smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CN1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccco3)cc2)CC1 | {
"ESOL (logS)": -6.246377600000001,
"LogP": 2.5578000000000003,
"Molecular Weight": 370.4780000000001,
"QED": 0.6371880694081441
} | C19H22N4O2S | ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])cc1', '[5*]NC(=S)N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccco1'] | [['[1*]C(=O)C=[7*]', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccco1', ['7', '7']]] |
Cc1nn(-c2ccccc2)cc1CCCNC(=O)c1cccc(F)c1 | {
"ESOL (logS)": -8.4277922,
"LogP": 3.6824200000000022,
"Molecular Weight": 337.39799999999997,
"QED": 0.697571964053207
} | C20H20FN3O | ['[9*]n1cc([16*])c(C)n1', '[16*]c1ccccc1', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1cc([16*])c(C)n1', ['8', '16']], ['[9*]n1cc([16*])c(C)n1', '[16*]c1ccccc1', ['9', '16']]] |
CNC(=O)c1oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc2c1C(=O)NC | {
"ESOL (logS)": -8.804997800000002,
"LogP": 3.720500000000002,
"Molecular Weight": 577.5940000000002,
"QED": 0.3250310851865429
} | C28H24FN5O6S | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1oc2cc([16*])c([16*])cc2c1[16*]', '[5*]N([5*])C', '[12*]S(C)(=O)=O', '[14*]c1ccc2c(n1)-c1cc3c(F)cccc3n1CO2', '[1*]C([6*])=O', '[5*]NC'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])C', '[14*]c1oc2cc([16*])c([16*])cc2c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1oc2cc([16*])c([16*])cc2c1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1oc2cc([16*])c([1... |
CCCCCNC(=O)C1CCN(C(=O)c2cccs2)CC1 | {
"ESOL (logS)": -7.759592400000001,
"LogP": 2.9067000000000016,
"Molecular Weight": 308.44700000000006,
"QED": 0.8215375211653816
} | C16H24N2O2S | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CC(C)Cn1nc(C(=O)N(C)CC(N)=O)c2ccccc2c1=O | {
"ESOL (logS)": -5.489612200000001,
"LogP": 0.6098000000000005,
"Molecular Weight": 316.36100000000005,
"QED": 0.8734103415701375
} | C16H20N4O3 | ['[8*]CC(C)C', '[9*]n1nc([14*])c2ccccc2c1=O', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC(N)=O', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2ccccc2c1=O', ['6', '14']], ['[8*]CC(C)C', '[9*]n1nc([14*])c2ccccc2c1=O', ['8', '9']]] |
CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(N2CCCC2)c1 | {
"ESOL (logS)": -10.399235100000004,
"LogP": 5.380170000000005,
"Molecular Weight": 525.4400000000003,
"QED": 0.2964379143032141
} | C26H26Cl2N6O2 | ['[16*]c1ccc(C(=N)N(C)C)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[5*]N1CCCC1', '[16*]c1ccc(C(=N)N(C)C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C(=N)N(C)C)cc1[16*]', ['6', '16']]... |
N#CC(NC(=O)C1CC1c1cccnc1)c1cnn(-c2ccccc2)c1 | {
"ESOL (logS)": -7.006702400000001,
"LogP": 2.7518800000000008,
"Molecular Weight": 343.39000000000004,
"QED": 0.7719361896282956
} | C20H17N5O | ['[4*]C([8*])C#N', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1cccnc1', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[4*]C([8*])C#N', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['9', '16']], ['[15*]C1CC1[15*]', '[16*]c1cccnc1', ['15', '16']]] |
CC(C)NC(=O)CNC(=O)COc1cc(Cl)ccc1Cl | {
"ESOL (logS)": -7.197155599999999,
"LogP": 2.013,
"Molecular Weight": 319.188,
"QED": 0.8427815424260859
} | C13H16Cl2N2O3 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cc(Cl)ccc1Cl'] | [['[1*]C(=O)C[4*]', '[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*]c1cc(Cl)ccc1Cl', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']]] |
OCc1csc(CCCOc2cccc(Cl)c2)n1 | {
"ESOL (logS)": -7.788688000000001,
"LogP": 3.3004000000000024,
"Molecular Weight": 283.78000000000003,
"QED": 0.8273113898602841
} | C13H14ClNO2S | ['[8*]CO', '[14*]c1csc([14*])n1', '[4*]CCC[8*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[8*]CO', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]CCC[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
CCc1cc(OCC(=O)N2CCC(C(=O)OC)CC2)ccc1Cl | {
"ESOL (logS)": -7.0793418,
"LogP": 2.692800000000001,
"Molecular Weight": 339.81899999999996,
"QED": 0.7739020000324631
} | C17H22ClNO4 | ['[8*]CC', '[16*]c1ccc(Cl)c([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]CC', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']]] |
CC(C)=CCC/C(C)=C/C[C@]12C[C@@H](C(=O)N[C@@H](C)C(=O)O)N(C(=O)[C@H](N)Cc3ccccc3)[C@H]1Nc1ccccc12 | {
"ESOL (logS)": -13.697052600000003,
"LogP": 4.519000000000002,
"Molecular Weight": 558.7230000000002,
"QED": 0.3007605396823455
} | C33H42N4O4 | ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', '[7*]=CC[8*]', '[5*]N1[C@H]([13*])C[C@]2([15*])c3ccccc3N[C@H]12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C)C(=O)O', '[1*]C(=O)[C@H](N)C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](N)C[8*]', '[5*]N1[C@H]([13*])C[C@]2([15*])c3ccccc3N[C@H]12', ['1', '5']], ['[4*][C@@H](C)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1[C@H]([13*])C[C@]2([15*])c3ccccc3N[C@H]12', ['6', '13']], ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['... |
COC(=O)CNc1cccc(C(=O)N2CCCC(O)C2)c1 | {
"ESOL (logS)": -4.697569,
"LogP": 0.8683999999999996,
"Molecular Weight": 292.335,
"QED": 0.8050517851440897
} | C15H20N2O4 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCCC(O)C1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCCC(O)C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -11.617017600000004,
