smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(C)(C)C(=O)C1CC(=O)c2ccccc2C1=O | {
"ESOL (logS)": -3.5894710000000005,
"LogP": 2.687100000000001,
"Molecular Weight": 244.29,
"QED": 0.7135424798626171
} | C15H16O3 | ['[6*]C(=O)C(C)(C)C', '[15*]C1CC(=O)c2ccccc2C1=O'] | [['[6*]C(=O)C(C)(C)C', '[15*]C1CC(=O)c2ccccc2C1=O', ['6', '15']]] |
CNS(=O)(=O)c1ccc(C(=O)NCCCn2cccn2)cc1 | {
"ESOL (logS)": -6.941936999999999,
"LogP": 0.6112999999999995,
"Molecular Weight": 322.39,
"QED": 0.7305636084858228
} | C14H18N4O3S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1cccn1', ['8', '9']]] |
COC(=O)[C@@H](NC(=O)O[C@@H]1CC[C@]2(CO2)[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC)C(C)C | {
"ESOL (logS)": -9.838761800000002,
"LogP": 2.986600000000001,
"Molecular Weight": 439.5490000000002,
"QED": 0.3525701211832596
} | C23H37NO7 | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[15*][C@@H]1[C@H]([15*])CC[C@]2(CO2)[C@@H]1[15*]', '[13*][C@H]1O[C@@]1([13*])C', '[7*]=CC[8*]', '[7*]=C(C)C', '[3*]OC'] | [['[1*]C(=O)[C@@H]([4*])C(C)C', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@@H]1[C@H]([15*])CC[C@]2(CO2)[C@@H]1[15*]', ['3', '15']], ['[3*]OC', '[15*][C@@H]1[C@H]([15*])CC[C@]2(CO2)[C@@H]1[15*]', ['3', '15']], ['[1*]C(=O)[C@@H]([4... |
CCOC(=O)C1=C(N2CCOCC2)C(=O)N(c2ccc(Br)cc2)C1 | {
"ESOL (logS)": -6.1459816,
"LogP": 1.9450999999999998,
"Molecular Weight": 395.25300000000004,
"QED": 0.729913718803645
} | C17H19BrN2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(N2CCOCC2)C(=O)N([10*])C1', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C1=C(N2CCOCC2)C(=O)N([10*])C1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C1=C(N2CCOCC2)C(=O)N([10*])C1', '[16*]c1ccc(Br)cc1', ['10', '16']]] |
OC[C@H](Nc1cncc(-c2ccc(O)c(Cl)c2)n1)c1ccccc1 | {
"ESOL (logS)": -7.429450600000002,
"LogP": 3.648100000000002,
"Molecular Weight": 341.79800000000006,
"QED": 0.6599270604552226
} | C18H16ClN3O2 | ['[4*][C@H]([8*])CO', '[5*]N[5*]', '[14*]c1cncc([14*])n1', '[16*]c1ccc(O)c(Cl)c1', '[16*]c1ccccc1'] | [['[4*][C@H]([8*])CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cncc([14*])n1', ['5', '14']], ['[4*][C@H]([8*])CO', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1cncc([14*])n1', '[16*]c1ccc(O)c(Cl)c1', ['14', '16']]] |
O=C(Nc1ncc(Cc2cc(Cl)ccc2Cl)s1)c1cccs1 | {
"ESOL (logS)": -8.132982600000002,
"LogP": 5.3545000000000025,
"Molecular Weight": 369.29800000000006,
"QED": 0.6732062764997775
} | C15H10Cl2N2OS2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cnc([14*])s1', '[8*]C[8*]', '[16*]c1cc(Cl)ccc1Cl', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[8*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cc(Cl)ccc1Cl', ['8', '16']]] |
O=C(Nc1ccc(-c2cccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)c2)cc1)c1ccncc1 | {
"ESOL (logS)": -9.447036600000002,
"LogP": 6.563000000000004,
"Molecular Weight": 458.44300000000004,
"QED": 0.3203059742065705
} | C26H17F3N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1cccc([16*])c1', '[14*]c1nc2cc([16*])ccc2[nH]1', '[8*]C(F)(F)F', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1nc2cc([16*])ccc2[nH]1', ['8', '16']], ['[14*]c1nc2cc([16*])ccc2[nH]1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cccc([... |
COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCC3CCCO3)C2)cc1Cl | {
"ESOL (logS)": -7.756982400000001,
"LogP": 2.0445,
"Molecular Weight": 416.92700000000025,
"QED": 0.7666236119610146
} | C18H25ClN2O5S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c(Cl)c1', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1ccc([16*])c(Cl)c1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
O=C(Cc1ccc2ccccc2c1)Nc1ccc(N2CCOCC2)nc1 | {
"ESOL (logS)": -6.673129600000002,
"LogP": 3.252600000000001,
"Molecular Weight": 347.4180000000002,
"QED": 0.7870751275548972
} | C21H21N3O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccc2ccccc2c1', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
Cc1c(NCc2cccnc2)cccc1C(=O)N1CCCC1CO | {
"ESOL (logS)": -6.798937000000001,
"LogP": 2.5990200000000017,
"Molecular Weight": 325.4120000000001,
"QED": 0.886714205160414
} | C19H23N3O2 | ['[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', ['6', '16']], ['[8*]CO', '[5*]N1CCCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Fc1cc(COc2ccccn2)c2ncccc2c1 | {
"ESOL (logS)": -5.547613800000001,
"LogP": 3.347900000000001,
"Molecular Weight": 254.264,
"QED": 0.718583302053263
} | C15H11FN2O | ['[16*]c1cc(F)cc2cccnc12', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccccn1', ['3', '14']], ['[4*]C[8*]', '[16*]c1cc(F)cc2cccnc12', ['8', '16']]] |
CN(C)c1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12 | {
"ESOL (logS)": -9.732678800000002,
"LogP": 4.121000000000002,
"Molecular Weight": 426.52400000000017,
"QED": 0.36380040940808533
} | C25H26N6O | ['[5*]N(C)C', '[14*]c1n[nH]c2ccc([16*])cc12', '[16*]c1cncc([16*])c1', '[3*]O[3*]', '[4*]C[C@@H](N)C[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[3*]O[3*]', '[4*]C[C@@H](N)C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cncc([16*])c1', ['3', '16']], ['[5*]N(C)C', '[14*]c1n[nH]c2ccc([16*])cc12', ['5', '14']], ['[4*]C[C@@H](N)C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[14*]c1n[nH]c2ccc([16*])cc12', '[16*]c1cncc([16*])c1', ['16', '16']]] |
