC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[8*]C[8*]', '[14*]c1nc2cc([16*])ccc2s1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[14*]c1nc2cc([16*])ccc2s1', '[16*]c1ccc([16*])c(F)c1', ['1... |
COCCOCC(=O)NCc1ccc(C)cc1C | {
"ESOL (logS)": -7.3112844,
"LogP": 1.5826399999999996,
"Molecular Weight": 251.326,
"QED": 0.7484858210124973
} | C14H21NO3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C)cc1C'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1C', ['8', '16']]] |
COCCN1CC(C2=NC(C(=O)OC)C(C)=N2)CC1=O | {
"ESOL (logS)": -4.8225514,
"LogP": -0.10409999999999986,
"Molecular Weight": 281.312,
"QED": 0.6588147581190587
} | C13H19N3O4 | ['[3*]OC', '[4*]CC[8*]', '[10*]N1CC(C2=NC([13*])C(C)=N2)CC1=O', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[10*]N1CC(C2=NC([13*])C(C)=N2)CC1=O', ['6', '13']], ['[4*]CC[8*]', '[10*]N1CC(C2=NC([13*])C(C)=N2)CC1=O', ['8', '10']]] |
CCC(C)NC(=O)CCC(O)c1c(C)cc(C)cc1C | {
"ESOL (logS)": -7.8402304,
"LogP": 3.340160000000002,
"Molecular Weight": 277.408,
"QED": 0.8375496267503891
} | C17H27NO2 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)CCC([8*])O', '[16*]c1c(C)cc(C)cc1C'] | [['[1*]C(=O)CCC([8*])O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([8*])O', '[16*]c1c(C)cc(C)cc1C', ['8', '16']]] |
C#CCN1CCN(CCOc2ccc(C(C)C)c(C)c2)CC1 | {
"ESOL (logS)": -7.6760178,
"LogP": 2.7480200000000012,
"Molecular Weight": 300.4460000000001,
"QED": 0.7514241460678965
} | C19H28N2O | ['[4*]CC#C', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', '[8*]C(C)C'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]CC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[8*]C(C)C', '[16*]c1ccc([16*])c(C)c1', ['8', '16']]] |
COc1ccc(-c2noc(N)c2-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1 | {
"ESOL (logS)": -8.112692000000003,
"LogP": 4.911600000000003,
"Molecular Weight": 432.32,
"QED": 0.5728377265767678
} | C19H14F6N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1noc(N)c1[16*]', '[16*]c1ccc([16*])cc1', '[8*]C(O)(C(F)(F)F)C(F)(F)F'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C(O)(C(F)(F)F)C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1noc(N)c1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1noc(N)c1[16*]', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
COc1cc2c(cc1OC)C(COc1cccc(C(F)(F)F)c1)NCC2 | {
"ESOL (logS)": -8.000367400000002,
"LogP": 3.988400000000003,
"Molecular Weight": 367.367,
"QED": 0.8675788227958651
} | C19H20F3NO3 | ['[3*]OC', '[4*]CC1NCCc2cc([16*])c([16*])cc21', '[3*]OC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]CC1NCCc2cc([16*])c([16*])cc21', ['3', '4']], ['[3*]OC', '[4*]CC1NCCc2cc([16*])c([16*])cc21', ['3', '16']], ['[3*]OC', '[4*]CC1NCCc2cc([16*])c([16*])cc21', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
c1coc(-c2nc3cc4ccccc4cc3nc2-c2ccco2)c1 | {
"ESOL (logS)": -6.333323600000002,
"LogP": 5.303000000000003,
"Molecular Weight": 312.32800000000003,
"QED": 0.4148202414577202
} | C20H12N2O2 | ['[14*]c1ccco1', '[14*]c1nc2cc3ccccc3cc2nc1[14*]', '[14*]c1ccco1'] | [['[14*]c1ccco1', '[14*]c1nc2cc3ccccc3cc2nc1[14*]', ['14', '14']], ['[14*]c1nc2cc3ccccc3cc2nc1[14*]', '[14*]c1ccco1', ['14', '14']]] |
C[C@H](CNC(=O)N[C@H](C)Cc1ccc(Cl)cc1Cl)C[C@@H](C)O | {
"ESOL (logS)": -9.130451200000001,
"LogP": 3.6306000000000034,
"Molecular Weight": 347.28600000000006,