"LogP": 4.613240000000004,
"Molecular Weight": 571.7220000000003,
"QED": 0.36243020717941465
} | C33H41N5O4 | ['[16*]c1c(C)cc(N)nc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@H]([4*])C([8*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C([8*])[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C([8*])[8... |
COC(=O)C(OC(=O)C1CCC(=O)NC1)C(C)C | {
"ESOL (logS)": -4.158815199999999,
"LogP": 0.25339999999999985,
"Molecular Weight": 257.28599999999994,
"QED": 0.7301643031800578
} | C12H19NO5 | ['[3*]OC', '[1*]C(=O)C([4*])C(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CCC(=O)NC1'] | [['[1*]C(=O)C([4*])C(C)C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C(C)C', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1CCC(=O)NC1', ['6', '15']]] |
NC(=O)CC1CCCCN1C(=O)c1c[nH]c2cccc(F)c12 | {
"ESOL (logS)": -5.0482624,
"LogP": 2.1770999999999994,
"Molecular Weight": 303.33700000000005,
"QED": 0.9111406345846854
} | C16H18FN3O2 | ['[8*]CC(N)=O', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[16*]c1c[nH]c2cccc(F)c12'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2cccc(F)c12', ['6', '16']], ['[8*]CC(N)=O', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
O=C(O)COc1c(Cl)cc(/C=C2/NC(=O)NC2=O)cc1Br | {
"ESOL (logS)": -5.7665904,
"LogP": 1.7462,
"Molecular Weight": 375.56200000000007,
"QED": 0.5491649965596193
} | C12H8BrClN2O5 | ['[4*]CC(=O)O', '[3*]O[3*]', '[7*]=Cc1cc(Cl)c([16*])c(Br)c1', '[7*]=C1NC(=O)NC1=O'] | [['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1cc(Cl)c([16*])c(Br)c1', ['3', '16']], ['[7*]=Cc1cc(Cl)c([16*])c(Br)c1', '[7*]=C1NC(=O)NC1=O', ['7', '7']]] |
CC(C)N(CC1CC1)S(=O)(=O)c1ccc(O)c(N)c1 | {
"ESOL (logS)": -6.0307672,
"LogP": 1.7834999999999999,
"Molecular Weight": 284.38100000000003,
"QED": 0.6374809012157486
} | C13H20N2O3S | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC1', '[12*]S(=O)(=O)c1ccc(O)c(N)c1'] | [['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(O)c(N)c1', ['5', '12']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
Cc1c(C(=O)N2CCN(c3nc(-c4cccc(F)c4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1 | {
"ESOL (logS)": -6.995499800000002,
"LogP": 2.741720000000001,
"Molecular Weight": 504.5510000000002,
"QED": 0.40370714632501614
} | C24H21FN8O2S | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1csc([14*])n1', '[16*]c1cccc(F)c1', '[14*]c1nn2cccc2c(=O)[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[14*]c1nn2cccc2c(=O)[nH]1', ['9', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cccc(F)c1', ['14', '16']]] |
CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2 | {
"ESOL (logS)": -10.288673799999998,
"LogP": -4.30690000000001,
"Molecular Weight": 1312.5840000000005,
"QED": 0.09856172726054173
} | C54H81N13O17S4 | ['[8*]CC(C)C', '[13*][C@@H]1CSSC[C@@H]2NC(=O)[C@@H]([15*])CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC2=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[8*]C(C)C', '[5*]N[5*]', '[1*]C(=O)CN', '[6*]C(=O)O', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[8*]C... | [['[1*]C(=O)CN', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@@H]1CSSC[C@@H]2NC(=O)[C@@H]([15*])CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC2=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', ['5', '15']], ['[6*]C(=O)O', '[13*][C@@H]1CSSC[C@@H]... |
C[C@H](CC(=O)N1CCOCC1)N[C@H](Cc1ccccc1)C(F)(F)F | {
"ESOL (logS)": -7.6549474,
"LogP": 2.3870000000000005,
"Molecular Weight": 344.377,
"QED": 0.8615671842596996
} | C17H23F3N2O2 | ['[1*]C(=O)C[C@H]([4*])C', '[5*]N1CCOCC1', '[5*]N[5*]', '[4*][C@H](C[8*])C(F)(F)F', '[16*]c1ccccc1'] | [['[1*]C(=O)C[C@H]([4*])C', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[C@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C[8*])C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C[8*])C(F)(F)F', '[16*]c1ccccc1', ['8', '16']]] |
CCc1ccc(CC(=O)Cc2csc(C)n2)s1 | {
"ESOL (logS)": -7.082222200000001,
"LogP": 3.4297200000000023,
"Molecular Weight": 265.40299999999996,
"QED": 0.8287455552230502
} | C13H15NOS2 | ['[8*]CC', '[14*]c1ccc([14*])s1', '[8*]CC(=O)C[8*]', '[14*]c1csc(C)n1'] | [['[8*]CC', '[14*]c1ccc([14*])s1', ['8', '14']], ['[8*]CC(=O)C[8*]', '[14*]c1ccc([14*])s1', ['8', '14']], ['[8*]CC(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
Cc1ccccc1OCC(=O)Nc1ccc(F)cc1 | {
"ESOL (logS)": -6.195056600000001,
"LogP": 3.151620000000001,
"Molecular Weight": 259.28,
"QED": 0.9155512434399601
} | C15H14FNO2 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)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*]c1ccccc1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']]] |
COc1ccccc1C1=NN=C(NCc2ccccc2)SC1 | {
"ESOL (logS)": -6.408639000000001,
"LogP": 3.291900000000002,
"Molecular Weight": 311.41,
"QED": 0.9421954003918679
} | C17H17N3OS | ['[3*]OC', '[5*]NC1=NN=C(c2ccccc2[16*])CS1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[5*]NC1=NN=C(c2ccccc2[16*])CS1', ['3', '16']], ['[4*]C[8*]', '[5*]NC1=NN=C(c2ccccc2[16*])CS1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cccc(OCC(=O)N2CCc3ccccc32)c1OC | {
"ESOL (logS)": -6.902085600000001,
"LogP": 2.671900000000001,
"Molecular Weight": 313.35300000000007,
"QED": 0.8513222004314722
} | C18H19NO4 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N1CCc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']]] |