CC1=C(O)C(=O)[C@H]2O[C@H]2C1=O | {
"ESOL (logS)": -0.3002381999999997,
"LogP": -0.26239999999999997,
"Molecular Weight": 154.12099999999998,
"QED": 0.48783497466147396
} | C7H6O4 | ['CC1=C(O)C(=O)[C@H]2O[C@H]2C1=O'] | [] |
CCc1cc(NC2CCCCNC2=O)n2nccc2n1 | {
"ESOL (logS)": -4.1572569999999995,
"LogP": 1.3722999999999994,
"Molecular Weight": 273.34000000000003,
"QED": 0.885804867558437
} | C14H19N5O | ['[8*]CC', '[14*]c1cc([14*])n2nccc2n1', '[5*]N[5*]', '[15*]C1CCCCNC1=O'] | [['[5*]N[5*]', '[14*]c1cc([14*])n2nccc2n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCCNC1=O', ['5', '15']], ['[8*]CC', '[14*]c1cc([14*])n2nccc2n1', ['8', '14']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O | {
"ESOL (logS)": -37.70672610000001,
"LogP": -5.552729999999992,
"Molecular Weight": 1649.8300000000008,
"QED": 0.011144224182469034
} | C77H108N20O21 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H](N)CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CCC(=O)O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]'... |
Cc1ccc([S@+]([O-])C2=C(Cl)C(=O)C=CC2=O)cc1 | {
"ESOL (logS)": -4.286981,
"LogP": 2.2610200000000003,
"Molecular Weight": 280.73199999999997,
"QED": 0.6166732609341331
} | C13H9ClO3S | ['Cc1ccc([S@+]([O-])C2=C(Cl)C(=O)C=CC2=O)cc1'] | [] |
[C-]#[N+]c1ccc([C@@H]2CN3CCN(C(=O)C4CCc5cc(-n6cnnn6)ncc54)C[C@H]3CO2)c(OC)c1F | {
"ESOL (logS)": -6.638091900000001,
"LogP": 2.069889999999999,
"Molecular Weight": 504.52600000000024,
"QED": 0.49790374500666934
} | C25H25FN8O3 | ['[5*][N+]#[C-]', '[16*]c1ccc([16*])c(F)c1[16*]', '[5*]N1CCN2C[C@@H]([13*])OC[C@@H]2C1', '[1*]C(=O)C1CCc2cc([14*])ncc21', '[9*]n1cnnn1', '[3*]OC'] | [['[1*]C(=O)C1CCc2cc([14*])ncc21', '[5*]N1CCN2C[C@@H]([13*])OC[C@@H]2C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1[16*]', ['3', '16']], ['[5*][N+]#[C-]', '[16*]c1ccc([16*])c(F)c1[16*]', ['5', '16']], ['[9*]n1cnnn1', '[1*]C(=O)C1CCc2cc([14*])ncc21', ['9', '14']], ['[5*]N1CCN2C[C@@H]([13*])OC[C@@H]2C1', '[16*]c1c... |
O=C1c2ccccc2C(=O)C1c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -4.871430600000002,
"LogP": 4.156200000000002,
"Molecular Weight": 291.133,
"QED": 0.7393506014474306
} | C15H8Cl2O2 | ['[15*]C1C(=O)c2ccccc2C1=O', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[15*]C1C(=O)c2ccccc2C1=O', '[16*]c1ccc(Cl)c(Cl)c1', ['15', '16']]] |
CC(=O)c1ccc(NC(=O)N2CCC(OCC(C)C)C2)cc1C | {
"ESOL (logS)": -7.440330000000001,
"LogP": 3.4764200000000027,
"Molecular Weight": 318.41700000000003,
"QED": 0.8456681514306115
} | C18H26N2O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])C1', '[3*]O[3*]', '[4*]CC(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])C1', ['3', '15']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
COC(=O)CN1CCc2onc(-c3cccc4ccccc34)c2C1 | {
"ESOL (logS)": -5.634973800000001,
"LogP": 3.025900000000001,
"Molecular Weight": 322.36400000000015,
"QED": 0.6938527682365575
} | C19H18N2O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCc2onc([14*])c2C1', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2onc([14*])c2C1', ['4', '5']], ['[5*]N1CCc2onc([14*])c2C1', '[16*]c1cccc2ccccc12', ['14', '16']]] |
CC(CN1CCCC1=O)NC(=O)c1ccc(C(F)(F)F)[nH]c1=O | {
"ESOL (logS)": -5.238694799999999,
"LogP": 1.1343999999999999,
"Molecular Weight": 331.294,
"QED": 0.8677518546149672
} | C14H16F3N3O3 | ['[4*]C(C)C[8*]', '[10*]N1CCCC1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])c(=O)[nH]1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(=O)[nH]1', ['6', '16']], ['[4*]C(C)C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])c(=O)[nH]1', ['8', '14']]] |
CCc1ccc(-n2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)cn2)cc1 | {
"ESOL (logS)": -9.221430400000003,
"LogP": 3.6915000000000022,
"Molecular Weight": 366.41700000000003,
"QED": 0.5969080487508125
} | C21H22N2O4 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[9*]n1cc([16*])cn1', '[6*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[6*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', ['6', '16']], ['[8*]... |
COCC(=O)N1CCN(C(C)C(=O)NCCc2ccccc2C)CC1 | {
"ESOL (logS)": -7.368922400000001,
"LogP": 0.8328200000000012,
"Molecular Weight": 347.4590000000001,
"QED": 0.7937428334057459
} | C19H29N3O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
CC1CCCC(C)N1C(=O)CCc1ccc(N2CCOCC2)c(N)c1 | {
"ESOL (logS)": -6.393344400000001,
"LogP": 2.8275000000000006,
"Molecular Weight": 345.48700000000014,
"QED": 0.8526983928588998
} | C20H31N3O2 | ['[5*]N1C(C)CCCC1C', '[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])c(N)c1', '[5*]N1CCOCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1C(C)CCCC1C', ['1', '5']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])c(N)c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])c(N)c1', ['8', '16']]] |
CCNC(=O)c1c(-c2cc(CC)ccc2OC)cnnc1N | {
"ESOL (logS)": -6.2295394,
"LogP": 2.0465,
"Molecular Weight": 300.362,
"QED": 0.8816368217834195