"QED": 0.705342779533287
} | C16H24Cl2N2O2 | ['[4*]C[C@@H](C)C[C@@H](C)O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@H](C)C[8*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H](C)C[C@@H](C)O', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C)C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
CCCNC(=O)Nc1cc(-c2ncco2)ccc1C | {
"ESOL (logS)": -6.0820734000000005,
"LogP": 3.1815200000000017,
"Molecular Weight": 259.309,
"QED": 0.8856966063594904
} | C14H17N3O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[14*]c1ncco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[14*]c1ncco1', '[16*]c1ccc(C)c([16*])c1', ['14', '16']]] |
c1cc2c(cc1-c1n[nH]cc1CN1CCC3(C1)OCCO3)OCCO2 | {
"ESOL (logS)": -4.8588956,
"LogP": 1.7966999999999993,
"Molecular Weight": 343.3830000000001,
"QED": 0.9164676550525567
} | C18H21N3O4 | ['[16*]c1ccc2c(c1)OCCO2', '[14*]c1n[nH]cc1[16*]', '[4*]C[8*]', '[5*]N1CCC2(C1)OCCO2'] | [['[4*]C[8*]', '[5*]N1CCC2(C1)OCCO2', ['4', '5']], ['[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', ['8', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccc2c(c1)OCCO2', ['14', '16']]] |
Cc1nc(C)c(-c2nccn2-c2ccc3cn[nH]c3c2)s1 | {
"ESOL (logS)": -4.953332400000001,
"LogP": 3.4889400000000013,
"Molecular Weight": 295.37100000000004,
"QED": 0.6155703589238686
} | C15H13N5S | ['[14*]c1sc(C)nc1C', '[9*]n1ccnc1[14*]', '[16*]c1ccc2cn[nH]c2c1'] | [['[9*]n1ccnc1[14*]', '[16*]c1ccc2cn[nH]c2c1', ['9', '16']], ['[14*]c1sc(C)nc1C', '[9*]n1ccnc1[14*]', ['14', '14']]] |
CC(=C/c1ccccc1)/C=C1/N=C(c2cccc([N+](=O)[O-])c2)OC1=O | {
"ESOL (logS)": -6.990780200000002,
"LogP": 3.885600000000003,
"Molecular Weight": 334.3310000000001,
"QED": 0.3675382750124087
} | C19H14N2O4 | ['[7*]=CC(=[7*])C', '[7*]=Cc1ccccc1', '[7*]=C1N=C(c2cccc([N+](=O)[O-])c2)OC1=O'] | [['[7*]=CC(=[7*])C', '[7*]=Cc1ccccc1', ['7', '7']], ['[7*]=CC(=[7*])C', '[7*]=C1N=C(c2cccc([N+](=O)[O-])c2)OC1=O', ['7', '7']]] |
CC1CC1C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1 | {
"ESOL (logS)": -5.4386263999999995,
"LogP": 0.9231999999999998,
"Molecular Weight": 276.292,
"QED": 0.781186411382031
} | C14H16N2O4 | ['[15*]C1CC1C', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1C', ['6', '15']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1ccc(C)c2nc3sc(C(=O)N4CCC(C)CC4)c(N)c3cc12 | {
"ESOL (logS)": -5.289647400000002,
"LogP": 4.520640000000003,
"Molecular Weight": 353.49100000000016,
"QED": 0.6995200413242063
} | C20H23N3OS | ['[14*]c1sc2nc3c(C)ccc(C)c3cc2c1N', '[1*]C([6*])=O', '[5*]N1CCC(C)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1sc2nc3c(C)ccc(C)c3cc2c1N', ['6', '14']]] |
CCC(=O)N[C@H]1CCC[C@H](S(C)(=O)=O)C1 | {
"ESOL (logS)": -3.7897565999999996,
"LogP": 0.8683999999999998,
"Molecular Weight": 233.33299999999997,
"QED": 0.7863679962540231
} | C10H19NO3S | ['[1*]C(=O)CC', '[5*]N[5*]', '[15*][C@H]1CCC[C@H](S(C)(=O)=O)C1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CCC[C@H](S(C)(=O)=O)C1', ['5', '15']]] |
CC(NC(=O)C1CCN(C(=O)C2CC2)CC1)c1ccccc1Cl | {
"ESOL (logS)": -6.6725054,
"LogP": 3.1658000000000017,
"Molecular Weight": 334.847,
"QED": 0.9190701426440315
} | C18H23ClN2O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*]C1CC1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C([8*])C', '[16*]c1ccccc1Cl', ['8', '16']]] |
N#Cc1ccc(OCCOC(=O)c2c(F)cccc2F)cc1 | {
"ESOL (logS)": -7.091773200000001,
