smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COCCCN(Cc1ccncc1)C(=O)c1cc(F)ccc1F | {
"ESOL (logS)": -8.722482800000002,
"LogP": 3.038700000000002,
"Molecular Weight": 320.33900000000006,
"QED": 0.7365267351390156
} | C17H18F2N2O2 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[1*]C([6*])=O', '[16*]c1cc(F)ccc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1F', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CCCNC(=O)N1CCC(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1 | {
"ESOL (logS)": -11.143876000000002,
"LogP": 6.121720000000005,
"Molecular Weight": 548.9020000000002,
"QED": 0.3893391214532484
} | C26H28Cl3N5O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c(C)c1[14*]', '[16*]c1ccc(Cl)cc1Cl', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c(C)c1[14*]', ['6', '14']], ['[9*]n1nc([14*])c(C)c1[14... |
O=C(Cc1ccccc1)Nc1cccc(O)c1 | {
"ESOL (logS)": -4.826272599999999,
"LogP": 2.5734000000000004,
"Molecular Weight": 227.26299999999998,
"QED": 0.8462348103278513
} | C14H13NO2 | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cccc(O)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(O)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)N[C@@H](C)c1ccc(CN2CCc3cc(OCCC(F)F)ccc3C2)cc1 | {
"ESOL (logS)": -10.811287000000004,
"LogP": 4.476000000000004,
"Molecular Weight": 402.48500000000007,
"QED": 0.7081070167548545
} | C23H28F2N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCc2cc([16*])ccc2C1', '[3*]O[3*]', '[4*]CCC(F)F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC(F)F', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCc2cc([16*])ccc2C1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCc2cc([16*])ccc2C1', ['4', '5']], ['[4*][C@H]([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[1... |
CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C#N)c2-c2cc(F)cc(F)c2)cc1 | {
"ESOL (logS)": -7.547133200000002,
"LogP": 4.030280000000003,
"Molecular Weight": 409.3640000000001,
"QED": 0.6099971503869872
} | C18H11F4N3O2S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[9*]n1nc([14*])c(C#N)c1[14*]', '[8*]C(F)F', '[16*]c1cc(F)cc(F)c1'] | [['[8*]C(F)F', '[9*]n1nc([14*])c(C#N)c1[14*]', ['8', '14']], ['[9*]n1nc([14*])c(C#N)c1[14*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['9', '16']], ['[9*]n1nc([14*])c(C#N)c1[14*]', '[16*]c1cc(F)cc(F)c1', ['14', '16']]] |
CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)c1cccs1 | {
"ESOL (logS)": -11.359638200000003,
"LogP": 4.896400000000004,
"Molecular Weight": 339.50100000000003,
"QED": 0.6512652792775837
} | C18H29NO3S | ['[4*][C@@H](CCCC)C([6*])=O', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C(C)C)C(C)C', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C(C)C)C(C)C', ['3', '4']], ['[4*][C@@H](CCCC)C([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](CCCC)C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
CCOc1ccc2ccccc2c1C(=O)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -8.923827400000004,
"LogP": 4.4657000000000036,
"Molecular Weight": 446.52200000000016,
"QED": 0.5813195722224472
} | C27H27FN2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1[16*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*][C@H]1C[C@@H]1[15*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[15*][C@H]1C[C@@H]1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1[16*]', ['6', '16']], ... |
O=c1cc(-c2cccc(F)c2)oc2ccc(F)cc12 | {
"ESOL (logS)": -4.4040486,
"LogP": 3.7382000000000017,
"Molecular Weight": 258.22299999999996,
"QED": 0.6652208115850251
} | C15H8F2O2 | ['[14*]c1cc(=O)c2cc(F)ccc2o1', '[16*]c1cccc(F)c1'] | [['[14*]c1cc(=O)c2cc(F)ccc2o1', '[16*]c1cccc(F)c1', ['14', '16']]] |
CCC1CN(CC)c2cc(S(=O)(=O)NCCO)ccc2O1 | {
"ESOL (logS)": -6.368658399999999,
"LogP": 0.9544999999999997,
"Molecular Weight": 314.40700000000004,
"QED": 0.817327094836026
} | C14H22N2O4S | ['[8*]CC', '[5*]N1CC([13*])Oc2ccc(S([12*])(=O)=O)cc21', '[4*]CC', '[5*]N[5*]', '[4*]CCO'] | [['[4*]CC', '[5*]N1CC([13*])Oc2ccc(S([12*])(=O)=O)cc21', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CC([13*])Oc2ccc(S([12*])(=O)=O)cc21', ['5', '12']], ['[8*]CC', '[5*]N1CC([13*])Oc2ccc(S([12*])(=O)=O)cc21', ['8', '13']]] |
CS(=O)(=O)c1ccc(-c2cc(C(=O)O)ccc2-c2ccccc2)cc1 | {
"ESOL (logS)": -7.317997200000002,
"LogP": 4.122300000000003,
"Molecular Weight": 352.41100000000006,
"QED": 0.766484503022558
} | C20H16O4S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(=O)O', '[16*]c1ccccc1'] | [['[6*]C(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[16*]c1ccc(S(C)(=O)=O)cc1', '[16*]c1ccc([16*])c([16*])c1', ['16', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccccc1', ['16', '16']]] |
O=[N+]([O-])c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -3.4664142,
"LogP": 2.901600000000001,
"Molecular Weight": 192.00099999999998,
"QED": 0.5065691418971878
} | C6H3Cl2NO2 | ['O=[N+]([O-])c1ccc(Cl)c(Cl)c1'] | [] |
Nc1nonc1C(=O)NCCNC(=O)COc1ccccc1 | {
"ESOL (logS)": -5.9862068,
"LogP": -0.4231999999999998,
"Molecular Weight": 305.294,
"QED": 0.5914416342621827
} | C13H15N5O4 | ['[14*]c1nonc1N', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nonc1N', ['6', '14']]] |