} | C16H20N4O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnnc(N)c1[16*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]CC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnnc(N)c1[16*]', ['6', '16']], ['[8*]CC', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[16*]c1cnnc(N)c1[16*]', '[16*]c1ccc([16*])c([16*])c1', ['16', '16']... |
Cc1ccc2c(c1Br)C(C(O)CO)NCC2 | {
"ESOL (logS)": -3.5156854000000006,
"LogP": 1.2975199999999998,
"Molecular Weight": 286.1690000000001,
"QED": 0.7678280025190561
} | C12H16BrNO2 | ['Cc1ccc2c(c1Br)C(C(O)CO)NCC2'] | [] |
Cc1cc2ncc(CNCc3cnn(C)c3)cn2n1 | {
"ESOL (logS)": -4.5955832,
"LogP": 1.0610199999999999,
"Molecular Weight": 256.313,
"QED": 0.7580230632491733
} | C13H16N6 | ['[16*]c1cnc2cc(C)nn2c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cnc2cc(C)nn2c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CNC1=NC(=O)C2(CC(C)(C)Oc3ccc(F)cc32)N1 | {
"ESOL (logS)": -1.9742527999999993,
"LogP": 1.2872999999999997,
"Molecular Weight": 277.299,
"QED": 0.7498102578478375
} | C14H16FN3O2 | ['CNC1=NC(=O)C2(CC(C)(C)Oc3ccc(F)cc32)N1'] | [] |
CC(=O)c1c(C)nc(C)nc1SCc1ccc(C)cc1 | {
"ESOL (logS)": -6.766638800000001,
"LogP": 3.896760000000003,
"Molecular Weight": 286.4,
"QED": 0.4855449802757719
} | C16H18N2OS | ['[6*]C(C)=O', '[14*]c1nc(C)nc(C)c1[16*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(C)cc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[6*]C(C)=O', '[14*]c1nc(C)nc(C)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(C)nc(C)c1[16*]', ['11', '14']]] |
CCC=CCCC(OC(=O)c1ccc(Br)cc1)C1=CCCCC1=O | {
"ESOL (logS)": -10.650280000000002,
"LogP": 5.400300000000005,
"Molecular Weight": 391.3050000000002,
"QED": 0.4617668518596124
} | C20H23BrO3 | ['[7*]=CCC', '[4*]C(CCC=[7*])C1=CCCCC1=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(CCC=[7*])C1=CCCCC1=O', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[7*]=CCC', '[4*]C(CCC=[7*])C1=CCCCC1=O', ['7', '7']]] |
CCCc1nnc(NC(=O)N(Cc2ccccc2)C2CC2)s1 | {
"ESOL (logS)": -8.234739000000001,
"LogP": 3.6871000000000027,
"Molecular Weight": 316.4300000000001,
"QED": 0.8840036181699709
} | C16H20N4OS | ['[8*]CCC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[8*]CCC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ... |
N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCNC(=O)C1=O | {
"ESOL (logS)": -7.995900300000005,
"LogP": 1.272670000000006,
"Molecular Weight": 597.7610000000003,
"QED": 0.12329984095344752
} | C31H47N7O5 | ['[5*]NC(=N)N', '[4*]CCC[8*]', '[13*][C@@H]1NC(=O)CCCCCCCCCNC(=O)C(=O)[C@@H]([13*])NC(=O)[C@H]2CCCN2C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[8*]', '[13*][C@@H]1NC(=O)CCCCCCCCCNC(=O)C(=O)[C@@H]([13*])NC(=O)[C@H]2CCCN2C1=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1NC(=O)CCCCCCCCCNC(=O)C(=O)[C@@H]([13*])NC(=O)[C@H]2CCCN2C1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NC(=O)c1ccc(F)c(COc2cc(F)ccc2N)c1 | {
"ESOL (logS)": -5.5968865999999995,
"LogP": 2.2249,
"Molecular Weight": 278.258,
"QED": 0.8416366505177867
} | C14H12F2N2O2 | ['[6*]C(N)=O', '[16*]c1ccc(F)c([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cc(F)ccc1N'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(F)ccc1N', ['3', '16']], ['[6*]C(N)=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)c([16*])c1', ['8', '16']]] |
Cc1nc(N(C)c2cccc(F)c2)sc1C(C)O | {
"ESOL (logS)": -5.530760800000001,
"LogP": 3.4118200000000027,
"Molecular Weight": 266.34099999999995,
"QED": 0.9244920732933226
} | C13H15FN2OS | ['[14*]c1nc(C)c([14*])s1', '[5*]N([5*])C', '[16*]c1cccc(F)c1', '[8*]C(C)O'] | [['[5*]N([5*])C', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[5*]N([5*])C', '[16*]c1cccc(F)c1', ['5', '16']], ['[8*]C(C)O', '[14*]c1nc(C)c([14*])s1', ['8', '14']]] |
CCC(C)NC(=O)c1cc(-c2cccnc2)n(-c2ccc(F)cc2)n1 | {
"ESOL (logS)": -7.5770642000000015,
"LogP": 3.601700000000002,
"Molecular Weight": 338.386,
"QED": 0.7730912191438316
} | C19H19FN4O | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', '[16*]c1cccnc1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1cccnc1', ['14', '16']]] |
CC1CN(C(=O)Cn2nnc3ccccc3c2=O)CC(C)O1 | {
"ESOL (logS)": -3.0676698,
"LogP": 0.42729999999999935,
"Molecular Weight": 302.33400000000006,
"QED": 0.8036246628956846
} | C15H18N4O3 | ['[5*]N1CC(C)OC(C)C1', '[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nnc2ccccc2c1=O', ['8', '9']]] |
O=C(O)Cn1c(=O)c2cc(Cl)ccc2n(Cc2ccc(Br)cc2F)c1=O | {
"ESOL (logS)": -6.938361000000001,
"LogP": 2.8511000000000015,
"Molecular Weight": 441.64000000000004,
"QED": 0.6750113540687626
} | C17H11BrClFN2O4 | ['[8*]CC(=O)O', '[9*]n1c(=O)c2cc(Cl)ccc2n([9*])c1=O', '[8*]C[8*]', '[16*]c1ccc(Br)cc1F'] | [['[8*]CC(=O)O', '[9*]n1c(=O)c2cc(Cl)ccc2n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)c2cc(Cl)ccc2n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(Br)cc1F', ['8', '16']]] |
CCN(C(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12)c1cccc(Cl)c1 | {
"ESOL (logS)": -9.311245400000004,
"LogP": 5.319400000000004,
"Molecular Weight": 432.90700000000015,
"QED": 0.42858438484916783