"LogP": 3.072280000000002,
"Molecular Weight": 303.264,
"QED": 0.6289213385203031
} | C16H11F2NO3 | ['[16*]c1ccc(C#N)cc1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']]] |
CCOc1ccccc1NC(=O)Cn1c(CO)nc2ccccc21 | {
"ESOL (logS)": -7.4518616,
"LogP": 2.5660000000000007,
"Molecular Weight": 325.368,
"QED": 0.7301410755489456
} | C18H19N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', '[8*]CO'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]CO', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
COc1cccc(-c2nnn(Cc3cc(C=O)ccc3OC)n2)c1 | {
"ESOL (logS)": -7.226310999999999,
"LogP": 2.2180999999999997,
"Molecular Weight": 324.34000000000003,
"QED": 0.6469321041054608
} | C17H16N4O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[9*]n1nnc([14*])n1', '[8*]C[8*]', '[16*]c1ccc(C=O)cc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(C=O)cc1[16*]', ['3', '16']], ['[8*]C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(C=O)cc1[16*]', ['8', '16']], ['[9*]n1nnc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
C[S+]([O-])CC(O)c1cc2ccccc2s1 | {
"ESOL (logS)": -4.7434798,
"LogP": 2.3132,
"Molecular Weight": 240.34900000000002,
"QED": 0.8366341740251083
} | C11H12O2S2 | ['[8*]C(O)C[S+](C)[O-]', '[14*]c1cc2ccccc2s1'] | [['[8*]C(O)C[S+](C)[O-]', '[14*]c1cc2ccccc2s1', ['8', '14']]] |
COc1ccccc1CC(=O)N1CCOCC1 | {
"ESOL (logS)": -4.0115495999999995,
"LogP": 1.0964999999999998,
"Molecular Weight": 235.28299999999993,
"QED": 0.7870893382179115
} | C13H17NO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C(=O)C[8*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCOCC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1cn(C2CC3COCC3(CO)O2)c(=O)[nH]c1=O | {
"ESOL (logS)": -1.9143623999999995,
"LogP": -0.8585799999999999,
"Molecular Weight": 268.26899999999995,
"QED": 0.7278145058272647
} | C12H16N2O5 | ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*]C1CC2COCC2([15*])O1', '[8*]CO'] | [['[8*]CO', '[13*]C1CC2COCC2([15*])O1', ['8', '13']], ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*]C1CC2COCC2([15*])O1', ['9', '13']]] |
Cc1cc(C(=O)NCC(C)Oc2ccccc2)c(C)o1 | {
"ESOL (logS)": -6.9197146000000025,
"LogP": 3.093740000000002,
"Molecular Weight": 273.332,
"QED": 0.9103749256425464
} | C16H19NO3 | ['[16*]c1cc(C)oc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])C', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']]] |
CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(CN5CCOCC5)c(C(F)(F)F)c4)ccc3C)CC2)ncn1 | {
"ESOL (logS)": -11.523521600000002,
"LogP": 4.600320000000004,
"Molecular Weight": 568.6000000000001,
"QED": 0.36459888702030346
} | C29H31F3N6O3 | ['[5*]NC', '[14*]c1cc([14*])ncn1', '[15*]C1([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N1CCOCC1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]NC', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C... |
CC(C)C(=O)N(Cc1ccsc1)Cc1ccco1 | {
"ESOL (logS)": -7.196161400000002,
"LogP": 3.5259000000000027,
"Molecular Weight": 263.362,
"QED": 0.8265648211228538
} | C14H17NO2S | ['[1*]C(=O)C(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccsc1', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C(C)C', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
N#Cc1cc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)ccc1OC1CCCC1 | {
"ESOL (logS)": -10.162371600000004,