CS(=O)(=O)c1ccc(C(=O)OCc2cccnc2)cc1 | {
"ESOL (logS)": -5.4367566,
"LogP": 1.8421,
"Molecular Weight": 291.328,
"QED": 0.8036201903819854
} | C14H13NO4S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CC(=O)Oc1ccc2oc(C)c(C(=O)NCc3ccccc3)c2c1 | {
"ESOL (logS)": -6.740565200000002,
"LogP": 3.5965200000000026,
"Molecular Weight": 323.348,
"QED": 0.5882397166959514
} | C19H17NO4 | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1ccc2oc(C)c([16*])c2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc2oc(C)c([16*])c2c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2oc(C)c([16*])c2c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(NC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1C | {
"ESOL (logS)": -5.9199116000000025,
"LogP": 3.001640000000002,
"Molecular Weight": 381.43200000000024,
"QED": 0.8566073594592718
} | C21H23N3O4 | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1CC([15*])CC1=O', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc2c(c1)OCCO2', ['10', '16']]] |
CCOc1ccc(OCC(=O)N2c3ccccc3CC2C(=O)NC)cc1 | {
"ESOL (logS)": -7.5131572,
"LogP": 2.168,
"Molecular Weight": 354.40600000000006,
"QED": 0.8632724131594258
} | C20H22N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1c2ccccc2CC1[13*]', '[1*]C([6*])=O', '[5*]NC'] | [['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2CC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[5*]N1c2ccccc2C... |
Cc1oc(C(C)C)cc1C(=O)N1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)C)C2 | {
"ESOL (logS)": -6.207945400000001,
"LogP": 2.05422,
"Molecular Weight": 383.51400000000007,
"QED": 0.7975947659564989
} | C18H29N3O4S | ['[14*]c1cc([16*])c(C)o1', '[8*]C(C)C', '[1*]C([6*])=O', '[5*]N1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)C)C2'] | [['[1*]C([6*])=O', '[5*]N1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)C)C2', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', ['6', '16']], ['[8*]C(C)C', '[14*]c1cc([16*])c(C)o1', ['8', '14']]] |
Cc1nc([C@H](NC(=O)CSc2ccc3c(c2)CCC3)c2ccccc2)n[nH]1 | {
"ESOL (logS)": -8.4985298,
"LogP": 3.5997200000000023,
"Molecular Weight": 378.5010000000001,
"QED": 0.6431416027438318
} | C21H22N4OS | ['[14*]c1n[nH]c(C)n1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc2c(c1)CCC2', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])[8*]', '[14*]c1n[nH]c(C)n1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc2c(c1)CCC2', ['11', '16']]] |
CCC(C)Oc1ccc(NC(=O)C(C)(C)C#N)cc1 | {
"ESOL (logS)": -7.001962800000001,
"LogP": 3.3521800000000015,
"Molecular Weight": 260.33699999999993,
"QED": 0.8826256171712109
} | C15H20N2O2 | ['[4*]C(C)CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C#N'] | [['[1*]C(=O)C(C)(C)C#N', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
c1ccc([C@H](c2cccc3c2ccc2ccccc23)[C@H](c2ccccc2)c2cccc3c2ccc2ccccc23)cc1 | {
"ESOL (logS)": -13.951094399999992,
"LogP": 11.263399999999985,
"Molecular Weight": 534.7020000000002,
"QED": 0.19265095552491585
} | C42H30 | ['[16*]c1ccccc1', '[8*]C([8*])C([8*])[8*]', '[16*]c1cccc2c1ccc1ccccc12', '[16*]c1ccccc1', '[16*]c1cccc2c1ccc1ccccc12'] | [['[8*]C([8*])C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])C([8*])[8*]', '[16*]c1cccc2c1ccc1ccccc12', ['8', '16']], ['[8*]C([8*])C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])C([8*])[8*]', '[16*]c1cccc2c1ccc1ccccc12', ['8', '16']]] |
COC(C)(C)CNC(=O)NCc1c(F)c(F)cc(F)c1F | {
"ESOL (logS)": -6.7416409999999996,
"LogP": 2.4672,
"Molecular Weight": 308.275,
"QED": 0.648364729758378
} | C13H16F4N2O2 | ['[3*]OC', '[4*]CC([4*])(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c(F)c(F)cc(F)c1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])(C)C', ['3', '4']], ['[4*]CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1c(F)c(F)cc(F)c1F', ['8', '16']]] |
CNS(=O)(=O)c1ccc(CCC(=O)Nc2cnccc2C)cc1 | {
"ESOL (logS)": -7.128895199999999,
"LogP": 1.8694199999999992,
"Molecular Weight": 333.413,
"QED": 0.8445344147139446
} | C16H19N3O3S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1cnccc1C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cnccc1C', ['5', '16']], ['[1*]C(=O)CC[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
CS(=O)(=O)N(Cc1ccncc1)c1cccc(N)c1 | {
"ESOL (logS)": -5.2164638,
"LogP": 1.6299999999999997,
"Molecular Weight": 277.34900000000005,
"QED": 0.8617255313056825
} | C13H15N3O2S | ['[12*]S(C)(=O)=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[16*]c1cccc(N)c1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1cccc(N)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
N=C1N/C(=N\Nc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc21 | {
"ESOL (logS)": -6.350230700000001,
"LogP": 4.165770000000002,
"Molecular Weight": 353.8380000000001,
"QED": 0.6187038651281876
} | C17H12ClN5S | ['[14*]c1csc(N/N=C2\\NC(=N)c3ccccc32)n1', '[16*]c1ccc(Cl)cc1'] | [['[14*]c1csc(N/N=C2\\NC(=N)c3ccccc32)n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Cc1nc(NC(C)C)nc2c1CN(C(=O)C1CCOCC1)CC2 | {
"ESOL (logS)": -4.8456808,
"LogP": 1.9166199999999998,
"Molecular Weight": 318.4210000000001,
"QED": 0.9220056563803631