COc1cccc(CS(=O)(=O)NCc2ccccc2C)c1 | {
"ESOL (logS)": -7.562102400000001,
"LogP": 2.6232200000000008,
"Molecular Weight": 305.39900000000006,
"QED": 0.8923301530615265
} | C16H19NO3S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]CS([12*])(=O)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1C'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CS([12*])(=O)=O', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
Cc1ccn(C(C)CC(=O)Nc2ccc(Cl)cc2F)n1 | {
"ESOL (logS)": -6.621125600000001,
"LogP": 3.573820000000002,
"Molecular Weight": 295.745,
"QED": 0.9370242984849614
} | C14H15ClFN3O | ['[9*]n1ccc(C)n1', '[1*]C(=O)CC([8*])C', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1F'] | [['[1*]C(=O)CC([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1F', ['5', '16']], ['[1*]C(=O)CC([8*])C', '[9*]n1ccc(C)n1', ['8', '9']]] |
Nc1cccc(C(=O)Nc2ccc(Cl)c(F)c2)n1 | {
"ESOL (logS)": -4.343603,
"LogP": 2.7086000000000006,
"Molecular Weight": 265.675,
"QED": 0.8771857514839055
} | C12H9ClFN3O | ['[14*]c1cccc(N)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccc(N)n1', ['6', '14']]] |
N#Cc1c(CSc2cn[nH]n2)cn2ccccc12 | {
"ESOL (logS)": -4.6463666,
"LogP": 2.22138,
"Molecular Weight": 255.306,
"QED": 0.7284427441467395
} | C12H9N5S | ['[16*]c1cn2ccccc2c1C#N', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1cn[nH]n1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cn2ccccc2c1C#N', ['8', '16']], ['[11*]S[11*]', '[14*]c1cn[nH]n1', ['11', '14']]] |
CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N(C)C | {
"ESOL (logS)": -6.270311800000002,
"LogP": 2.8267000000000015,
"Molecular Weight": 304.434,
"QED": 0.9296358781306646
} | C18H28N2O2 | ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CSc1nc(N)c(S(=O)(=O)c2ccc(C)cc2)s1 | {
"ESOL (logS)": -5.091370600000001,
"LogP": 2.588420000000001,
"Molecular Weight": 300.43,
"QED": 0.8820144825520658
} | C11H12N2O2S3 | ['[11*]SC', '[14*]c1nc(N)c(S(=O)(=O)c2ccc(C)cc2)s1'] | [['[11*]SC', '[14*]c1nc(N)c(S(=O)(=O)c2ccc(C)cc2)s1', ['11', '14']]] |
c1ccc(C2COc3ccc(C4=NCCO4)cc3C2)cc1 | {
"ESOL (logS)": -4.858624800000001,
"LogP": 3.182100000000002,
"Molecular Weight": 279.33899999999994,
"QED": 0.8450236838580816
} | C18H17NO2 | ['[16*]c1ccccc1', '[15*]C1COc2ccc(C3=NCCO3)cc2C1'] | [['[15*]C1COc2ccc(C3=NCCO3)cc2C1', '[16*]c1ccccc1', ['15', '16']]] |
O=C(NCCOCCO)c1cc(-c2ccc(Br)cc2)[nH]n1 | {
"ESOL (logS)": -7.748141799999999,
"LogP": 1.5778999999999999,
"Molecular Weight": 354.204,
"QED": 0.6591510172963998
} | C14H16BrN3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CCO', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](N)CO)CSSC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(... | {
"ESOL (logS)": -37.133086399999996,
"LogP": -16.56179999999998,
"Molecular Weight": 2549.8419999999974,
"QED": 0.01079995317193718
} | C107H165N35O34S2 | ['[8*][C@@H](C)CC', '[13*][C@@H]1NC(=O)CNC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)CNC(=O)CNC(=O)[C@@H]([13*])NC(=O)[C@H]([15*])CSSC[C@H]([13*])NC(=O)CNC1=O', '[8*]CCCN=C(N)N', '[8*]CC(=O)O', '[8*][C@@H](C)C... | [['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](N)CO', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], [... |
O=C(Cc1cccc(F)c1F)Nc1ccc(Cl)cn1 | {
"ESOL (logS)": -5.627069400000001,
"LogP": 3.1944000000000017,
"Molecular Weight": 282.67699999999996,
"QED": 0.9392210281778809
} | C13H9ClF2N2O | ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F', ['8', '16']]] |
Cc1ccc(F)c(NC(=O)COC(=O)c2ccccc2F)c1 | {
"ESOL (logS)": -6.362029600000001,
"LogP": 3.0687200000000017,
"Molecular Weight": 305.28000000000003,
"QED": 0.8832628201178786
} | C16H13F2NO3 | ['[16*]c1cc(C)ccc1F', '[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*]c1cc(C)ccc1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']]] |
Fc1ccccc1-c1cc(-c2c[nH]nc2-c2ccccn2)ccn1 | {
"ESOL (logS)": -6.491375800000001,
"LogP": 4.339800000000003,
"Molecular Weight": 316.339,
"QED": 0.6114945976805125
} | C19H13FN4 | ['[16*]c1ccccc1F', '[14*]c1cc([16*])ccn1', '[14*]c1n[nH]cc1[16*]', '[14*]c1ccccn1'] | [['[14*]c1n[nH]cc1[16*]', '[14*]c1ccccn1', ['14', '14']], ['[14*]c1cc([16*])ccn1', '[16*]c1ccccc1F', ['14', '16']], ['[14*]c1cc([16*])ccn1', '[14*]c1n[nH]cc1[16*]', ['16', '16']]] |
COc1cc(NC(=O)/C=C/c2ccccc2Cl)cc(OCCN2CCC(O)(c3ccccc3)CC2)c1.O=C(O)C(=O)O | {
"ESOL (logS)": -12.322451800000003,
"LogP": 4.518500000000002,
"Molecular Weight": 597.0640000000005,
"QED": 0.20680424592535537
} | C31H33ClN2O8 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1Cl', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCC([15*])(O)CC1', '[16*]c1ccccc1', 'O=C(O)C(=O)O'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCC([15*])(O)CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1... |
COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C[C@@H]3[C@@]4(C)CC=C(B5OC(C)(C)C(C)(C)O5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 | {
"ESOL (logS)": -9.961304200000006,
"LogP": 8.387700000000008,
"Molecular Weight": 594.6860000000001,
"QED": 0.2374174526281471
} | C37H59BO5 | ['[3*]OC', '[1*]C([6*])=O', '[15*][C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C[C@@H]3[C@@]4(C)CC=C(B5OC(C)(C)C(C)(C)O5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[15*][C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C[C@@H]3[C@@]4(C)CC=C(B5OC(C)(C)C(C)(C)O5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']]] |