"LogP": 4.350580000000003,
"Molecular Weight": 472.5010000000004,
"QED": 0.537134664780551
} | C26H24N4O5 | ['[16*]c1ccc([16*])c(C#N)c1', '[14*]c1noc([14*])n1', '[5*]N1CCc2cc([16*])ccc21', '[1*]C(=O)CCC(=O)O', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[1*]C(=O)CCC(=O)O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C#N)c1', ['3', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])c(C#N)c1', ['14', '16']], ['[14*]c1noc([14*])n1', '[5*]N1CCc2cc([16*])ccc21', ['14', '16']]] |
Cc1cccc2nc3c(c(=O)n12)CN(C(=O)NC(C)(C)C)CC3 | {
"ESOL (logS)": -2.6367574000000005,
"LogP": 1.86912,
"Molecular Weight": 314.3890000000001,
"QED": 0.8070394778385541
} | C17H22N4O2 | ['[5*]N1CCc2nc3cccc(C)n3c(=O)c2C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[5*]N1CCc2nc3cccc(C)n3c(=O)c2C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']]] |
CC(C)(C(=O)Nc1cccc(C#N)c1)n1ccccc1=O | {
"ESOL (logS)": -4.7932344,
"LogP": 2.0937799999999998,
"Molecular Weight": 281.31500000000005,
"QED": 0.9356763290090452
} | C16H15N3O2 | ['[1*]C(=O)C([8*])(C)C', '[5*]N[5*]', '[16*]c1cccc(C#N)c1', '[9*]n1ccccc1=O'] | [['[1*]C(=O)C([8*])(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[1*]C(=O)C([8*])(C)C', '[9*]n1ccccc1=O', ['8', '9']]] |
Cc1ccc(C)c(C(=O)NCCc2cn(C)c3ncccc23)c1 | {
"ESOL (logS)": -6.434324600000001,
"LogP": 3.1626400000000015,
"Molecular Weight": 307.397,
"QED": 0.8045692816586629
} | C19H21N3O | ['[16*]c1cc(C)ccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cn(C)c2ncccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)ccc1C', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cn(C)c2ncccc12', ['8', '16']]] |
Cc1cnn(C2CN(Cc3nc(-c4ccccn4)no3)C2)c1 | {
"ESOL (logS)": -5.242125400000001,
"LogP": 1.69342,
"Molecular Weight": 296.3340000000001,
"QED": 0.7292845333277601
} | C15H16N6O | ['[9*]n1cc(C)cn1', '[5*]N1CC([15*])C1', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N1CC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[9*]n1cc(C)cn1', '[5*]N1CC([15*])C1', ['9', '15']], ['[14*]c1noc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCCCC1 | {
"ESOL (logS)": -4.093415800000001,
"LogP": 1.8796000000000002,
"Molecular Weight": 288.26900000000006,
"QED": 0.8335934833186185
} | C13H15F3N2O2 | ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])ccc1=O', '[8*]C(F)(F)F', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])ccc1=O', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1cc([16*])ccc1=O', ['8', '16']]] |
CNC1NC(=O)c2ccccc2N1Cc1ccc(F)cc1 | {
"ESOL (logS)": -4.808577399999999,
"LogP": 2.0786999999999995,
"Molecular Weight": 285.322,
"QED": 0.9072524066793118
} | C16H16FN3O | ['[5*]NC', '[5*]N1c2ccccc2C(=O)NC1[13*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N1c2ccccc2C(=O)NC1[13*]', ['4', '5']], ['[5*]NC', '[5*]N1c2ccccc2C(=O)NC1[13*]', ['5', '13']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC1(C)C(=O)OC(c2c3ccccc3cc3ccccc23)C(C)(C)C1=O | {
"ESOL (logS)": -5.813653200000004,
"LogP": 5.212400000000004,
"Molecular Weight": 346.42600000000016,
"QED": 0.3449150241739114
} | C23H22O3 | ['[13*]C1OC(=O)C(C)(C)C(=O)C1(C)C', '[16*]c1c2ccccc2cc2ccccc12'] | [['[13*]C1OC(=O)C(C)(C)C(=O)C1(C)C', '[16*]c1c2ccccc2cc2ccccc12', ['13', '16']]] |
O=C(NCCNC(=O)C1CC1)c1ccc(OC2CCCC2)cc1 | {
"ESOL (logS)": -8.0780062,
"LogP": 2.2639999999999993,
"Molecular Weight": 316.40100000000007,