} | C17H26N4O2 | ['[5*]N1CCc2nc([14*])nc(C)c2C1', '[5*]N[5*]', '[4*]C(C)C', '[1*]C([6*])=O', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCc2nc([14*])nc(C)c2C1', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2nc([14*])nc(C)c2C1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CCOCC1', ['6', '15']]] |
Br.Oc1cccc(C23CCC(C2)N(CCc2cccs2)CC3)c1 | {
"ESOL (logS)": -7.986432600000003,
"LogP": 4.770300000000004,
"Molecular Weight": 394.37800000000016,
"QED": 0.8076434231601513
} | C19H24BrNOS | ['Br', '[16*]c1cccc(O)c1', '[5*]N1CCC2([15*])CCC1C2', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[4*]CC[8*]', '[5*]N1CCC2([15*])CCC1C2', ['4', '5']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']], ['[5*]N1CCC2([15*])CCC1C2', '[16*]c1cccc(O)c1', ['15', '16']]] |
COc1ccc(CNC(=O)N(C)CCO)cc1OC | {
"ESOL (logS)": -6.075165599999999,
"LogP": 0.8374999999999995,
"Molecular Weight": 268.313,
"QED": 0.8016813582248503
} | C13H20N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]CCO', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([... |
Oc1c(Oc2cc(Cl)c(Cl)c(Cl)c2O)cc(Cl)c(Cl)c1Cl | {
"ESOL (logS)": -7.815664800000002,
"LogP": 6.810500000000001,
"Molecular Weight": 408.87900000000013,
"QED": 0.536337828948757
} | C12H4Cl6O3 | ['[16*]c1cc(Cl)c(Cl)c(Cl)c1O', '[3*]O[3*]', '[16*]c1cc(Cl)c(Cl)c(Cl)c1O'] | [['[3*]O[3*]', '[16*]c1cc(Cl)c(Cl)c(Cl)c1O', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(Cl)c(Cl)c(Cl)c1O', ['3', '16']]] |
CCOc1cc2cc(-c3c(C)nc(NC)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2c(C)n1.Cl | {
"ESOL (logS)": -8.4411372,
"LogP": 2.2783400000000005,
"Molecular Weight": 479.9650000000002,
"QED": 0.3416900495304586
} | C22H30ClN5O5 | ['[4*]CC', '[3*]O[3*]', '[14*]c1cc2cc([14*])oc2c(C)n1', '[14*]c1nc([14*])c([16*])c(C)n1', '[5*]NC', '[5*]N[5*]', '[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@H]1O', '[8*]CO', 'Cl'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc2cc([14*])oc2c(C)n1', ['3', '14']], ['[5*]NC', '[14*]c1nc([14*])c([16*])c(C)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c([16*])c(C)n1', ['5', '14']], ['[5*]N[5*]', '[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@H]1O', ['5', '15']], ['[8*]CO', '[15*][C@@H]1C[C@... |
CCN(CC)S(=O)(=O)c1ccc(C(=O)N(C)c2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1 | {
"ESOL (logS)": -10.370999800000003,
"LogP": 4.313000000000004,
"Molecular Weight": 488.6790000000003,
"QED": 0.579813267491345
} | C24H32N4O3S2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N([5*])C', '[14*]c1nnc([14*])s1', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])C', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ... |
FC(F)(F)Oc1cccc(-c2ccc3ncc(-c4cccnc4)n3n2)c1 | {
"ESOL (logS)": -6.683950400000001,
"LogP": 4.356900000000003,
"Molecular Weight": 356.307,
"QED": 0.5473941430879472
} | C18H11F3N4O | ['[3*]OC(F)(F)F', '[16*]c1cccc([16*])c1', '[14*]c1ccc2ncc([14*])n2n1', '[16*]c1cccnc1'] | [['[3*]OC(F)(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[14*]c1ccc2ncc([14*])n2n1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[14*]c1ccc2ncc([14*])n2n1', '[16*]c1cccnc1', ['14', '16']]] |
CCNC(=O)CN(C)S(=O)(=O)c1ccc(OCC)cc1 | {
"ESOL (logS)": -7.082753,
"LogP": 0.8419000000000001,
"Molecular Weight": 300.38000000000005,
"QED": 0.8094873901927381
} | C13H20N2O4S | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']]] |
CC(C)Cn1nccc1NC(=O)C(C)NC(=O)c1ccco1 | {
"ESOL (logS)": -6.895102999999999,
"LogP": 1.8890999999999998,
"Molecular Weight": 304.35,
"QED": 0.8525551981309161
} | C15H20N4O3 | ['[8*]CC(C)C', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[8*]CC(C)C', '[9*]n1nccc1[14*]', ['8', '9']]] |
O=C(CSc1nncs1)NCCOc1ccc2c(c1)CCC2 | {
"ESOL (logS)": -8.095697800000002,
"LogP": 2.3141000000000007,
"Molecular Weight": 335.4540000000002,
"QED": 0.6212939321918445
} | C15H17N3O2S2 | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nncs1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nncs1', ['11', '14']]] |
CCCC1=C(C(=O)OC)C(c2cccc(OC)c2)NC(=O)N1 | {
"ESOL (logS)": -6.465014200000001,
"LogP": 2.2763,
"Molecular Weight": 304.346,
"QED": 0.8182212958083557
} | C16H20N2O4 | ['[1*]C(=O)C1=C(CCC)NC(=O)NC1[13*]', '[3*]OC', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C(=O)C1=C(CCC)NC(=O)NC1[13*]', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C1=C(CCC)NC(=O)NC1[13*]', '[16*]c1cccc([16*])c1', ['13', '16']]] |
COc1ccc2c(c1CC=C(C)C)O[C@@H]1c3ccc(O)cc3OC[C@H]21 | {
"ESOL (logS)": -6.675194600000003,
"LogP": 4.519200000000004,
"Molecular Weight": 338.4030000000001,
"QED": 0.8360963832198042
} | C21H22O4 | ['[3*]OC', '[16*]c1ccc2c(c1[16*])O[C@@H]1c3ccc(O)cc3OC[C@H]21', '[7*]=CC[8*]', '[7*]=C(C)C'] | [['[3*]OC', '[16*]c1ccc2c(c1[16*])O[C@@H]1c3ccc(O)cc3OC[C@H]21', ['3', '16']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', '[16*]c1ccc2c(c1[16*])O[C@@H]1c3ccc(O)cc3OC[C@H]21', ['8', '16']]] |
Cc1ccc(CNC(=O)N(C)CC(=O)NC2CC2)cc1F | {
"ESOL (logS)": -6.073816,
"LogP": 1.5541199999999997,
"Molecular Weight": 293.342,
"QED": 0.8651090728675016
} | C15H20FN3O2 | ['[16*]c1ccc(C)c(F)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc(C)c(F)c1', ['8', '16']]] |
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)cn3)c3ccccc23)cc1 | {