Cc1c[nH]c(CN(C)C(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)n1 | {
"ESOL (logS)": -8.414848000000003,
"LogP": 4.375720000000004,
"Molecular Weight": 394.862,
"QED": 0.5448155491304902
} | C21H19ClN4O2 | ['[14*]c1nc(C)c[nH]1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2o1', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2o1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(C)c[nH]1', ['8', '14']], ['[8*]C[8*]', '[14*]c1nc2cc([16*])ccc2o1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1ccc(CNc2nnnn2-c2ccccc2)o1 | {
"ESOL (logS)": -5.291508800000001,
"LogP": 2.17582,
"Molecular Weight": 255.28100000000003,
"QED": 0.7734096641657561
} | C13H13N5O | ['[14*]c1ccc(C)o1', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nnnc1[14*]', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@@]32F)OCO4)cc(OC)c1O | {
"ESOL (logS)": -9.489169800000004,
"LogP": 4.226300000000005,
"Molecular Weight": 538.4840000000004,
"QED": 0.26635830290494933
} | C27H23FN2O9 | ['[3*]OC', '[5*]N[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2)[C@@]2(F)C(=O)OC[C@H]12)OCO3', '[16*]c1ccc([N+](=O)[O-])cc1', '[3*]OC'] | [['[3*]OC', '[5*]N[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2)[C@@]2(F)C(=O)OC[C@H]12)OCO3', ['3', '16']], ['[3*]OC', '[5*]N[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2)[C@@]2(F)C(=O)OC[C@H]12)OCO3', ['3', '16']], ['[5*]N[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2)[C@@]2(F)C(=O)OC[C@H]12)OCO3', '[16*]c... |
CN(C)C | {
"ESOL (logS)": -0.2525083999999999,
"LogP": 0.17779999999999996,
"Molecular Weight": 59.111999999999995,
"QED": 0.3844627806876072
} | C3H9N | ['CN(C)C'] | [] |
COCCN(C)CCN1CC2(CCN(C3CCOCC3)CC2)OC1=O | {
"ESOL (logS)": -7.477121800000002,
"LogP": 1.0304000000000018,
"Molecular Weight": 355.47900000000016,
"QED": 0.6799408432854266
} | C18H33N3O4 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])C', '[4*]CC[8*]', '[5*]N1CCC2(CC1)CN([10*])C(=O)O2', '[15*]C1CCOCC1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCC2(CC1)CN([10*])C(=O)O2', '[15*]C1CCOCC1', ['5', '15']], ['[4*]CC[8*]', '[5*]N1CCC2(CC1)CN([10*])C(=O)O2', ['8', '10']]] |
O=S(=O)(NCCNc1cc(-n2cccc2)ncn1)c1ccccc1 | {
"ESOL (logS)": -7.665505399999999,
"LogP": 1.6576999999999988,
"Molecular Weight": 343.4120000000001,
"QED": 0.6370024276239091
} | C16H17N5O2S | ['[12*]S(=O)(=O)c1ccccc1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[9*]n1cccc1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[9*]n1cccc1', '[14*]c1cc([14*])ncn1', ['9', '14']]] |
CCn1cc(NC(=O)c2cc(-c3cccs3)on2)c(C(N)=O)n1 | {
"ESOL (logS)": -6.2419544,
"LogP": 1.9706999999999997,
"Molecular Weight": 331.3570000000001,
"QED": 0.7411910633508318
} | C14H13N5O3S | ['[8*]CC', '[9*]n1cc([16*])c([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[14*]c1cccs1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])c([14*])n1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[6*]C(N)=O', '[9*]n1cc([16*])c([14*])n1', ['6', '14']], ['[8*]CC', '[9*]n1cc([16*])c([14*])n1', ['8', '9']], ['[14*]c1cc([14*])on1', '[14*]c1cccs1', ['14', '14']... |
Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1-c1ccccc1 | {
"ESOL (logS)": -4.984296799999999,
"LogP": 2.21272,
"Molecular Weight": 321.336,
"QED": 0.43996922358616497
} | C18H15N3O3 | ['[7*]=Cc1ccc2c(=O)n([9*])c(C)nc2c1', '[7*]=CC(=O)NO', '[16*]c1ccccc1'] | [['[7*]=Cc1ccc2c(=O)n([9*])c(C)nc2c1', '[7*]=CC(=O)NO', ['7', '7']], ['[7*]=Cc1ccc2c(=O)n([9*])c(C)nc2c1', '[16*]c1ccccc1', ['9', '16']]] |
O=C(c1noc2c1CCCC2)N1CCCN(c2nccs2)CC1 | {
"ESOL (logS)": -4.473371800000001,
"LogP": 2.3624,
"Molecular Weight": 332.42900000000003,
"QED": 0.844693093477167
} | C16H20N4O2S | ['[1*]C([6*])=O', '[14*]c1noc2c1CCCC2', '[5*]N1CCCN([5*])CC1', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[5*]N1CCCN([5*])CC1', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1noc2c1CCCC2', ['6', '14']]] |
Cc1cc(OC(=O)C2CCN(c3cnccn3)CC2)ccc1Cl | {
"ESOL (logS)": -5.841243200000002,
"LogP": 3.2604200000000017,
"Molecular Weight": 331.8030000000001,
"QED": 0.6379801470845674
} | C17H18ClN3O2 | ['[16*]c1ccc(Cl)c(C)c1', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c(C)c1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[14*]c1cnccn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
O=[N+]([O-])c1ccc(-c2nnc(-c3ccc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)o2)cc1 | {
"ESOL (logS)": -11.610469200000002,
"LogP": 7.132600000000004,
"Molecular Weight": 553.3760000000001,
"QED": 0.17249925098958752
} | C27H17BrN6O3 | ['[16*]c1ccc([N+](=O)[O-])cc1', '[14*]c1nnc([14*])o1', '[14*]c1nc2ccc([16*])cn2c1[14*]', '[16*]c1ccc(Br)cc1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[14*]c1nc2ccc([16*])cn2c1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc([N+](=O)[O-])cc1', ['14', '16']], ['[14*]c1nnc([14*])o1', '[14*]c1nc2ccc([16*])cn2c1[14*]', ['14', '16']], ['[14*]c1nc2ccc([16*])cn2c1[14*]', '[16*]c1ccc(Br)cc1', ['14', '16']]... |
CCOC(C)c1noc(Cn2nc(CC)c(CC)c(C#N)c2=O)n1 | {
"ESOL (logS)": -7.6607366,
"LogP": 1.76858,
"Molecular Weight": 331.37600000000003,
"QED": 0.760546445228629