} | C25H21ClN2O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c2ccccc2c1=O', '[16*]c1ccc([16*])cc1', '[3*]OC', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2ccccc2c1=O', ['6', '16']], ['[9*]n1cc([16*])c2ccccc2c1=O', '[16*]c1ccc([16*])cc1', ['9... |
O=C(O)C1CCCN(CCOC(c2ccc(Cl)cc2)c2ccco2)C1 | {
"ESOL (logS)": -9.362242200000003,
"LogP": 3.835600000000003,
"Molecular Weight": 363.8410000000001,
"QED": 0.8094129170730744
} | C19H22ClNO4 | ['[6*]C(=O)O', '[5*]N1CCCC([15*])C1', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', '[14*]c1ccco1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[6*]C(=O)O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C([8*])[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1ccc(-c2noc(CNC(=O)c3cccs3)n2)cc1 | {
"ESOL (logS)": -6.173008600000001,
"LogP": 3.036520000000001,
"Molecular Weight": 299.355,
"QED": 0.8037200534234558
} | C15H13N3O2S | ['[16*]c1ccc(C)cc1', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
COc1cccc(N2CCN(C(=O)COc3ccccc3)CC2)c1 | {
"ESOL (logS)": -6.826019200000001,
"LogP": 2.4228000000000005,
"Molecular Weight": 326.3960000000001,
"QED": 0.8461820897072578
} | C19H22N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']]] |
CCC(CO)NCc1ccc(-c2ccccc2)o1.Cl | {
"ESOL (logS)": -7.731261600000001,
"LogP": 3.2289000000000017,
"Molecular Weight": 281.78299999999996,
"QED": 0.8544349205865102
} | C15H20ClNO2 | ['[4*]C(CC)CO', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[16*]c1ccccc1', 'Cl'] | [['[4*]C(CC)CO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(-c2nc(C(=O)N/N=C/c3ccccc3)cc3c2[nH]c2ccccc23)cc1 | {
"ESOL (logS)": -8.998954400000002,
"LogP": 5.155600000000003,
"Molecular Weight": 420.47200000000015,
"QED": 0.30461420404197126
} | C26H20N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc2c([nH]c3ccccc32)c([14*])n1', '[6*]C(=O)N/N=C/c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)N/N=C/c1ccccc1', '[14*]c1cc2c([nH]c3ccccc32)c([14*])n1', ['6', '14']], ['[14*]c1cc2c([nH]c3ccccc32)c([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cccc(-c2nc3c(c(SCc4ccccc4Cl)n2)Cc2c(CO)cnc(C)c2O3)c1 | {
"ESOL (logS)": -9.991868400000005,
"LogP": 6.289940000000006,
"Molecular Weight": 476.0010000000003,
"QED": 0.23778281709736573
} | C26H22ClN3O2S | ['[16*]c1cccc(C)c1', '[14*]c1nc([14*])c2c(n1)Oc1c(C)ncc([16*])c1C2', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1Cl', '[8*]CO'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[8*]CO', '[14*]c1nc([14*])c2c(n1)Oc1c(C)ncc([16*])c1C2', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc([14*])c2c(n1)Oc1c(C)ncc([16*])c1C2', ['11', '14']], ['[14*]c1nc([14*])c2c(n1)Oc1c(C)ncc([16*])c1C2', '[16*]c1cccc(C)c1', ['14', '... |
c1cc(-c2ccnn2CCOC2CCCCCC2)ccn1 | {
"ESOL (logS)": -7.366659200000001,
"LogP": 3.6845000000000026,
"Molecular Weight": 285.3909999999999,
"QED": 0.7866527304437995
} | C17H23N3O | ['[16*]c1ccncc1', '[9*]n1nccc1[14*]', '[4*]CC[8*]', '[3*]O[3*]', '[15*]C1CCCCCC1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCCCC1', ['3', '15']], ['[4*]CC[8*]', '[9*]n1nccc1[14*]', ['8', '9']], ['[9*]n1nccc1[14*]', '[16*]c1ccncc1', ['14', '16']]] |
Nc1cc(Cc2nccs2)ccc1OCCN1CCOCC1 | {
"ESOL (logS)": -7.075539000000001,
"LogP": 2.0271,
"Molecular Weight": 319.4300000000002,
"QED": 0.8256265297119747
} | C16H21N3O2S | ['[16*]c1ccc([16*])c(N)c1', '[8*]C[8*]', '[14*]c1nccs1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[8*]C[8*]', '[14*]c1nccs1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])c(N)c1', ['8', '16']]] |
CC(C)OCCCNC(=O)NC1CCCCNC1=O | {
"ESOL (logS)": -6.051160199999999,
"LogP": 0.7693999999999996,
"Molecular Weight": 271.361,
"QED": 0.6242786285143098
} | C13H25N3O3 | ['[4*]C(C)C', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCNC1=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCNC1=O', ['5', '15']]] |
CC(C)Oc1cccc(N2C(NCc3c[nH]c4ccccc34)=Nc3ccncc3S2(=O)=O)c1 | {
"ESOL (logS)": -8.605460400000004,
"LogP": 4.336300000000003,
"Molecular Weight": 461.54700000000014,
"QED": 0.46067964874466766
} | C24H23N5O3S | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]NC1=Nc2ccncc2S(=O)(=O)N1[5*]', '[4*]C[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]NC1=Nc2ccncc2S(=O)(=O)N1[5*]', ['4', '5']], ['[5*]NC1=Nc2ccncc2S(=O)(=O)N1[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
O=C(Nc1ccc(C2=CCN(C(=O)C3CCCO3)CC2)nc1)N1Cc2ccncc2C1 | {
"ESOL (logS)": -6.040777000000001,
"LogP": 2.819000000000001,
"Molecular Weight": 419.4850000000002,
"QED": 0.8266652898118343
} | C23H25N5O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[5*]N1CC=C(c2ccc([16*])cn2)CC1', '[1*]C([6*])=O', '[13*]C1CCCO1', '[5*]N1Cc2ccncc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2ccncc2C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC=C(c2ccc([16*])cn2)CC1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CC=C(c2ccc([16*])cn2)CC1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']]] |
Cc1ccc(-n2ccnc2S(=O)(=O)CC(N)=O)cc1C | {
"ESOL (logS)": -4.6940858,
"LogP": 0.7481399999999997,
"Molecular Weight": 293.348,
"QED": 0.8993843498119072