"ESOL (logS)": -11.832180400000007,
"LogP": 7.169620000000007,
"Molecular Weight": 574.7290000000005,
"QED": 0.22465120782747627
} | C35H38N6O2 | ['[16*]c1ccc(C)cc1', '[9*]n1nc([14*])cc1[14*]', '[8*]C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c2ccccc12', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c2ccccc12', ['5', '16']], ['[8*]C(C)(C)C', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[4*]C[8*]', '[1... |
CCn1c(C2CCN(C(=O)c3cnn4cc[nH]c34)CC2)n[nH]c1=O | {
"ESOL (logS)": -3.943803800000001,
"LogP": 0.5869000000000001,
"Molecular Weight": 329.36400000000015,
"QED": 0.7334565259293515
} | C15H19N7O2 | ['[8*]CC', '[9*]n1c([14*])n[nH]c1=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1cnn2cc[nH]c12'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cnn2cc[nH]c12', ['6', '16']], ['[8*]CC', '[9*]n1c([14*])n[nH]c1=O', ['8', '9']], ['[9*]n1c([14*])n[nH]c1=O', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
Cc1ccnc(NC(=O)c2cc3ccccc3[nH]2)c1 | {
"ESOL (logS)": -4.5818724,
"LogP": 3.1236200000000007,
"Molecular Weight": 251.28900000000004,
"QED": 0.7347905446305474
} | C15H13N3O | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1', ['6', '14']]] |
COc1cccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)C2CCC2)c1 | {
"ESOL (logS)": -7.945539000000003,
"LogP": 3.575300000000002,
"Molecular Weight": 400.5000000000003,
"QED": 0.8324357555495587
} | C21H24N2O4S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[5*]N1CCCc2cc(S([12*])(=O)=O)ccc21', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCc2cc(S([12*])(=O)=O)ccc21', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[5*]N1CCCc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']]] |
Clc1ccc(-c2nnc(-c3cccnc3)n2Nc2nc3ccc(Cl)cc3s2)cc1 | {
"ESOL (logS)": -8.649096200000002,
"LogP": 5.798800000000003,
"Molecular Weight": 439.3310000000002,
"QED": 0.3834824899407916
} | C20H12Cl2N6S | ['[16*]c1ccc(Cl)cc1', '[14*]c1nnc([14*])n1Nc1nc2ccc(Cl)cc2s1', '[16*]c1cccnc1'] | [['[14*]c1nnc([14*])n1Nc1nc2ccc(Cl)cc2s1', '[16*]c1ccc(Cl)cc1', ['14', '16']], ['[14*]c1nnc([14*])n1Nc1nc2ccc(Cl)cc2s1', '[16*]c1cccnc1', ['14', '16']]] |
CCCCCCc1ccc(-c2ccc(C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]3Cc4cn(nn4)CCCN4C[C@@H]5OB(O[C@@H]5C4)[C@H](C)NC3=O)[C@@H](C)O)cc2)cc1 | {
"ESOL (logS)": -17.526013600000002,
"LogP": 1.2653000000000076,
"Molecular Weight": 907.8829999999996,
"QED": 0.05853219321560121
} | C46H62BN11O8 | ['[8*]CCCCCC', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc[nH]1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[15*][C@H]1Cc2cn(nn2)CCCN2C[C@@H]3OB(O[C@@H]3C2)[C@H](C)NC1=O'] | [['[1*]C([6*])=O', '[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@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]... |
CCC(=O)NCCc1c(CN2CCc3ccccc32)[nH]c2ccc(OC)cc12 | {
"ESOL (logS)": -9.429402600000001,
"LogP": 3.807900000000002,
"Molecular Weight": 377.4880000000001,
"QED": 0.658300041729973
} | C23H27N3O2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', '[4*]C[8*]', '[5*]N1CCc2ccccc21', '[3*]OC'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCc2ccccc21', ['4', '5']], ['[4*]C[8*]', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', ['8', '14']], ['[4*]CC[8*]', '[14*]c1[nH]c2ccc([16*])cc2c1[16*]', ['8', '16... |
COCCCNC(=O)c1csc(-c2cccc(Cl)c2)n1 | {
"ESOL (logS)": -7.9117712000000004,
"LogP": 3.229800000000001,
"Molecular Weight": 310.80600000000004,
"QED": 0.8334211627128505
} | C14H15ClN2O2S | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
O=C(C1CCOC1)N1CCCn2c(nc(Cn3cncn3)cc2=O)C1 | {
"ESOL (logS)": -3.4478220000000013,
"LogP": -0.3480999999999992,
"Molecular Weight": 344.3750000000001,
"QED": 0.7553740917775196
} | C16H20N6O3 | ['[1*]C([6*])=O', '[15*]C1CCOC1', '[5*]N1CCCn2c(nc([14*])cc2=O)C1', '[8*]C[8*]', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N1CCCn2c(nc([14*])cc2=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CCOC1', ['6', '15']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCn2c(nc([14*])cc2=O)C1', ['8', '14']]] |
C=CC[n+]1c(-c2ccc(C)cc2)csc1Nc1c(C)n(C)n(-c2ccccc2)c1=O.[Br-] | {
"ESOL (logS)": -8.0660016,
"LogP": 1.7424399999999995,
"Molecular Weight": 497.46200000000016,
"QED": 0.3260206600895123
} | C24H25BrN4OS | ['[14*]c1csc([14*])[n+]1CC=C', '[16*]c1ccc(C)cc1', '[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1', '[Br-]'] | [['[5*]N[5*]', '[14*]c1csc([14*])[n+]1CC=C', ['5', '14']], ['[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', ['5', '16']], ['[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1', ['9', '16']], ['[14*]c1csc([14*])[n+]1CC=C', '[16*]c1ccc(C)cc1', ['14', '16']]] |
Oc1cc(O)c2c(c1)C(c1cnc3ccccc3c1)NCC2 | {
"ESOL (logS)": -3.7455886000000005,
"LogP": 2.8811,
"Molecular Weight": 292.3380000000001,
"QED": 0.6450417384978884
} | C18H16N2O2 | ['Oc1cc(O)c2c(c1)C(c1cnc3ccccc3c1)NCC2'] | [] |
Cc1ccccc1NC(=O)CCC(C#N)c1ccco1 | {
"ESOL (logS)": -7.216442200000001,
"LogP": 3.6141000000000023,
"Molecular Weight": 268.316,
"QED": 0.900262596945898