} | C16H21N5O3 | ['[4*]CC', '[3*]O[3*]', '[4*]C([8*])C', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[9*]n1nc([14*])c([16*])c(C#N)c1=O', '[8*]CC', '[8*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[8*]C[8*]', '[9*]n1nc([14*])c([16*])c(C#N)c1=O', ['8', '9']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CC', '[9*]n1nc([14*])c([16*])c(C#N)c1=O', ['8', '14']], ['[8*]CC... |
Oc1ccc(/C=N/NC(=S)Nc2ccccc2O)cc1 | {
"ESOL (logS)": -4.8370618,
"LogP": 2.4183000000000003,
"Molecular Weight": 287.34400000000005,
"QED": 0.3017637029133967
} | C14H13N3O2S | ['[5*]NC(=S)N/N=C/c1ccc(O)cc1', '[16*]c1ccccc1O'] | [['[5*]NC(=S)N/N=C/c1ccc(O)cc1', '[16*]c1ccccc1O', ['5', '16']]] |
CCC(Sc1nc2ccncc2[nH]1)C(=O)Nc1ccccc1F | {
"ESOL (logS)": -7.464437600000002,
"LogP": 3.6064000000000016,
"Molecular Weight": 330.38800000000003,
"QED": 0.7012293312154497
} | C16H15FN4OS | ['[1*]C(=O)C([4*])CC', '[11*]S[11*]', '[14*]c1nc2ccncc2[nH]1', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2ccncc2[nH]1', ['11', '14']]] |
O=C(NCCCCCCNC(=O)Nc1cccnc1)Nc1cccnc1 | {
"ESOL (logS)": -10.059392,
"LogP": 2.980200000000001,
"Molecular Weight": 356.43000000000006,
"QED": 0.5179918751244308
} | C18H24N6O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCCCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[5*]N[... |
COCCNC(=O)Cn1nc(C)n2c(cc3cc(OC)ccc32)c1=O | {
"ESOL (logS)": -6.3462568,
"LogP": 0.7288199999999998,
"Molecular Weight": 344.3710000000001,
"QED": 0.6663015495448495
} | C17H20N4O4 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc(C)n2c(cc3cc([16*])ccc32)c1=O', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[9*]n1nc(C)n2c(cc3cc([16*])ccc32)c1=O', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)n2c(cc3cc([16*])ccc32)c1=O', ['8', '9']]] |
CCCC[C@H]([NH3+])[C@H]1CCOC2(CCCC2)C1 | {
"ESOL (logS)": -5.6632758,
"LogP": 2.5265000000000004,
"Molecular Weight": 226.3839999999999,
"QED": 0.7855163140802222
} | C14H28NO+ | ['[8*][C@@H]([NH3+])CCCC', '[15*][C@H]1CCOC2(CCCC2)C1'] | [['[8*][C@@H]([NH3+])CCCC', '[15*][C@H]1CCOC2(CCCC2)C1', ['8', '15']]] |
CN(C)C(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)o1 | {
"ESOL (logS)": -6.0591416,
"LogP": 1.5693999999999997,
"Molecular Weight": 321.35800000000006,
"QED": 0.7734858873403189
} | C14H15N3O4S | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']]] |
CCOC(=O)/C(C(=S)NCc1ccccc1)=C(/N)N1CCCC1 | {
"ESOL (logS)": -7.103097400000001,
"LogP": 1.9328,
"Molecular Weight": 333.4570000000002,
"QED": 0.47101693920224785
} | C17H23N3O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)/C(C(=S)N[5*])=C(/N)N1CCCC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)/C(C(=S)N[5*])=C(/N)N1CCCC1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[1*]C(=O)/C(C(=S)N[5*])=C(/N)N1CCCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccccc1-c1nc2sc(C3CCC3)nn2c1C#N | {
"ESOL (logS)": -5.859883800000001,
"LogP": 3.6055800000000024,
"Molecular Weight": 310.382,
"QED": 0.7411398490723584
} | C16H14N4OS | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1nn2c(C#N)c([14*])nc2s1', '[15*]C1CCC1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[14*]c1nn2c(C#N)c([14*])nc2s1', '[15*]C1CCC1', ['14', '15']], ['[14*]c1nn2c(C#N)c([14*])nc2s1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
Oc1ccc(Cn2cccn2)c2cccnc12 | {
"ESOL (logS)": -3.7632322000000005,
"LogP": 2.1852,
"Molecular Weight": 225.25100000000003,
"QED": 0.7268882611757094
} | C13H11N3O | ['[16*]c1ccc(O)c2ncccc12', '[8*]C[8*]', '[9*]n1cccn1'] | [['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(O)c2ncccc12', ['8', '16']]] |
CCC(C)N=C=S | {
"ESOL (logS)": -3.0914972,
"LogP": 1.8877,
"Molecular Weight": 115.201,
"QED": 0.3951877899596454
} | C5H9NS | ['CCC(C)N=C=S'] | [] |
CC(C)N(C)S(=O)(=O)N(C)C(C)c1ccc(-n2cncn2)cc1 | {
"ESOL (logS)": -7.2045968,
"LogP": 1.8451000000000004,
"Molecular Weight": 337.449,
"QED": 0.8063030030124212
} | C15H23N5O2S | ['[4*]C(C)C', '[5*]N(C)S(=O)(=O)N([5*])C', '[4*]C([8*])C', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[4*]C(C)C', '[5*]N(C)S(=O)(=O)N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[5*]N(C)S(=O)(=O)N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1nc(CN2CCN(c3c(C)n[nH]c3C)CC2)cs1 | {
"ESOL (logS)": -4.8024346,
"LogP": 2.1136600000000003,
"Molecular Weight": 291.424,
"QED": 0.9407618575370219
} | C14H21N5S | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1c(C)n[nH]c1C'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1c(C)n[nH]c1C', ['5', '16']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
CCOc1ccc(NC(=O)Cn2nc3c(N4CCCC4)nccn3c2=O)cc1 | {
"ESOL (logS)": -7.020046799999999,
"LogP": 1.5285999999999997,
"Molecular Weight": 382.4240000000001,
"QED": 0.6948909080151933
} | C19H22N6O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc2c([14*])nccn2c1=O', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCCC1', '[9*]n1nc2c([14*])nccn2c1=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc2c([14*])nccn2c1=O', ['8', '9']]] |
Cc1cc(C)cc(NC(=O)CSc2nnc(C3CC3)n2N)c1 | {
"ESOL (logS)": -6.376663800000001,
"LogP": 2.21694,
"Molecular Weight": 317.4180000000001,
"QED": 0.6521330568100988
} | C15H19N5OS | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[14*]c1nnc([14*])n1N', '[15*]C1CC1', ['14', '15']]] |
CCCOC(=O)c1c(C)c(C(=O)OC(C)(C)C)c(C)n1CCN1CCOCC1 | {