} | C13H15N3O3S | ['[16*]c1ccc(C)c(C)c1', '[9*]n1ccnc1S(=O)(=O)CC(N)=O'] | [['[9*]n1ccnc1S(=O)(=O)CC(N)=O', '[16*]c1ccc(C)c(C)c1', ['9', '16']]] |
COc1ccc(CC(=O)NCCCn2c(C)nc3ccccc32)cc1 | {
"ESOL (logS)": -8.7364842,
"LogP": 3.1023200000000015,
"Molecular Weight": 337.423,
"QED": 0.6741233558284009
} | C20H23N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1c(C)nc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1c(C)nc2ccccc21', ['8', '9']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C/C=C/c1cc(OC)c(O[C@@H](C)C(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 | {
"ESOL (logS)": -12.140241000000003,
"LogP": 4.412900000000004,
"Molecular Weight": 416.4700000000002,
"QED": 0.5312206380052874
} | C23H28O7 | ['[7*]=CC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]O[3*]', '[4*][C@@H](C)C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[4*][C@@H](C)C([6*])=O', ['3', '4']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC'... |
COCCNc1ncc2c(n1)CCN2c1ccccc1 | {
"ESOL (logS)": -6.2244162,
"LogP": 2.2291,
"Molecular Weight": 270.33599999999996,
"QED": 0.8443207360258521
} | C15H18N4O | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[5*]N1CCc2nc([14*])ncc21', '[16*]c1ccccc1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2nc([14*])ncc21', ['5', '14']], ['[5*]N1CCc2nc([14*])ncc21', '[16*]c1ccccc1', ['5', '16']]] |
CC(C)CCCCNC(=O)c1cc(=O)[nH]c2cc(F)ccc12 | {
"ESOL (logS)": -7.9337420000000005,
"LogP": 3.223300000000001,
"Molecular Weight": 304.36500000000007,
"QED": 0.8049065272800012
} | C17H21FN2O2 | ['[4*]CCCCC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(=O)[nH]c2cc(F)ccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(=O)[nH]c2cc(F)ccc12', ['6', '16']]] |
CCc1ccc(S(=O)(=O)NC(C)(C)c2nc(C)c(C)s2)s1 | {
"ESOL (logS)": -7.546454600000002,
"LogP": 3.5974400000000024,
"Molecular Weight": 344.52700000000004,
"QED": 0.9014056313760354
} | C14H20N2O2S3 | ['[8*]CC', '[12*]S(=O)(=O)c1ccc([14*])s1', '[5*]N[5*]', '[4*]C([8*])(C)C', '[14*]c1nc(C)c(C)s1'] | [['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([14*])s1', ['5', '12']], ['[8*]CC', '[12*]S(=O)(=O)c1ccc([14*])s1', ['8', '14']], ['[4*]C([8*])(C)C', '[14*]c1nc(C)c(C)s1', ['8', '14']]] |
CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)Cc1cccs1 | {
"ESOL (logS)": -6.0553501999999995,
"LogP": 1.7401999999999997,
"Molecular Weight": 303.39099999999996,
"QED": 0.7794405402503439
} | C14H17N5OS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1nc2c(cnn2C)c(=O)[nH]1', '[4*]C[8*]', '[14*]c1cccs1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2c(cnn2C)c(=O)[nH]1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cc1ccc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1C | {
"ESOL (logS)": -5.881756400000002,
"LogP": 3.095640000000002,
"Molecular Weight": 344.4360000000001,
"QED": 0.930280733721509
} | C18H20N2O3S | ['[16*]c1ccc(C)c(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCCS1(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCCS1(=O)=O', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1', ['6', '16']]] |
CC(C)C[C@@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1Cc2cccc... | {
"ESOL (logS)": -93.3149813,
"LogP": 9.921270000000117,
"Molecular Weight": 4029.125999999989,
"QED": 0.009567195480213345
} | C225H300N40O29 | ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)CN', '[5*]N1Cc2ccccc2C[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N1CC2CCCCC2[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4... | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N1Cc2ccccc2C[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC2CCCCC2[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5... |
CC[C@H](C)C(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O | {
"ESOL (logS)": -8.402947400000002,
"LogP": 3.7174000000000027,
"Molecular Weight": 372.4170000000001,
"QED": 0.4483395029486685
} | C21H24O6 | ['[1*]C(=O)[C@@H](C)CC', '[3*]O[3*]', '[4*][C@@H](CC=[7*])C1=CC(=O)c2c(O)ccc(O)c2C1=O', '[7*]=C(C)C'] | [['[1*]C(=O)[C@@H](C)CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*][C@@H](CC=[7*])C1=CC(=O)c2c(O)ccc(O)c2C1=O', ['3', '4']], ['[4*][C@@H](CC=[7*])C1=CC(=O)c2c(O)ccc(O)c2C1=O', '[7*]=C(C)C', ['7', '7']]] |
Cc1cc(C(=O)O)nn1Cc1cc(N(C)C)cc2sc(N3CC=CCC3)nc12 | {
"ESOL (logS)": -7.605937400000004,
"LogP": 3.3800200000000027,
"Molecular Weight": 397.5040000000002,
"QED": 0.6655173901496111
} | C20H23N5O2S | ['[9*]n1nc([14*])cc1C', '[6*]C(=O)O', '[8*]C[8*]', '[14*]c1nc2c([16*])cc([16*])cc2s1', '[5*]N(C)C', '[5*]N1CC=CCC1'] | [['[5*]N1CC=CCC1', '[14*]c1nc2c([16*])cc([16*])cc2s1', ['5', '14']], ['[5*]N(C)C', '[14*]c1nc2c([16*])cc([16*])cc2s1', ['5', '16']], ['[6*]C(=O)O', '[9*]n1nc([14*])cc1C', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc([14*])cc1C', ['8', '9']], ['[8*]C[8*]', '[14*]c1nc2c([16*])cc([16*])cc2s1', ['8', '16']]] |
CCCn1cc(C(=O)NC2CC2c2ccccc2)c(C)n1 | {
"ESOL (logS)": -6.851999600000001,
"LogP": 2.8874200000000014,
"Molecular Weight": 283.375,
"QED": 0.9168516832458128