} | C16H16N2O2 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C(=O)CCC([8*])C#N', '[14*]c1ccco1'] | [['[1*]C(=O)CCC([8*])C#N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C(=O)CCC([8*])C#N', '[14*]c1ccco1', ['8', '14']]] |
CC[C@H]1CS/C(=N/c2ccc(C)cc2C)N1C(=O)CCN1C(=O)NC2(CCCCC2)C1=O | {
"ESOL (logS)": -8.677530600000004,
"LogP": 4.289740000000003,
"Molecular Weight": 456.6120000000004,
"QED": 0.6703343194693339
} | C24H32N4O3S | ['[8*]CC', '[5*]N1/C(=N\\c2ccc(C)cc2C)SC[C@@H]1[13*]', '[1*]C(=O)CC[8*]', '[10*]N1C(=O)NC2(CCCCC2)C1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N1/C(=N\\c2ccc(C)cc2C)SC[C@@H]1[13*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[10*]N1C(=O)NC2(CCCCC2)C1=O', ['8', '10']], ['[8*]CC', '[5*]N1/C(=N\\c2ccc(C)cc2C)SC[C@@H]1[13*]', ['8', '13']]] |
COc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 | {
"ESOL (logS)": -4.517886600000001,
"LogP": 2.9857000000000014,
"Molecular Weight": 244.33799999999994,
"QED": 0.8793264325416653
} | C15H20N2O | ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', '[15*]C1CCN(C)CC1'] | [['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', ['3', '16']], ['[15*]C1CCN(C)CC1', '[16*]c1ccc2[nH]cc([16*])c2c1', ['15', '16']]] |
O=C(C1CC=CCC1)N(Cc1ccco1)c1ccccn1 | {
"ESOL (logS)": -6.597909600000001,
"LogP": 3.5641000000000016,
"Molecular Weight": 282.343,
"QED": 0.8053917000291692
} | C17H18N2O2 | ['[1*]C([6*])=O', '[15*]C1CC=CCC1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ccccn1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CSc1nc(CN2CCOCC2)nc2ccccc12 | {
"ESOL (logS)": -4.8131944,
"LogP": 2.1839000000000004,
"Molecular Weight": 275.377,
"QED": 0.6339146638705454
} | C14H17N3OS | ['[11*]SC', '[14*]c1nc([14*])c2ccccc2n1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc([14*])c2ccccc2n1', ['8', '14']], ['[11*]SC', '[14*]c1nc([14*])c2ccccc2n1', ['11', '14']]] |
CS(=O)c1ccc(NC(=O)N2CCc3cc(F)ccc3C2)cc1 | {
"ESOL (logS)": -5.169459000000002,
"LogP": 3.1533000000000015,
"Molecular Weight": 332.40000000000003,
"QED": 0.918289397826006
} | C17H17FN2O2S | ['[16*]c1ccc(S(C)=O)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCc2cc(F)ccc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2cc(F)ccc2C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(C)=O)cc1', ['5', '16']]] |
CC(NC(=O)c1cccs1)C(=O)NC(C)(C)CO | {
"ESOL (logS)": -5.2288998,
"LogP": 0.7535000000000001,
"Molecular Weight": 270.3539999999999,
"QED": 0.7386592550993187
} | C12H18N2O3S | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[5*]N[5*]', '[4*]C(C)(C)CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
CCCCN(C(=O)Nc1ccc(C(C)C)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1 | {
"ESOL (logS)": -13.212731600000005,
"LogP": 6.566700000000006,
"Molecular Weight": 468.6630000000003,
"QED": 0.4085926118808167
} | C27H36N2O3S | ['[4*]CCCC', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)C', '[15*]C1Cc2ccc([16*])cc2C1', '[11*]S[11*]', '[4*]C(C)(C)C(=O)O'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)(C)C(=O)O', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1Cc2ccc([16*])cc2C1', ['5', '15']], ['[8*]C(C)C', ... |
N[C@H]1C[C@]1(F)c1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -3.2114002,
"LogP": 1.4906,
"Molecular Weight": 196.18099999999998,
"QED": 0.575070397231784
} | C9H9FN2O2 | ['[15*][C@@]1(F)C[C@@H]1N', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[15*][C@@]1(F)C[C@@H]1N', '[16*]c1cccc([N+](=O)[O-])c1', ['15', '16']]] |
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OCc1cn(Cc2ccc(C)cc2)nn1)c1ccnc2ccc(OC)cc12 | {
"ESOL (logS)": -12.565784400000005,
"LogP": 5.345920000000006,
"Molecular Weight": 509.6540000000002,
"QED": 0.28368759538508304
} | C31H35N5O2 | ['[13*][C@H]1C[C@@H]2CCN1C[C@@H]2C=C', '[4*]C([8*])[8*]', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1ccc(C)cc1', '[16*]c1ccc2nccc([16*])c2c1', '[3*]OC'] | [['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C([8*])[8*]', '[13*][C@H]1C[C@@H]2CCN1C[C@@H]2C=C', ['8', '13']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[4*]C... |
COc1ccc(Cl)cc1C | {
"ESOL (logS)": -3.1589170000000006,
"LogP": 2.657020000000001,
"Molecular Weight": 156.612,
"QED": 0.6076489824325448
} | C8H9ClO | ['[3*]OC', '[16*]c1ccc(Cl)cc1C'] | [['[3*]OC', '[16*]c1ccc(Cl)cc1C', ['3', '16']]] |
CCc1nc(CN(C)C(C(N)=O)c2cccc(F)c2)n[nH]1 | {
"ESOL (logS)": -6.423943999999999,
"LogP": 1.1645999999999999,
"Molecular Weight": 291.33,
"QED": 0.835805132884115
} | C14H18FN5O | ['[8*]CC', '[14*]c1n[nH]c([14*])n1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C([8*])C(N)=O', '[16*]c1cccc(F)c1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C(N)=O', '[5*]N([5*])C', ['4', '5']], ['[8*]CC', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[4*]C([8*])C(N)=O', '[16*]c1cccc(F)c1', ['8', '16']]] |
O=C(/C=C/c1ccc(O)c(O)c1)N1CCN(c2cccc(Cl)c2Cl)CC1 | {
"ESOL (logS)": -6.475232000000002,
"LogP": 3.766600000000003,
"Molecular Weight": 393.2700000000001,
"QED": 0.615789280665872
} | C19H18Cl2N2O3 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1Cl'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1Cl', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', ['7', '7']]] |