"QED": 0.7583437699660762
} | C18H24N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C... |
COc1cc2c3c(n(CCCn4cncn4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2.Cl | {
"ESOL (logS)": -8.630135400000002,
"LogP": 3.0624000000000016,
"Molecular Weight": 496.9070000000003,
"QED": 0.35286403685610224
} | C24H21ClN4O6 | ['[3*]OC', '[9*]n1c2c(c3cc([16*])c([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', '[8*]CCC[8*]', '[9*]n1cncn1', '[3*]OC', 'Cl'] | [['[3*]OC', '[9*]n1c2c(c3cc([16*])c([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', ['3', '16']], ['[3*]OC', '[9*]n1c2c(c3cc([16*])c([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', ['3', '16']], ['[8*]CCC[8*]', '[9*]n1c2c(c3cc([16*])c([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', ['8', '9']], ['[8*]CCC[8*]', '[9*]n1cncn1', ['8', '9']]] |
COc1cc(CNc2cccc(NC(C)=O)c2)cc2c1OCO2 | {
"ESOL (logS)": -6.9133862000000015,
"LogP": 2.9944000000000015,
"Molecular Weight": 314.3410000000001,
"QED": 0.8877166499739042
} | C17H18N2O4 | ['[3*]OC', '[16*]c1cc([16*])c2c(c1)OCO2', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c2c(c1)OCO2', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc([16*])c2c(c1)OCO2', ['8', '16']]] |
CCCCNC(=O)C(C)Oc1ccc(SC)cc1 | {
"ESOL (logS)": -8.3618658,
"LogP": 3.092100000000002,
"Molecular Weight": 267.39399999999995,
"QED": 0.6092063144497292
} | C14H21NO2S | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[11*]SC'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CCCCCCCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O | {
"ESOL (logS)": -24.906277200000005,
"LogP": 9.062300000000002,
"Molecular Weight": 570.8110000000003,
"QED": 0.0657554169155986
} | C35H54O6 | ['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', '[4*][C@H](CCC(=[7*])C)C(C)(C)O', '[4*]CC=[7*]', '[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1'] | [['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@H](CCC(=[7*])C)C(C)(C)O', ['3', '4']], ['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1', ['3', '16']], ['[4*][C@H](CCC(=[7*])C)C(C)(C)O', '[4*]CC=[7*]', ['7', '7']]] |
COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(C)(C)OC(=O)CN | {
"ESOL (logS)": -10.369401200000002,
"LogP": 3.4735000000000005,
"Molecular Weight": 496.9510000000004,
"QED": 0.3717250506359108
} | C25H25ClN4O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1cnn2cc([16*])cc2c1=O', '[16*]c1ccc(Cl)cc1', '[3*]O[3*]', '[4*]CC([4*])(C)C', '[3*]O[3*]', '[1*]C(=O)CN'] | [['[1*]C(=O)CN', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([4*])(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[9*]n1cnn2cc([16*])cc2c1=O', '[16*]c1ccc([16*])c([16*])c1', ['9', ... |
CC(c1ncc(C(C)(C)C)o1)S(=O)(=O)c1ccc(O)cc1 | {
"ESOL (logS)": -5.6061374000000015,
"LogP": 3.212600000000002,
"Molecular Weight": 309.387,
"QED": 0.941260425772193
} | C15H19NO4S | ['[8*]C(C)S(=O)(=O)c1ccc(O)cc1', '[14*]c1cnc([14*])o1', '[8*]C(C)(C)C'] | [['[8*]C(C)S(=O)(=O)c1ccc(O)cc1', '[14*]c1cnc([14*])o1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1cnc([14*])o1', ['8', '14']]] |
COC(=O)NCCn1nc(C(F)(F)F)c2c1CCOC2 | {
"ESOL (logS)": -4.320397,
"LogP": 1.3306,
"Molecular Weight": 293.24500000000006,
"QED": 0.9128398404473508