} | C17H21N3O | ['[8*]CCC', '[9*]n1cc([16*])c(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1[15*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(C)n1', ['6', '16']], ['[8*]CCC', '[9*]n1cc([16*])c(C)n1', ['8', '9']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
CCN(C)c1ccccc1NC(=O)N1CCC(O)(C(F)(F)F)CC1 | {
"ESOL (logS)": -5.801457000000001,
"LogP": 3.0638000000000014,
"Molecular Weight": 345.365,
"QED": 0.8852375358693904
} | C16H22F3N3O2 | ['[4*]CC', '[5*]N([5*])C', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])(O)CC1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])(O)CC1', ['1', '5']], ['[4*]CC', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C(F)(F)F', '[5*]N1CCC([15*])(O)CC1', ['8', '15']]] |
O=C(CCS(=O)(=O)c1ccccn1)Nc1ccccc1F | {
"ESOL (logS)": -6.3962868,
"LogP": 2.0232,
"Molecular Weight": 308.33400000000006,
"QED": 0.9166068207445248
} | C14H13FN2O3S | ['[1*]C(=O)CCS(=O)(=O)c1ccccn1', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)CCS(=O)(=O)c1ccccn1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']]] |
COc1ccc(F)c(NC(=O)c2cnc3[nH]nc(C)c3c2)c1 | {
"ESOL (logS)": -5.205598200000001,
"LogP": 2.6663200000000007,
"Molecular Weight": 300.29300000000006,
"QED": 0.7790361447525078
} | C15H13FN4O2 | ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc2[nH]nc(C)c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc2[nH]nc(C)c2c1', ['6', '16']]] |
COc1cc(/C=C/C(=O)NO)ccc1OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C)cc1 | {
"ESOL (logS)": -12.530196000000004,
"LogP": 4.423620000000003,
"Molecular Weight": 499.5670000000002,
"QED": 0.14657297968448685
} | C29H29N3O5 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=CC(=O)NO', '[3*]O[3*]', '[4*]C[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[C@@H]([4*])C[8*]', ['3', '4']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ... |
O=C(CCc1ccccc1)Oc1ccc(O[C@@H]2CCCCNC2=O)cc1 | {
"ESOL (logS)": -8.202740600000002,
"LogP": 3.2723000000000013,
"Molecular Weight": 353.4180000000001,
"QED": 0.6393806094382398
} | C21H23NO4 | ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[15*][C@@H]1CCCCNC1=O'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1CCCCNC1=O', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=c1[nH]c2ncc(-c3ccc(-n4ccnn4)cc3)nc2n1CC1CCCCC1 | {
"ESOL (logS)": -6.456691200000003,
"LogP": 2.9476000000000013,
"Molecular Weight": 375.4360000000003,
"QED": 0.5917280143125185
} | C20H21N7O | ['[9*]n1c(=O)[nH]c2ncc([14*])nc21', '[16*]c1ccc([16*])cc1', '[9*]n1ccnn1', '[8*]C[8*]', '[15*]C1CCCCC1'] | [['[8*]C[8*]', '[9*]n1c(=O)[nH]c2ncc([14*])nc21', ['8', '9']], ['[8*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[9*]n1ccnn1', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1c(=O)[nH]c2ncc([14*])nc21', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCNC(=O)C1CCN(c2cc(-c3ccccc3)nc3ccnn23)C1 | {
"ESOL (logS)": -5.9695292,
"LogP": 2.3587,
"Molecular Weight": 335.4110000000001,
"QED": 0.7949533949169431
} | C19H21N5O | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])C1', '[14*]c1cc([14*])n2nccc2n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])C1', '[14*]c1cc([14*])n2nccc2n1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['6', '15']], ['[14*]c1cc([14*])n2nccc2n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccc(C(=O)NCCN(C)C)c2nc3ccccc3cc12.Cl.Cl | {
"ESOL (logS)": -7.307772400000002,
"LogP": 3.8314200000000036,
"Molecular Weight": 380.319,
"QED": 0.7000715809177928
} | C19H23Cl2N3O | ['[16*]c1ccc(C)c2cc3ccccc3nc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N(C)C', 'Cl', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c2cc3ccccc3nc12', ['6', '16']]] |
O=C(C1CCCN1c1cc(C(F)(F)F)ccn1)N1CCOCC1 | {
"ESOL (logS)": -4.312436400000001,
"LogP": 1.9279999999999997,
"Molecular Weight": 329.3220000000002,
"QED": 0.8317046319629126
} | C15H18F3N3O2 | ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[14*]c1cc([16*])ccn1', '[8*]C(F)(F)F', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N1CCCC1[13*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
C#Cc1cccc(NC(=O)CSc2nnc(-c3ccc(C(F)(F)F)cn3)o2)c1 | {
"ESOL (logS)": -8.018487600000002,
"LogP": 3.8625000000000025,
"Molecular Weight": 404.37300000000005,
"QED": 0.5137965454100005
} | C18H11F3N4O2S | ['[16*]c1cccc(C#C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc(C#C)c1', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1ccc([16*])cn1', ['14', '14']]] |
CC(C)=CCC/C(C)=C/COC(=O)c1cc(-c2ccccc2)nn1C(C)(C)C | {
"ESOL (logS)": -10.992696400000003,
"LogP": 6.1546000000000065,
"Molecular Weight": 380.5320000000001,
"QED": 0.4269938552374588
} | C24H32N2O2 | ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', '[4*]CC=[7*]', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[4*]CC=[7*]', ['7', '7']], ['[8*]C(C)(C)C', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[9*]n1nc([14*])c... |
COC(=O)[C@H](C)[C@@H](NC(=O)[C@@H](C)n1cncn1)c1ccccc1 | {
"ESOL (logS)": -6.7280292,
"LogP": 1.5056999999999992,
"Molecular Weight": 316.36100000000005,
"QED": 0.8163528350088316