O=C(O)/C(Cc1ccc(O)cc1)=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | {
"ESOL (logS)": -9.402367600000002,
"LogP": 4.917700000000002,
"Molecular Weight": 422.2930000000001,
"QED": 0.3873796821939207
} | C18H13Cl2N3O3S | ['[8*]C/C(=N\\Nc1nc([14*])cs1)C(=O)O', '[16*]c1ccc(O)cc1', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[8*]C/C(=N\\Nc1nc([14*])cs1)C(=O)O', '[16*]c1ccc(O)cc1', ['8', '16']], ['[8*]C/C(=N\\Nc1nc([14*])cs1)C(=O)O', '[16*]c1ccc(Cl)c(Cl)c1', ['14', '16']]] |
CN(C)C(=O)C1CCCN(Cc2cnc(C3CCC3)s2)C1 | {
"ESOL (logS)": -6.150074600000001,
"LogP": 2.7108000000000008,
"Molecular Weight": 307.463,
"QED": 0.8579581706643394
} | C16H25N3OS | ['[5*]N(C)C', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[14*]c1cnc([14*])s1', '[15*]C1CCC1', ['14', '15']]] |
O=S(=O)(Nc1cc(Sc2nnn[nH]2)c(O)c2ccccc12)c1ccc(C2CCCCC2)cc1 | {
"ESOL (logS)": -9.792604600000004,
"LogP": 5.058200000000003,
"Molecular Weight": 481.60300000000035,
"QED": 0.32922457354105883
} | C23H23N5O3S2 | ['[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1cc([16*])c2ccccc2c1O', '[11*]S[11*]', '[14*]c1nnn[nH]1', '[15*]C1CCCCC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc([16*])c2ccccc2c1O', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnn[nH]1', ['11', '14']], ['[11*]S[11*]', '[16*]c1cc([16*])c2ccccc2c1O', ['11', '16']], ['[15*]C1CCCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['15', '16']]] |
CC(NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)N1CCSCC1 | {
"ESOL (logS)": -5.536417800000002,
"LogP": 2.1355000000000004,
"Molecular Weight": 396.9440000000003,
"QED": 0.8499734156269048
} | C18H25ClN4O2S | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1', '[5*]N1CCSCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCSCC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)o1 | {
"ESOL (logS)": -3.3702566000000003,
"LogP": 2.2011199999999995,
"Molecular Weight": 279.605,
"QED": 0.8027461453451282
} | C9H5ClF3N3O2 | ['[9*]n1nc(C)oc1=O', '[14*]c1ncc([16*])cc1Cl', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[14*]c1ncc([16*])cc1Cl', ['8', '16']], ['[9*]n1nc(C)oc1=O', '[14*]c1ncc([16*])cc1Cl', ['9', '14']]] |
COCCOCC1NCCc2ccc3c(c21)OCO3 | {
"ESOL (logS)": -5.5859288,
"LogP": 1.2650999999999994,
"Molecular Weight": 265.30899999999997,
"QED": 0.8123683538534672
} | C14H19NO4 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC1NCCc2ccc3c(c21)OCO3'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC1NCCc2ccc3c(c21)OCO3', ['3', '4']]] |
Cc1ccccc1SC1CCN(C(=O)CCCS(N)(=O)=O)CC1 | {
"ESOL (logS)": -7.5128772,
"LogP": 2.14682,
"Molecular Weight": 356.5130000000001,
"QED": 0.846719526212348
} | C16H24N2O3S2 | ['[16*]c1ccccc1C', '[11*]S[11*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)CCCS(N)(=O)=O'] | [['[1*]C(=O)CCCS(N)(=O)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[11*]S[11*]', '[5*]N1CCC([15*])CC1', ['11', '15']], ['[11*]S[11*]', '[16*]c1ccccc1C', ['11', '16']]] |
CCCC(Cc1ccccc1)N1CCCC1.Cl | {
"ESOL (logS)": -7.514367400000002,
"LogP": 3.915400000000004,
"Molecular Weight": 253.81699999999995,
"QED": 0.7690590454905105
} | C15H24ClN | ['[4*]C(C[8*])CCC', '[16*]c1ccccc1', '[5*]N1CCCC1', 'Cl'] | [['[4*]C(C[8*])CCC', '[5*]N1CCCC1', ['4', '5']], ['[4*]C(C[8*])CCC', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)CS(=O)(=O)c1nnn(CCO)c1N | {
"ESOL (logS)": -4.138720000000001,
"LogP": -1.8105999999999978,
"Molecular Weight": 278.29,
"QED": 0.5805822126213603
} | C8H14N4O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CS(=O)(=O)c1nnn([9*])c1N', '[8*]CCO'] | [['[1*]C(=O)CS(=O)(=O)c1nnn([9*])c1N', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[8*]CCO', '[1*]C(=O)CS(=O)(=O)c1nnn([9*])c1N', ['8', '9']]] |
O=S(=O)(NCc1cccc2cccnc12)c1cn[nH]c1 | {
"ESOL (logS)": -5.0965904,
"LogP": 1.4364,
"Molecular Weight": 288.332,
"QED": 0.7600364425979181
} | C13H12N4O2S | ['[12*]S(=O)(=O)c1cn[nH]c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc2cccnc12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cn[nH]c1', ['5', '12']], ['[4*]C[8*]', '[16*]c1cccc2cccnc12', ['8', '16']]] |
CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(CC)CC2)c1C | {
"ESOL (logS)": -5.374985000000001,
"LogP": 1.58594,
"Molecular Weight": 307.39400000000006,
"QED": 0.8579237836196788
} | C16H25N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']]] |
C[C@H](Sc1nnc(-c2ccccc2)n1C)C(=O)N1CCC[C@@H](C(N)=O)C1 | {
"ESOL (logS)": -6.4561464000000015,
"LogP": 1.6865999999999997,
"Molecular Weight": 373.48200000000026,
"QED": 0.8050321467581384
} | C18H23N5O2S | ['[1*]C(=O)[C@@H]([4*])C', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[16*]c1ccccc1', '[5*]N1CCC[C@@H]([15*])C1', '[6*]C(N)=O'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N1CCC[C@@H]([15*])C1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[11*]S[11*]', ['4', '11']], ['[6*]C(N)=O', '[5*]N1CCC[C@@H]([15*])C1', ['6', '15']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccccc1', ['14', '16']]] |
COc1cccc(/C=C/C(=O)c2ccc(O)cc2)c1OC | {
"ESOL (logS)": -7.0551932000000015,
"LogP": 3.305500000000001,
"Molecular Weight": 284.31100000000004,
"QED": 0.6757764398035883