} | C11H14F3N3O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1nc([14*])c2c1CCOC2', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[9*]n1nc([14*])c2c1CCOC2', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1nc([14*])c2c1CCOC2', ['8', '14']]] |
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3ncc(-c4ccccc4)s3)[C@H](C)[C@H]12 | {
"ESOL (logS)": -7.432698400000002,
"LogP": 3.055900000000002,
"Molecular Weight": 402.49700000000007,
"QED": 0.7472848069707049
} | C19H18N2O4S2 | ['[8*][C@@H](C)O', '[11*]SC1=C(C(=O)O)N2C(=O)[C@H]([15*])[C@H]2[C@H]1C', '[14*]c1cnc([14*])s1', '[16*]c1ccccc1'] | [['[8*][C@@H](C)O', '[11*]SC1=C(C(=O)O)N2C(=O)[C@H]([15*])[C@H]2[C@H]1C', ['8', '15']], ['[11*]SC1=C(C(=O)O)N2C(=O)[C@H]([15*])[C@H]2[C@H]1C', '[14*]c1cnc([14*])s1', ['11', '14']], ['[14*]c1cnc([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(Cn1ccc(-c2cccs2)n1)N1CCc2sccc2C1 | {
"ESOL (logS)": -5.825130000000001,
"LogP": 3.258000000000002,
"Molecular Weight": 329.45000000000005,
"QED": 0.7396083485586871
} | C16H15N3OS2 | ['[1*]C(=O)C[8*]', '[9*]n1ccc([14*])n1', '[14*]c1cccs1', '[5*]N1CCc2sccc2C1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCc2sccc2C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[9*]n1ccc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
CN1CCC(C(=O)N2c3ccccc3NC(=O)c3cccnc32)CC1 | {
"ESOL (logS)": -4.007543000000002,
"LogP": 2.6538000000000013,
"Molecular Weight": 336.39500000000015,
"QED": 0.8693826385209882
} | C19H20N4O2 | ['[15*]C1CCN(C)CC1', '[1*]C([6*])=O', '[5*]N1c2ccccc2NC(=O)c2cccnc21'] | [['[1*]C([6*])=O', '[5*]N1c2ccccc2NC(=O)c2cccnc21', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CCN(C)CC1', ['6', '15']]] |
NC(=O)C1(c2cccc(Br)c2)CCCC1 | {
"ESOL (logS)": -4.5806608,
"LogP": 2.746200000000001,
"Molecular Weight": 268.15399999999994,
"QED": 0.8800638570107431
} | C12H14BrNO | ['[6*]C(N)=O', '[15*]C1([15*])CCCC1', '[16*]c1cccc(Br)c1'] | [['[6*]C(N)=O', '[15*]C1([15*])CCCC1', ['6', '15']], ['[15*]C1([15*])CCCC1', '[16*]c1cccc(Br)c1', ['15', '16']]] |
Cc1ccc(NC(=O)COc2ccc(C#N)cc2)c(F)c1 | {
"ESOL (logS)": -6.203277000000001,
"LogP": 3.0233000000000008,
"Molecular Weight": 284.29,
"QED": 0.9382995050220954
} | C16H13FN2O2 | ['[16*]c1ccc(C)cc1F', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1F', ['5', '16']]] |
CCc1ccccc1N[C@@H]1CC(=O)N(c2ccc(O)cc2)C1=O | {
"ESOL (logS)": -6.0283066000000005,
"LogP": 2.6986000000000008,
"Molecular Weight": 310.353,
"QED": 0.851964997128072
} | C18H18N2O3 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[10*]N1C(=O)C[C@@H]([15*])C1=O', '[16*]c1ccc(O)cc1'] | [['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[10*]N1C(=O)C[C@@H]([15*])C1=O', ['5', '15']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[10*]N1C(=O)C[C@@H]([15*])C1=O', '[16*]c1ccc(O)cc1', ['10', '16']]] |
Cn1cc(CC2C(O)CCN2C(=O)CCc2ccccc2)cn1 | {
"ESOL (logS)": -6.134122199999999,
"LogP": 1.5571999999999995,
"Molecular Weight": 313.40099999999995,
"QED": 0.911129642482637
} | C18H23N3O2 | ['[16*]c1cnn(C)c1', '[8*]C[8*]', '[5*]N1CCC(O)C1[13*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCC(O)C1[13*]', ['1', '5']], ['[8*]C[8*]', '[5*]N1CCC(O)C1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cccc(CN2CC(NS(C)(=O)=O)C3OCCCC32)n1 | {
"ESOL (logS)": -4.8444334000000016,
"LogP": 0.6710200000000004,
"Molecular Weight": 325.4340000000002,
"QED": 0.8809297609194046