} | C16H20N4O3 | ['[3*]OC', '[1*]C(=O)[C@H](C)[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([8*])C', '[9*]n1cncn1', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H](C)[C@@H]([4*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@H]([8*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](C)[C@@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([8*])C', '[9*]n1cncn1', ['8', '9']], ['[1*]C(=O)[C@H](C)[C@@H]([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC(C)C(NC(=O)c1cccc(F)c1)C(=O)OC | {
"ESOL (logS)": -6.283476,
"LogP": 2.1432,
"Molecular Weight": 267.3,
"QED": 0.8315417110110696
} | C14H18FNO3 | ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1', '[3*]OC'] | [['[1*]C(=O)C([4*])C(C)CC', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']]] |
CCOC(=O)c1c(NC(=O)c2ccc(C)s2)sc(C)c1C | {
"ESOL (logS)": -7.032553600000002,
"LogP": 4.163860000000003,
"Molecular Weight": 323.4390000000001,
"QED": 0.8594434308788166
} | C15H17NO3S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc(C)c(C)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(C)s1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1sc(C)c(C)c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1sc(C)c(C)c1[16*]', ['6', '16']]] |
O=C(c1cc(COc2ccc3c(c2)CCCC3)on1)N1CCCC1 | {
"ESOL (logS)": -6.681747200000002,
"LogP": 3.368400000000002,
"Molecular Weight": 326.39600000000013,
"QED": 0.8642405687317555
} | C19H22N2O3 | ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCCC2', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCCC2', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']]] |
Cc1nn(C)c2c(N3CCCCCC3)nc(C3CC3)nc12 | {
"ESOL (logS)": -4.6050466000000005,
"LogP": 2.929520000000001,
"Molecular Weight": 285.395,
"QED": 0.8508836148103917
} | C16H23N5 | ['[14*]c1nc([14*])c2c(n1)c(C)nn2C', '[5*]N1CCCCCC1', '[15*]C1CC1'] | [['[5*]N1CCCCCC1', '[14*]c1nc([14*])c2c(n1)c(C)nn2C', ['5', '14']], ['[14*]c1nc([14*])c2c(n1)c(C)nn2C', '[15*]C1CC1', ['14', '15']]] |
O=C(CC1CCCCC1)Nc1ccc(C(=O)O)cc1 | {
"ESOL (logS)": -6.231221200000001,
"LogP": 3.293700000000001,
"Molecular Weight": 261.321,
"QED": 0.8735329865066046
} | C15H19NO3 | ['[1*]C(=O)C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCOCCOCCOc1ccc2nc(/N=N/c3ccc(N(C)C)cc3)sc2c1)C(c1ccccc1)c1ccccc1)C1CCCCC1 | {
"ESOL (logS)": -27.108984400000004,
"LogP": 7.286800000000013,
"Molecular Weight": 974.2419999999997,
"QED": 0.03614739833683212
} | C53H67N9O7S | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C([8*])[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(/N=N/c2nc3ccc([16*])cc3s2)cc1', '[5*]N(C)C', ... | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*... |
C[N+](C)(C)CCOC(=S)OCC[N+](C)(C)C.[Cl-].[Cl-] | {
"ESOL (logS)": -2.7508338000000006,
"LogP": -5.2750999999999975,
"Molecular Weight": 321.31399999999996,
"QED": 0.359813476599473
} | C11H26Cl2N2O2S | ['[5*][N+](C)(C)C', '[4*]CC[4*]', '[3*]OC(=S)O[3*]', '[4*]CC[4*]', '[5*][N+](C)(C)C', '[Cl-]', '[Cl-]'] | [['[3*]OC(=S)O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC(=S)O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*][N+](C)(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*][N+](C)(C)C', ['4', '5']]] |
C=CCOc1ccccc1CN(CCc1ccccc1)C(=O)c1cccc(S(C)(=O)=O)c1 | {
"ESOL (logS)": -12.623546400000002,
"LogP": 4.540000000000004,
"Molecular Weight": 449.5720000000001,
"QED": 0.42645740027601864
} | C26H27NO4S | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[16*]c1cccc(S(C)(=O)=O)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(S(C)(=O)=O)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc... |
COc1ccc(OC)c(NC(=O)Nc2cc(-c3ccccc3)n[nH]2)c1 | {
"ESOL (logS)": -7.5307524,
"LogP": 3.7379000000000007,
"Molecular Weight": 338.367,
"QED": 0.6611131959944527
} | C18H18N4O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[14*... |
NC(c1ccccc1Cl)P(=O)(O)O | {
"ESOL (logS)": -3.293045999999999,
"LogP": 1.4749999999999996,
"Molecular Weight": 221.57999999999996,
"QED": 0.6606970335241736
} | C7H9ClNO3P | ['[8*]C(N)P(=O)(O)O', '[16*]c1ccccc1Cl'] | [['[8*]C(N)P(=O)(O)O', '[16*]c1ccccc1Cl', ['8', '16']]] |
CCOc1ccc(Cl)cc1NC(=O)c1nonc1N | {
"ESOL (logS)": -5.2570654,
"LogP": 1.9561999999999995,
"Molecular Weight": 282.687,
"QED": 0.888206197942016
} | C11H11ClN4O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nonc1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nonc1N', ['6', '14']]] |
O=C(Cn1cnnn1)Nc1cccnc1-n1cccn1 | {
"ESOL (logS)": -3.813862199999999,
"LogP": -0.10750000000000126,
"Molecular Weight": 270.25600000000003,
"QED": 0.7092221243225434
} | C11H10N8O | ['[1*]C(=O)C[8*]', '[9*]n1cnnn1', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[9*]n1cccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnnn1', ['8', '9']], ['[9*]n1cccn1', '[14*]c1ncccc1[16*]', ['9', '14']]] |
CCOc1ncccc1C(=O)NC(C)c1cccc(N2CCCC2)c1 | {
"ESOL (logS)": -8.304566800000002,
"LogP": 3.571500000000002,
"Molecular Weight": 339.4390000000002,
"QED": 0.8740092861187835
} | C20H25N3O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cccc([16*])c1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C([8*])C', '[16*]c1cccc([16*])c... |
CN(Cc1ccc(F)cc1)C(=O)CCc1ccccc1O | {