} | C17H16O4 | ['[3*]OC', '[7*]=Cc1cccc([16*])c1[16*]', '[6*]C(=O)C=[7*]', '[16*]c1ccc(O)cc1', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1cccc([16*])c1[16*]', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc(O)cc1', ['6', '16']], ['[7*]=Cc1cccc([16*])c1[16*]', '[6*]C(=O)C=[7*]', ['7', '7']]] |
Cl.Cl.Fc1ccc2[nH]cc(C3CCN(CCCN4CCCCC4)CC3)c2c1 | {
"ESOL (logS)": -9.203534400000006,
"LogP": 5.206000000000005,
"Molecular Weight": 416.41200000000043,
"QED": 0.7234092898703411
} | C21H32Cl2FN3 | ['Cl', 'Cl', '[16*]c1c[nH]c2ccc(F)cc12', '[5*]N1CCC([15*])CC1', '[4*]CCC[4*]', '[5*]N1CCCCC1'] | [['[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[16*]c1c[nH]c2ccc(F)cc12', ['15', '16']]] |
CC1CCCCN1S(=O)(=O)c1ccccc1Br | {
"ESOL (logS)": -5.058749200000001,
"LogP": 3.0122000000000018,
"Molecular Weight": 318.236,
"QED": 0.8404708563266589
} | C12H16BrNO2S | ['[5*]N1CCCCC1C', '[12*]S(=O)(=O)c1ccccc1Br'] | [['[5*]N1CCCCC1C', '[12*]S(=O)(=O)c1ccccc1Br', ['5', '12']]] |
CN(C)c1ccccc1NC(=O)NCC1CCCC1 | {
"ESOL (logS)": -6.0869968000000005,
"LogP": 3.064300000000001,
"Molecular Weight": 261.36899999999997,
"QED": 0.8745627549449234
} | C15H23N3O | ['[5*]N(C)C', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
O=c1c2ccccc2sn1/N=C/c1ccco1 | {
"ESOL (logS)": -4.1035710000000005,
"LogP": 2.5382000000000007,
"Molecular Weight": 244.275,
"QED": 0.6502432037408485
} | C12H8N2O2S | ['O=c1c2ccccc2sn1/N=C/c1ccco1'] | [] |
CCc1nc2nc(C)cc(NCc3ccc(C)cc3)n2n1 | {
"ESOL (logS)": -5.985303800000001,
"LogP": 2.9156400000000016,
"Molecular Weight": 281.363,
"QED": 0.7986039783309873
} | C16H19N5 | ['[8*]CC', '[14*]c1nc2nc(C)cc([14*])n2n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2nc(C)cc([14*])n2n1', ['5', '14']], ['[8*]CC', '[14*]c1nc2nc(C)cc([14*])n2n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
COc1cccc(C(=O)OCCCc2ccncc2)c1 | {
"ESOL (logS)": -7.5124332,
"LogP": 2.8798000000000012,
"Molecular Weight": 271.316,
"QED": 0.5984863591959865
} | C16H17NO3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCC[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CCC[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CN(Cc1cnc2ccccn12)C(=O)c1cc(NC=O)cc2nc(Cc3ccccc3)n(C)c12 | {
"ESOL (logS)": -9.664560600000002,
"LogP": 3.652300000000002,
"Molecular Weight": 452.5180000000002,
"QED": 0.3821782298804431
} | C26H24N6O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cnc2ccccn12', '[1*]C([6*])=O', '[14*]c1nc2cc([16*])cc([16*])c2n1C', '[5*]NC=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]NC=O', '[14*]c1nc2cc([16*])cc([16*])c2n1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc2cc([16*])cc([16*])c2n1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1cnc2ccccn12', ['8', '14']], ['[8*]C[8*]', '[14*]c1nc2cc([16*])cc([16*])c2n... |
Cc1cc(NC(=O)NCCCn2nc3ccccn3c2=O)no1 | {
"ESOL (logS)": -5.539848800000001,
"LogP": 1.0042199999999997,
"Molecular Weight": 316.3210000000001,
"QED": 0.6830836934335429
} | C14H16N6O3 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1nc2ccccn2c1=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1nc2ccccn2c1=O', ['8', '9']]] |
Cc1csc(NC(=O)C2CCN(C(=O)CSc3nnc(C)n3Cc3ccccc3)CC2)n1 | {
"ESOL (logS)": -9.466427000000003,
"LogP": 3.3691400000000025,
"Molecular Weight": 470.62400000000025,
"QED": 0.5324102624612554
} | C22H26N6O2S2 | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1C', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1C', ['8', '9']], ['[8*]C[8*]', '[16*]... |
N#Cc1c2c(c(-c3ccccc3)n(C3CC3)c1=O)CCCC2 | {
"ESOL (logS)": -5.190697600000002,
"LogP": 3.6006800000000023,
"Molecular Weight": 290.36600000000004,
"QED": 0.8479841419492742
} | C19H18N2O | ['[9*]n1c([14*])c2c(c(C#N)c1=O)CCCC2', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[9*]n1c([14*])c2c(c(C#N)c1=O)CCCC2', '[15*]C1CC1', ['9', '15']], ['[9*]n1c([14*])c2c(c(C#N)c1=O)CCCC2', '[16*]c1ccccc1', ['14', '16']]] |
COC1COC2(CCN(Cc3scnc3C)CC2)C1 | {
"ESOL (logS)": -4.8804304,
"LogP": 2.22142,
"Molecular Weight": 282.40900000000005,
"QED": 0.8512439106027943
} | C14H22N2O2S | ['[3*]OC', '[5*]N1CCC2(CC1)CC([15*])CO2', '[4*]C[8*]', '[14*]c1scnc1C'] | [['[3*]OC', '[5*]N1CCC2(CC1)CC([15*])CO2', ['3', '15']], ['[4*]C[8*]', '[5*]N1CCC2(CC1)CC([15*])CO2', ['4', '5']], ['[4*]C[8*]', '[14*]c1scnc1C', ['8', '14']]] |
CCOP(=O)(/C=C/Cn1ccc(=O)[nH]c1=O)OCC | {
"ESOL (logS)": -7.1744200000000005,
"LogP": 1.3164000000000002,
"Molecular Weight": 288.24000000000007,
"QED": 0.7639797220922702
} | C11H17N2O5P | ['[4*]CC', '[3*]OP(=O)(/C=C/C[8*])O[3*]', '[9*]n1ccc(=O)[nH]c1=O', '[4*]CC'] | [['[3*]OP(=O)(/C=C/C[8*])O[3*]', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(/C=C/C[8*])O[3*]', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(/C=C/C[8*])O[3*]', '[9*]n1ccc(=O)[nH]c1=O', ['8', '9']]] |
CC(C)(C)n1nccc1NC(=O)C(=O)NCCc1cccc(O)c1 | {
"ESOL (logS)": -5.354298599999999,
"LogP": 1.6410999999999993,
"Molecular Weight": 330.388,
"QED": 0.7426230888551192
} | C17H22N4O3 | ['[8*]C(C)(C)C', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc(O)c1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]C(C)(C)C', '[9*]n1nccc1[14*]', ['8', '9']], ['[4*]CC[8*]', '[16*]c1cccc(O)c1', ['8', '16']]] |