} | C15H23N3O3S | ['[14*]c1cccc(C)n1', '[4*]C[8*]', '[5*]N1CC([15*])C2OCCCC21', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[4*]C[8*]', '[5*]N1CC([15*])C2OCCCC21', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[5*]N1CC([15*])C2OCCCC21', ['5', '15']], ['[4*]C[8*]', '[14*]c1cccc(C)n1', ['8', '14']]] |
Cc1[nH]c2ccccc2c1C(=O)c1sc2ncccc2c1N | {
"ESOL (logS)": -5.286252200000002,
"LogP": 3.8992200000000024,
"Molecular Weight": 307.37800000000004,
"QED": 0.5516637669287321
} | C17H13N3OS | ['[16*]c1c(C)[nH]c2ccccc12', '[6*]C([6*])=O', '[14*]c1sc2ncccc2c1N'] | [['[6*]C([6*])=O', '[14*]c1sc2ncccc2c1N', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1c(C)[nH]c2ccccc12', ['6', '16']]] |
CC1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O | {
"ESOL (logS)": -6.283662400000001,
"LogP": 1.9376,
"Molecular Weight": 439.5120000000001,
"QED": 0.7022779949073622
} | C24H29N3O5 | ['[5*]N1c2ccccc2CC1C', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1', 'O=C(O)C(=O)O'] | [['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2CC1C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(CNC(=O)N1CC2CC3CC(C2)CC1C3)N1CCCC1 | {
"ESOL (logS)": -4.167823400000001,
"LogP": 1.8289,
"Molecular Weight": 305.42200000000014,
"QED": 0.8460044692052485
} | C17H27N3O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC2CC3CC(C2)CC1C3', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC2CC3CC(C2)CC1C3', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']]] |
CC(NC(=O)C1CC1)c1ccc(-n2cncn2)cc1 | {
"ESOL (logS)": -5.227450800000001,
"LogP": 1.8545,
"Molecular Weight": 256.309,
"QED": 0.907849580794892
} | C14H16N4O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
NCc1cc(=O)c2cc(C(=O)N3CC(O)C(F)C3)ccc2o1 | {
"ESOL (logS)": -3.0131116,
"LogP": 0.4064999999999997,
"Molecular Weight": 306.293,
"QED": 0.8372371218667961
} | C15H15FN2O4 | ['[8*]CN', '[14*]c1cc(=O)c2cc([16*])ccc2o1', '[1*]C([6*])=O', '[5*]N1CC(O)C(F)C1'] | [['[1*]C([6*])=O', '[5*]N1CC(O)C(F)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c2cc([16*])ccc2o1', ['6', '16']], ['[8*]CN', '[14*]c1cc(=O)c2cc([16*])ccc2o1', ['8', '14']]] |
Cc1n[nH]c(C)c1C(=O)N(C)Cc1cccc(Br)c1 | {
"ESOL (logS)": -5.7882584,
"LogP": 3.0612400000000015,
"Molecular Weight": 322.20599999999996,
"QED": 0.9440485076483832
} | C14H16BrN3O | ['[16*]c1c(C)n[nH]c1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(Br)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)n[nH]c1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(Br)c1', ['8', '16']]] |
N#Cc1cccc2c1NC(=O)C2 | {
"ESOL (logS)": -1.2859063999999996,
"LogP": 1.0528799999999998,
"Molecular Weight": 158.15999999999997,
"QED": 0.6131778929559333
} | C9H6N2O | ['N#Cc1cccc2c1NC(=O)C2'] | [] |
CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(C)(C)S)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O | {
"ESOL (logS)": -40.08765789999999,
"LogP": -3.2385300000000226,
"Molecular Weight": 1689.9890000000003,
"QED": 0.007876568863195384
} | C79H108N20O18S2 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc[nH]1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '... | [['[1*]C(=O)C[4*]', '[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']], ['[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@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(... |
Nc1c(-c2ccccc2F)ncnc1N1CCCCC1 | {
"ESOL (logS)": -4.4772034000000005,
"LogP": 2.855200000000001,