"ESOL (logS)": -7.0906458000000026,
"LogP": 3.1225000000000027,
"Molecular Weight": 287.334,
"QED": 0.9175581570360923
} | C17H18FNO2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1O'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1O', ['8', '16']]] |
Cn1cc(-c2cccc(COc3cc(N)nc4[nH]nnc34)c2)cn1 | {
"ESOL (logS)": -5.4045308,
"LogP": 1.9145999999999996,
"Molecular Weight": 321.344,
"QED": 0.5943250689836578
} | C16H15N7O | ['[16*]c1cnn(C)c1', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cc(N)nc2[nH]nnc12'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(N)nc2[nH]nnc12', ['3', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[16*]c1cnn(C)c1', '[16*]c1cccc([16*])c1', ['16', '16']]] |
Cc1cccc(NC(=O)Cc2nnc(-c3sccc3C)o2)c1 | {
"ESOL (logS)": -6.612536600000001,
"LogP": 3.596140000000002,
"Molecular Weight": 313.38200000000006,
"QED": 0.7988764671717613
} | C16H15N3O2S | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1nnc([14*])o1', '[14*]c1sccc1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1sccc1C', ['14', '14']]] |
CC(NC(=O)COc1ccc(C(=O)NC2CCCC2)cc1)C1CC1 | {
"ESOL (logS)": -8.409728600000001,
"LogP": 2.6525,
"Molecular Weight": 330.4280000000001,
"QED": 0.80750366818897
} | C19H26N2O3 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6'... |
COc1cccc(CCC(=O)Nc2ncc(C)s2)c1OC | {
"ESOL (logS)": -7.698812,
"LogP": 3.040020000000001,
"Molecular Weight": 306.38700000000006,
"QED": 0.890850807881082
} | C15H18N2O3S | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[14*]c1ncc(C)s1', '[3*]OC'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1cccc([16*])c1[16*]', ['8', '16']]] |
O=C(Cn1cnnn1)NC1(c2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -4.838993,
"LogP": 1.1320000000000001,
"Molecular Weight": 277.7150000000001,
"QED": 0.9092730372491217
} | C12H12ClN5O | ['[1*]C(=O)C[8*]', '[9*]n1cnnn1', '[5*]N[5*]', '[15*]C1([15*])CC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnnn1', ['8', '9']], ['[15*]C1([15*])CC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
O=C(c1ccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)cc1)N1CCOCC1 | {
"ESOL (logS)": -5.887996600000001,
"LogP": 1.7713999999999999,
"Molecular Weight": 522.5830000000002,
"QED": 0.515557308477797
} | C26H26N4O6S | ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1nc([14*])c2c1-c1ccccc1S(=O)(=O)C2', '[1*]C([6*])=O', '[5*]N1CCOCC1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2c1-c1ccccc1S(=O)(=O)C2', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1nc([14*])c2c1-c1ccccc1S(=O)(=O)C2', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1cnc(C(=O)Nc2cc(F)ccc2OCC2CCCO2)cn1 | {
"ESOL (logS)": -6.920910000000001,
"LogP": 2.7342200000000005,
"Molecular Weight": 331.34700000000015,
"QED": 0.9118067189172169
} | C17H18FN3O3 | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CC(=O)NCCc1sc(-c2cccc(F)c2)nc1C | {
"ESOL (logS)": -6.111601000000002,
"LogP": 2.9362200000000014,
"Molecular Weight": 278.35200000000003,
"QED": 0.9339781390924163
} | C14H15FN2OS | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc(C)c([14*])s1', '[16*]c1cccc(F)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[14*]c1nc(C)c([14*])s1', '[16*]c1cccc(F)c1', ['14', '16']]] |
Cc1nn(C)cc1-c1c(C#N)c(N)nc2c1CN(C(=O)C(C)C)CC2 | {
"ESOL (logS)": -4.080786000000002,
"LogP": 1.7851,
"Molecular Weight": 338.41500000000013,
"QED": 0.8993269102632322
} | C18H22N6O | ['[16*]c1cn(C)nc1C', '[5*]N1CCc2nc(N)c(C#N)c([16*])c2C1', '[1*]C(=O)C(C)C'] | [['[1*]C(=O)C(C)C', '[5*]N1CCc2nc(N)c(C#N)c([16*])c2C1', ['1', '5']], ['[16*]c1cn(C)nc1C', '[5*]N1CCc2nc(N)c(C#N)c([16*])c2C1', ['16', '16']]] |
O=c1c2[nH]c3cccc(Cl)c3c2ncn1Cc1ccncc1 | {
"ESOL (logS)": -4.790547800000001,
"LogP": 2.974500000000001,
"Molecular Weight": 310.74399999999997,
"QED": 0.618855068480842
} | C16H11ClN4O | ['[9*]n1cnc2c([nH]c3cccc(Cl)c32)c1=O', '[8*]C[8*]', '[16*]c1ccncc1'] | [['[8*]C[8*]', '[9*]n1cnc2c([nH]c3cccc(Cl)c32)c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CCCCCCCCCCCCCCCC(=O)OCCCOP(=O)(O)O[C@H](C)[C@@H](N)C(=O)O | {
"ESOL (logS)": -22.633732800000004,
"LogP": 5.3350000000000035,
"Molecular Weight": 495.5940000000002,
"QED": 0.09713661970148688
} | C23H46NO8P | ['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]OP(=O)(O)O[3*]', '[4*][C@H](C)[C@@H](N)C(=O)O'] | [['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OP(=O)(O)O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OP(=O)(O)O[3*]', '[4*][C@H](C)[C@@H](N)C(=O)O', ['3', '4']]] |
CC1(C)C(=O)OC(C#Cc2ccccc2)C(C)(C)C1=O | {
"ESOL (logS)": -2.9465836000000007,
"LogP": 2.585000000000001,
"Molecular Weight": 270.328,
"QED": 0.4132685584773653
} | C17H18O3 | ['CC1(C)C(=O)OC(C#Cc2ccccc2)C(C)(C)C1=O'] | [] |
NC(=O)C1CCCN1C(=O)CCOc1ccc(F)cc1 | {
"ESOL (logS)": -5.6885208,
"LogP": 1.0708999999999997,
"Molecular Weight": 280.299,
"QED": 0.8765463643721759
} | C14H17FN2O3 | ['[6*]C(N)=O', '[5*]N1CCCC1[13*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[6*]C(N)=O', '[5*]N1CCCC1[13*]', ['6', '13']]] |
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