"ESOL (logS)": -8.868295600000001,
"LogP": 2.959240000000001,
"Molecular Weight": 394.5120000000002,
"QED": 0.662452770368131
} | C21H34N2O5 | ['[4*]CCC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1c([14*])c(C)c([16*])c1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c([14*])c(C)c([16*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[9*]n1c([14*])c(C)c([1... |
COc1ccccc1CNS(=O)(=O)c1ccc(Cl)cc1F | {
"ESOL (logS)": -7.189342000000002,
"LogP": 2.9662000000000015,
"Molecular Weight": 329.78,
"QED": 0.9171934229214475
} | C14H13ClFNO3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1F'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1F', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CCC(CCCC1=CC(=O)OC1)COS(=O)(=O)[O-].[Na+] | {
"ESOL (logS)": -11.344972600000002,
"LogP": 2.315899999999999,
"Molecular Weight": 490.6380000000003,
"QED": 0.15343049106657522
} | C25H39NaO6S | ['[15*][C@]1(C)C2=CCCC(C)(C)[C@H]2CC[C@@H]1C', '[4*]CC(CC[8*])CCCC1=CC(=O)OC1', '[3*]OS(=O)(=O)[O-]', '[Na+]'] | [['[3*]OS(=O)(=O)[O-]', '[4*]CC(CC[8*])CCCC1=CC(=O)OC1', ['3', '4']], ['[4*]CC(CC[8*])CCCC1=CC(=O)OC1', '[15*][C@]1(C)C2=CCCC(C)(C)[C@H]2CC[C@@H]1C', ['8', '15']]] |
CCCCCCCCCCCCCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCCCCCCCCCCCCC)(CC3)CC4)(CC1)CC2 | {
"ESOL (logS)": -43.22996399999998,
"LogP": 14.001299999999976,
"Molecular Weight": 801.4749999999991,
"QED": 0.04277183479846313
} | C53H108N4+4 | ['[4*]CCCCCCCCCCCCCCCCCC', '[5*][N+]12CC[N+]([5*])(CC1)CC2', '[4*]CCCCC[4*]', '[5*][N+]12CC[N+]([5*])(CC1)CC2', '[4*]CCCCCCCCCCCCCCCCCC'] | [['[4*]CCCCCCCCCCCCCCCCCC', '[5*][N+]12CC[N+]([5*])(CC1)CC2', ['4', '5']], ['[4*]CCCCC[4*]', '[5*][N+]12CC[N+]([5*])(CC1)CC2', ['4', '5']], ['[4*]CCCCC[4*]', '[5*][N+]12CC[N+]([5*])(CC1)CC2', ['4', '5']], ['[4*]CCCCCCCCCCCCCCCCCC', '[5*][N+]12CC[N+]([5*])(CC1)CC2', ['4', '5']]] |
Cc1ncc(-c2ccnc(Nc3ccc(C(N)=O)c(F)c3)n2)n1C(C)C | {
"ESOL (logS)": -7.232154400000001,
"LogP": 3.2110200000000013,
"Molecular Weight": 354.38900000000007,
"QED": 0.732890713959955
} | C18H19FN6O | ['[9*]n1c([14*])cnc1C', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[6*]C(N)=O', '[8*]C(C)C'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[8*]C(C)C', '[9*]n1c([14*])cnc1C', ['8', '9']], ['[9*]n1c([14*])cnc1C', '[14*]c1ccnc([14*])n1', ['14', '14']]] |
O=C(Oc1cccc2cccnc12)c1cnn(Cc2ccccc2)c1 | {
"ESOL (logS)": -6.842269800000001,
"LogP": 3.698800000000002,
"Molecular Weight": 329.359,
"QED": 0.4230509358866141
} | C20H15N3O2 | ['[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1cccc2cccnc12', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cccc2cccnc12', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)C1CC1)CC2 | {
"ESOL (logS)": -6.954374800000002,
"LogP": 3.587900000000002,
"Molecular Weight": 337.4190000000002,
"QED": 0.8557481690300759
} | C21H23NO3 | ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1c1ccccc1', '[3*]OC', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])c([16*])cc2C1c1ccccc1', ['1', '5']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1c1ccccc1', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1c1ccccc1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
N#Cc1ccc(OCc2ccsc2)cc1OC(C(=O)O)c1ccoc1 | {
"ESOL (logS)": -9.279082600000002,
"LogP": 3.9964800000000027,
"Molecular Weight": 355.3710000000001,
"QED": 0.6885474159943406
} | C18H13NO5S | ['[16*]c1ccc(C#N)c([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccsc1', '[3*]O[3*]', '[4*]C([8*])C(=O)O', '[16*]c1ccoc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])C(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']], ['[4*]C([8*])C(=O)O', '[16*]c1ccoc1', ['8', '16']]] |
CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1 | {
"ESOL (logS)": -8.318098599999999,
"LogP": 2.4548000000000005,
"Molecular Weight": 346.383,
"QED": 0.7394670865119478
} | C18H22N2O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)N([10*])C(=O)NC1[13*]', '[8*]CCCC(=O)O', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=C(C)N([10*])C(=O)NC1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[8*]CCCC(=O)O', '[1*]C(=O)C1=C(C)N([10*])C(=O)NC1[13*]', ['8', '10']], ['[1*]C(=O)C1=C(C)N([10*])C(=O)NC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
Cc1cc(CN(C)C(=O)Nc2ccc3nc(C(C)C)sc3c2)no1 | {
"ESOL (logS)": -7.2989406000000026,
"LogP": 4.380020000000004,
"Molecular Weight": 344.44000000000005,
"QED": 0.7622085638815466
} | C17H20N4O2S | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', '[8*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[8*]C(C)C', '[14*]c1nc2ccc([16*])cc2s1', ['8', '14']]] |
CNC(=O)Oc1ccc(C(=O)NCc2ccccc2)cc1OC(=O)NC | {
"ESOL (logS)": -6.521059200000002,
"LogP": 2.053,
"Molecular Weight": 357.3660000000001,
"QED": 0.7594175242551786
} | C18H19N3O5 | ['[5*]NC', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]NC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', [... |
COc1ccccc1CNC(=O)NC(C)Cc1ccc(O)cc1 | {
"ESOL (logS)": -7.616843,
"LogP": 2.831200000000001,
"Molecular Weight": 314.385,
"QED": 0.7676287792268961
} | C18H22N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C(C)C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]... |
Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@@H](C)c3n[nH]c(=O)o3)cc2OCCNC(=O)OC(C)(C)C)c(Cl)c1Cl | {