"Molecular Weight": 272.327,
"QED": 0.912987444004961
} | C15H17FN4 | ['[14*]c1ncnc([14*])c1N', '[16*]c1ccccc1F', '[5*]N1CCCCC1'] | [['[5*]N1CCCCC1', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[14*]c1ncnc([14*])c1N', '[16*]c1ccccc1F', ['14', '16']]] |
Nc1ccc(C(=O)N2CCN(c3ncccn3)CC2)nn1 | {
"ESOL (logS)": -2.4419842,
"LogP": -0.1888000000000003,
"Molecular Weight": 285.31100000000004,
"QED": 0.8156869699411032
} | C13H15N7O | ['[14*]c1ccc(N)nn1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc(N)nn1', ['6', '14']]] |
COC(=O)c1nnc2c(-c3ccccc3)c(C)nn2c1C | {
"ESOL (logS)": -4.056964800000001,
"LogP": 2.1947400000000004,
"Molecular Weight": 282.30300000000005,
"QED": 0.6738389854869923
} | C15H14N4O2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nnc2c([16*])c(C)nn2c1C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1nnc2c([16*])c(C)nn2c1C', ['6', '14']], ['[14*]c1nnc2c([16*])c(C)nn2c1C', '[16*]c1ccccc1', ['16', '16']]] |
Cc1nnc(-c2cccc(-c3ccccc3)c2)n1-c1ccccc1F | {
"ESOL (logS)": -7.084900200000001,
"LogP": 5.048820000000003,
"Molecular Weight": 329.37800000000004,
"QED": 0.5264956610232551
} | C21H16FN3 | ['[9*]n1c([14*])nnc1C', '[16*]c1cccc([16*])c1', '[16*]c1ccccc1', '[16*]c1ccccc1F'] | [['[9*]n1c([14*])nnc1C', '[16*]c1ccccc1F', ['9', '16']], ['[9*]n1c([14*])nnc1C', '[16*]c1cccc([16*])c1', ['14', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccccc1', ['16', '16']]] |
NC(=O)Cn1cc(NC(=O)C2(c3cccc(Cl)c3)CC2)cn1 | {
"ESOL (logS)": -6.1863598,
"LogP": 1.6920999999999995,
"Molecular Weight": 318.76400000000007,
"QED": 0.8786918459713481
} | C15H15ClN4O2 | ['[8*]CC(N)=O', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[8*]CC(N)=O', '[9*]n1cc([16*])cn1', ['8', '9']], ['[15*]C1([15*])CC1', '[16*]c1cccc(Cl)c1', ['15', '16']]] |
CN(C)CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1ccc(C#N)cc1 | {
"ESOL (logS)": -5.4816367999999995,
"LogP": 1.3253799999999998,
"Molecular Weight": 340.427,
"QED": 0.8291133152829908
} | C19H24N4O2 | ['[5*]N(C)C', '[4*]CC[8*]', '[5*]N1CC[C@@H]2[C@H]1CCC(=O)N2[10*]', '[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N1CC[C@@H]2[C@H]1CCC(=O)N2[10*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']], ['[4*]CC[8*]', '[5*]N1CC[C@@H]2[C@H]1CCC(=O)N2[10*]', ['8', '10']]] |
O=CN(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1 | {
"ESOL (logS)": -8.212726800000002,
"LogP": 3.389800000000002,
"Molecular Weight": 332.4440000000002,
"QED": 0.8122972329055819
} | C19H28N2O3 | ['[5*]N([5*])C=O', '[4*]C[8*]', '[14*]c1ccco1', '[15*]C1([15*])CCCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C=O', ['4', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N([5*])C=O', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC(=O)Nc1ccc2c(c1)/C(=C/c1ccc([N+](C)(C)C)cc1)c1ccccc1-2 | {
"ESOL (logS)": -7.627755600000003,
"LogP": 5.411000000000004,
"Molecular Weight": 369.48800000000006,
"QED": 0.48067510141817127
} | C25H25N2O+ | ['[1*]C(C)=O', '[5*]N[5*]', '[7*]=C1c2ccccc2-c2ccc([16*])cc21', '[7*]=Cc1ccc([16*])cc1', '[5*][N+](C)(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[7*]=C1c2ccccc2-c2ccc([16*])cc21', ['5', '16']], ['[5*][N+](C)(C)C', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[7*]=C1c2ccccc2-c2ccc([16*])cc21', '[7*]=Cc1ccc([16*])cc1', ['7', '7']]] |
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