Cc1cccc(C)c1NC(=O)COC(=O)c1ccccc1F | {
"ESOL (logS)": -6.444130600000001,
"LogP": 3.2380400000000016,
"Molecular Weight": 301.317,
"QED": 0.8820514723363831
} | C17H16FNO3 | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[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*]c1c(C)cccc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']]] |
NS(=O)(=O)c1ccc(NC2=CC(=O)N(CCc3ccccc3)C2=O)cc1 | {
"ESOL (logS)": -6.902810599999999,
"LogP": 1.2412999999999994,
"Molecular Weight": 371.418,
"QED": 0.7426853719997818
} | C18H17N3O4S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[5*]NC1=CC(=O)N([10*])C1=O', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[5*]NC1=CC(=O)N([10*])C1=O', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[8*]CC[8*]', '[5*]NC1=CC(=O)N([10*])C1=O', ['8', '10']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
N#CC(CCCOc1ccccc1F)C(=O)N1CCCC1 | {
"ESOL (logS)": -7.612630000000001,
"LogP": 2.746880000000001,
"Molecular Weight": 290.3380000000001,
"QED": 0.7569501769750512
} | C16H19FN2O2 | ['[1*]C(=O)C(C#N)CCC[4*]', '[3*]O[3*]', '[16*]c1ccccc1F', '[5*]N1CCCC1'] | [['[1*]C(=O)C(C#N)CCC[4*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C(C#N)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']]] |
OCc1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12 | {
"ESOL (logS)": -6.616497400000001,
"LogP": 4.208700000000002,
"Molecular Weight": 392.42200000000014,
"QED": 0.4185774625534414
} | C23H16N6O | ['[8*]CO', '[14*]c1nc2c([16*])cccc2[nH]1', '[14*]c1n[nH]c2ncc([16*])cc12', '[16*]c1cncc2ccccc12'] | [['[8*]CO', '[14*]c1nc2c([16*])cccc2[nH]1', ['8', '16']], ['[14*]c1nc2c([16*])cccc2[nH]1', '[14*]c1n[nH]c2ncc([16*])cc12', ['14', '14']], ['[14*]c1n[nH]c2ncc([16*])cc12', '[16*]c1cncc2ccccc12', ['16', '16']]] |
CCN(CC)C(=O)CCC(=O)NC(C)c1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -8.94274,
"LogP": 3.3049000000000017,
"Molecular Weight": 328.81500000000005,
"QED": 0.8345079865501208
} | C16H22ClFN2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc(F)c(Cl)c1', ['8', '16']]] |
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccccc1C | {
"ESOL (logS)": -7.952950000000001,
"LogP": 2.9126200000000013,
"Molecular Weight": 328.38700000000006,
"QED": 0.8862565464744878
} | C19H21FN2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[1*]C([6*])=O', '[16*]c1ccccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', ... |
O=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2nc3ccc(F)cc3s2)CC1 | {
"ESOL (logS)": -5.7578578,
"LogP": 2.899000000000001,
"Molecular Weight": 376.3690000000001,
"QED": 0.5154493216192879
} | C16H13FN4O4S | ['[1*]C([6*])=O', '[14*]c1ccc([N+](=O)[O-])o1', '[5*]N1CCN([5*])CC1', '[14*]c1nc2ccc(F)cc2s1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2ccc(F)cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([N+](=O)[O-])o1', ['6', '14']]] |
CC(C)Oc1ncc(C(=O)N2CCN(CC(N)=O)CC2)cc1Cl | {
"ESOL (logS)": -5.739167200000001,
"LogP": 0.7653000000000002,
"Molecular Weight": 340.81100000000004,
"QED": 0.8546887454200529
} | C15H21ClN4O3 | ['[4*]C(C)C', '[3*]O[3*]', '[14*]c1ncc([16*])cc1Cl', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncc([16*])cc1Cl', ['3', '14']], ['[4*]CC(N)=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cc1Cl', ['6', '16']]] |
CCN(Cc1ccccc1)C(=O)CNc1cccc(C(N)=O)c1C | {
"ESOL (logS)": -8.316901999999999,
"LogP": 2.55452,
"Molecular Weight": 325.4120000000001,
"QED": 0.8212741541984164
} | C19H23N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1C', '[6*]C(N)=O'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc... |
O=C1NC2=C(C(=O)N(CCN3CCOCC3)C2)C(c2cccs2)N1 | {
"ESOL (logS)": -4.8324685999999994,
"LogP": 0.5305000000000004,
"Molecular Weight": 348.42799999999994,
"QED": 0.8325229833121205
} | C16H20N4O3S | ['[10*]N1CC2=C(C1=O)C([13*])NC(=O)N2', '[4*]CC[8*]', '[5*]N1CCOCC1', '[14*]c1cccs1'] | [['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC[8*]', '[10*]N1CC2=C(C1=O)C([13*])NC(=O)N2', ['8', '10']], ['[10*]N1CC2=C(C1=O)C([13*])NC(=O)N2', '[14*]c1cccs1', ['13', '14']]] |
C=CCOc1ccc(CNC(C)(C)CO)cc1OC.Cl | {
"ESOL (logS)": -8.8368958,
"LogP": 2.5423000000000013,
"Molecular Weight": 301.8139999999999,
"QED": 0.7246253200657314
} | C15H24ClNO3 | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C(C)(C)CO', '[3*]OC', 'Cl'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)CO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CC(OC(=O)CCn1ccccc1=O)c1nc2ccccc2s1 | {
"ESOL (logS)": -7.166111600000002,
"LogP": 3.1525000000000016,
"Molecular Weight": 328.39300000000003,
"QED": 0.675091553306883
} | C17H16N2O3S | ['[4*]C([8*])C', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[9*]n1ccccc1=O', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[1*]C(=O)CC[8*]', '[9*]n1ccccc1=O', ['8', '9']], ['[4*]C([8*])C', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
CCNC(=O)COc1cccc(NC(=O)NCc2ccncc2)c1 | {
"ESOL (logS)": -7.802372399999999,
"LogP": 1.9181999999999997,
"Molecular Weight": 328.372,
"QED": 0.7238374539708388
} | C17H20N4O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]'... |
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