"ESOL (logS)": -11.749662400000004,
"LogP": 3.953020000000003,
"Molecular Weight": 583.4290000000003,
"QED": 0.2348798269022839
} | C24H28Cl2N6O7 | ['[14*]c1[nH]c(C)c(Cl)c1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[14*]c1n[nH]c(=O)o1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ... |
CN1CCCC(CN2CCN(Cc3ccc(-c4cccc(-c5nc6cc(F)ccc6[nH]5)c4)cc3)CC2)C1 | {
"ESOL (logS)": -10.497606400000004,
"LogP": 5.4954000000000045,
"Molecular Weight": 497.66200000000026,
"QED": 0.38208373321225664
} | C31H36FN5 | ['[15*]C1CCCN(C)C1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1cccc([16*])c1', '[14*]c1nc2cc(F)ccc2[nH]1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCCN(C)C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc2cc(F)ccc2[nH]1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cccc([16*])c1', ['16... |
CN(C(=O)C1CC1)c1ccccc1C(=O)Nc1cnc2ccccc2c1 | {
"ESOL (logS)": -7.109229400000002,
"LogP": 3.8599000000000023,
"Molecular Weight": 345.4020000000001,
"QED": 0.7808781455073309
} | C21H19N3O2 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[15*]C1CC1', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cnc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1cnc2ccccc2c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
Cc1ccc2c(C[C@H](N)C(=O)NC3CCN(Cc4c[nH]c5ccc(Cl)cc45)CC3)c[nH]c2c1 | {
"ESOL (logS)": -9.3797012,
"LogP": 4.261620000000002,
"Molecular Weight": 464.01300000000015,
"QED": 0.34411176694926293
} | C26H30ClN5O | ['[16*]c1c[nH]c2cc(C)ccc12', '[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1c[nH]c2ccc(Cl)cc12'] | [['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1c[nH]c2cc(C)ccc12', ['8', '16']], ['[4*]C[8*]', '[16*]c1c[nH]c2ccc(Cl)cc12', ['8', '16']]] |
CN(CCC#N)C(=O)C1CCN(C(=O)c2ccoc2)CC1 | {
"ESOL (logS)": -5.2773214,
"LogP": 1.50388,
"Molecular Weight": 289.33500000000004,
"QED": 0.8412977005431057
} | C15H19N3O3 | ['[5*]N([5*])C', '[4*]CCC#N', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']]] |
COc1ccc(C(=O)C(CCC(CNC(C)(C)C)C(=O)c2ccc(OC)cc2)CNC(C)(C)C)cc1 | {
"ESOL (logS)": -15.513156400000003,
"LogP": 5.558200000000006,
"Molecular Weight": 496.69200000000023,
"QED": 0.35378507694965283
} | C30H44N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC(CCC(C[4*])C([6*])=O)C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[3*]OC', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(CCC(C[4*])C([6*])=O)C([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(CCC(C[4*])C([6*])=O)C([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], [... |
CC1(C)CNC(=O)c2ccc(-c3cc(-c4ccc(C5(C#N)CCOCC5)cc4)cnc3N)cc21 | {
"ESOL (logS)": -7.295925000000003,
"LogP": 4.590580000000003,
"Molecular Weight": 452.5580000000003,
"QED": 0.6052410177760877
} | C28H28N4O2 | ['[16*]c1ccc2c(c1)C(C)(C)CNC2=O', '[16*]c1cnc(N)c([16*])c1', '[16*]c1ccc([16*])cc1', '[15*]C1(C#N)CCOCC1'] | [['[15*]C1(C#N)CCOCC1', '[16*]c1ccc([16*])cc1', ['15', '16']], ['[16*]c1ccc2c(c1)C(C)(C)CNC2=O', '[16*]c1cnc(N)c([16*])c1', ['16', '16']], ['[16*]c1cnc(N)c([16*])c1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
COc1cccc(NC(C(N)=O)c2ccccc2)c1 | {
"ESOL (logS)": -6.269322000000001,
"LogP": 2.3337000000000003,
"Molecular Weight": 256.305,
"QED": 0.8625830932587116
} | C15H16N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[4*]C([8*])C(N)=O', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C([8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C([8*])C(N)=O', '[16*]c1ccccc1', ['8', '16']]] |
CCCNC(=O)NC(C)c1ccc(NC(=O)NC2CC2)cc1 | {
"ESOL (logS)": -7.4978838,
"LogP": 2.7407000000000012,
"Molecular Weight": 304.39400000000006,
"QED": 0.6515184322384235
} | C16H24N4O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[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']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*... |
O=C(Cn1ccn(-c2ccc(F)cc2)c(=O)c1=O)Nc1ccccc1C(F)(F)F | {
"ESOL (logS)": -6.6907566,
"LogP": 2.7958000000000007,
"Molecular Weight": 407.323,
"QED": 0.5341048219832204
} | C19H13F4N3O3 | ['[1*]C(=O)C[8*]', '[9*]n1ccn([9*])c(=O)c1=O', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ccn([9*])c(=O)c1=O', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1ccn([9*])c(=O)c1=O', '[16*]c1ccc(F)cc1', ['9', '16']]] |
COc1ccc(NC(=O)c2cn(C3CC3)c(=O)c3ccccc23)cn1 | {
"ESOL (logS)": -6.368399600000001,
"LogP": 2.992300000000001,
"Molecular Weight": 335.363,
"QED": 0.795342400189263
} | C19H17N3O3 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c2ccccc2c1=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2ccccc2c1=O', ['6', '16']], ['[9*]n1cc([16*])c2ccccc2c1=O', '[15*]C1CC1', ['9', '15']]] |
CC(=O)N1CCC(C(=O)Oc2cccc(Cl)c2)CC1 | {
"ESOL (logS)": -4.446238800000001,
"LogP": 2.5039000000000007,
"Molecular Weight": 281.7390000000001,
"QED": 0.6180308824201365
} | C14H16ClNO3 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
Cc1ccc(NC(=O)Cn2cc(Br)cn2)c(N)c1 | {
"ESOL (logS)": -4.951035,
"LogP": 2.17492,
"Molecular Weight": 309.16700000000003,
"QED": 0.8535632726601501
} | C12H13BrN4O | ['[16*]c1ccc(C)cc1N', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc(Br)cn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1N', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc(Br)cn1', ['8', '9']]] |
COc1nc(C)cc(C)c1CNC(=O)C1CCOc2ccccc2C1 | {
"ESOL (logS)": -6.448345800000001,
"LogP": 2.964640000000001,
"Molecular Weight": 340.42300000000006,
"QED": 0.929479839374535
} | C20H24N2O3 | ['[3*]OC', '[14*]c1nc(C)cc(C)c1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCOc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc(C)cc(C)c1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCOc2ccccc2C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1nc(C)cc(C)c1[16*]', ['8', '16']]] |
CN(Cc1cn[nH]c1)C(=O)Cc1ccc2ccccc2c1 | {
"ESOL (logS)": -6.075246600000001,
"LogP": 2.764000000000001,
"Molecular Weight": 279.343,
"QED": 0.798021103417833
} | C17H17N3O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cn[nH]c1', '[1*]C(=O)C[8*]', '[16*]c1ccc2ccccc2c1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cn[nH]c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
C[C@@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12)C(=O)OC(C)(C)C | {
"ESOL (logS)": -10.758937800000004,
"LogP": 3.935500000000003,
"Molecular Weight": 491.54400000000027,
"QED": 0.27914229570886673
} | C27H29N3O6 | ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2ccccc12', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)[C@H]([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=... |
CC1(C)CCC(CNC(=O)CN2CCCS2(=O)=O)CC1 | {
"ESOL (logS)": -5.264463,
"LogP": 1.3544999999999996,
"Molecular Weight": 302.44000000000005,
"QED": 0.8523351734116016
} | C14H26N2O3S | ['[15*]C1CCC(C)(C)CC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCS1(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCS1(=O)=O', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCC(C)(C)CC1', ['8', '15']]] |
O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1ccsc1)c1ccsc1.[Br-] | {
"ESOL (logS)": -10.5909194,
"LogP": 1.6707999999999998,
"Molecular Weight": 564.5670000000002,
"QED": 0.24431501547013773
} | C26H30BrNO4S2 | ['[1*]C(=O)C([8*])([8*])O', '[3*]O[3*]', '[5*][N+]12CCC(CC1)[C@@H]([15*])C2', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[16*]c1ccsc1', '[16*]c1ccsc1', '[Br-]'] | [['[1*]C(=O)C([8*])([8*])O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[5*][N+]12CCC(CC1)[C@@H]([15*])C2', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCC[4*]', '[5*][N+]12CCC(CC1)[C@@H]([15*])C2', ['4', '5']], ['[1*]C(=O)C([8*])([8*])O', '[16*]c1ccsc1', ['8... |
Cn1cc(C(=O)Nc2ccc3[nH]c(C(F)F)nc3c2)c(C(C)(C)C)n1 | {
"ESOL (logS)": -6.201481800000002,
"LogP": 3.783800000000002,
"Molecular Weight": 347.3690000000001,
"QED": 0.7568850633301689
} | C17H19F2N5O | ['[14*]c1nn(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2[nH]1', '[8*]C(F)F', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2[nH]1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[8*]C(F)F', '[14*]c1nc2cc([16*])ccc2[nH]1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1nn(C)cc1[16*]', ['8', '14']]] |
COc1cc(C(C)=O)ccc1OC(=O)c1cccc2ncccc12 | {
"ESOL (logS)": -6.7713344000000015,
"LogP": 3.6652000000000022,
"Molecular Weight": 321.33200000000005,
"QED": 0.4166282194018862
} | C19H15NO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(C)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc2ncccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2ncccc12', ['6', '16']]] |
N=C(N)/N=C(\N)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 | {
"ESOL (logS)": -5.833714500000003,
"LogP": 2.1926700000000006,
"Molecular Weight": 513.6020000000004,
"QED": 0.20793957637726324
} | C28H31N7O3 | ['[5*]N/C(N)=N/C(=N)N', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccc([16*])cc4c2C[C@@]3(O)C1C5', '[4*]C[8*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccc([16*])cc4c2C[C@@]3(O)C1C5', ['4', '5']], ['[5*]N/C(N)=N/C(=N)N', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccc([16*])cc4c2C[C@@]3(O)C1C5', ['5', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
Cc1nc(C)n(CC2CCCN2CC(=O)Nc2nncs2)n1 | {
"ESOL (logS)": -5.473952199999999,
"LogP": 0.8495399999999997,
"Molecular Weight": 321.40999999999997,
"QED": 0.8780473677128385
} | C13H19N7OS | ['[9*]n1nc(C)nc1C', '[8*]C[8*]', '[5*]N1CCCC1[13*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nncs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[8*]C[8*]', '[9*]n1nc(C)nc1C', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']]] |
COc1ccc(F)cc1C(=O)CCCC(=O)NC(C)(C)C | {
"ESOL (logS)": -7.801454800000001,
"LogP": 3.102000000000002,
"Molecular Weight": 295.354,
"QED": 0.8204457276135203
} | C16H22FNO3 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[1*]C(=O)CCCC([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)CCCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCCC([6*])=O', '[16*]c1ccc(F)cc1[16*]', ['6', '16']]] |
O=C1C2CC2C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)=NN1c1ccc(F)cc1 | {
"ESOL (logS)": -8.867159400000004,
"LogP": 4.608400000000005,
"Molecular Weight": 433.5270000000001,
"QED": 0.691905518913963
} | C26H28FN3O2 | ['[10*]N1N=C(c2ccc([16*])cc2)C2CC2C1=O', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[15*]C1CCC1', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[10*]N1N=C(c2ccc([16*])cc2)C2CC2C1=O', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[15*]C1CCC1', ['5', '15']], ['[10*]N1N=C(c2ccc([16*])cc2)C2CC2C1=O', '[16*]c1ccc(F)cc1', ['10', '16']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.