smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C1NCCN1Cc1ccccc1CS(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -6.7015268,
"LogP": 2.1856999999999998,
"Molecular Weight": 330.40900000000005,
"QED": 0.91366372678862
} | C17H18N2O3S | ['[10*]N1CCNC1=O', '[8*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]CS(=O)(=O)c1ccccc1'] | [['[8*]C[8*]', '[10*]N1CCNC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]CS(=O)(=O)c1ccccc1', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CNC(=O)COC(=O)c1ccccc1CSc1nc2ccccc2o1 | {
"ESOL (logS)": -7.932125600000001,
"LogP": 3.022900000000001,
"Molecular Weight": 356.4030000000001,
"QED": 0.5400220146826272
} | C18H16N2O4S | ['[5*]NC', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nc2ccccc2o1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc2ccccc2o1', ['1... |
CCN(C(=O)NCCNC(=O)c1cccnc1)C1CCCCC1 | {
"ESOL (logS)": -7.2948382,
"LogP": 2.1755999999999993,
"Molecular Weight": 318.4210000000002,
"QED": 0.7895247955340133
} | C17H26N4O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*... |
COc1ccccc1C1CCN(C(=O)/C=C/c2ccc(NC(C)=O)cc2)C1 | {
"ESOL (logS)": -7.855786000000002,
"LogP": 3.682900000000002,
"Molecular Weight": 364.4450000000001,
"QED": 0.8235417830078067
} | C22H24N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCC([15*])C1', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCC([15*])C1', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[5*]N1CCC([15*])C1', '[16*]c1ccccc1[16*]', ['15', '16']]] |
CCOc1cc(C#N)ccc1OCC(=O)Nc1cccc(OC)c1 | {
"ESOL (logS)": -8.526722800000002,
"LogP": 2.983080000000001,
"Molecular Weight": 326.35200000000003,
"QED": 0.8457859599522097
} | C18H18N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])... |
COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Cl)cc3)c-2c/c1=N\C1CCOCC1 | {
"ESOL (logS)": -9.973158600000005,
"LogP": 6.0106000000000055,
"Molecular Weight": 512.0130000000003,
"QED": 0.292407683446466
} | C29H26ClN5O2 | ['[3*]OC', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[9*]n1c2c/c(=N\\C3CCOCC3)c([16*])cc-2nc2ccccc21', '[16*]c1ccc(Cl)cc1'] | [['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[9*]n1c2c/c(=N\\C3CCOCC3)c([16*])cc-2nc2ccccc21', ['5', '16']], ['[9*]n1c2c/c(=N\\C3CCOCC3)c([16*])cc-2nc2ccccc21', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
COc1ccc(F)c(NC(=O)c2cnn(-c3ccccc3Cl)c2)c1 | {
"ESOL (logS)": -7.086909200000002,
"LogP": 3.9257000000000026,
"Molecular Weight": 345.7610000000001,
"QED": 0.7792147019241584
} | C17H13ClFN3O2 | ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1Cl'] | [['[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', '[9*]n1cc([16*])cn1', ['6', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1Cl', ['9', '16']]] |
O=C(COC(=O)c1cccc(Br)c1)NC(=O)NC1CCCC1 | {
"ESOL (logS)": -6.188942000000002,
"LogP": 2.3743000000000007,
"Molecular Weight": 369.21500000000015,
"QED": 0.7985480859207011
} | C15H17BrN2O4 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc(Br)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(Br)c1', ['6', '16']]] |
Cc1n[nH]c(C)c1S(=O)(=O)N(C)c1ccccc1 | {
"ESOL (logS)": -4.6076288000000005,
"LogP": 1.8516400000000002,
"Molecular Weight": 265.33799999999997,
"QED": 0.9206689958076305
} | C12H15N3O2S | ['[12*]S(=O)(=O)c1c(C)n[nH]c1C', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[5*]N([5*])C', '[12*]S(=O)(=O)c1c(C)n[nH]c1C', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']]] |
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@... | {
"ESOL (logS)": -69.87136130000005,
"LogP": -5.324729999999895,
"Molecular Weight": 2491.9259999999977,
"QED": 0.009818863279117839
} | C120H179N29O29 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(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*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', ... |
O=C(CCc1ccccc1F)Nc1nc2ccccc2c(=O)s1 | {
"ESOL (logS)": -6.627028600000002,
"LogP": 3.366900000000002,
"Molecular Weight": 328.36800000000005,
"QED": 0.7986872114598295
} | C17H13FN2O2S | ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[14*]c1nc2ccccc2c(=O)s1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2c(=O)s1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1 | {
"ESOL (logS)": -7.283530000000002,
"LogP": 3.667900000000002,
"Molecular Weight": 284.315,
"QED": 0.5174831309759591
} | C16H16N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O/N=C/c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O/N=C/c1ccccc1', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CCCCCCCc1ccccc1OCCCNC(C)C.O=C(O)C(=O)O | {
"ESOL (logS)": -13.2202406,
"LogP": 4.122000000000002,
"Molecular Weight": 381.51300000000015,
"QED": 0.3722123456802428
} | C21H35NO5 | ['[8*]CCCCCCC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]C(C)C', 'O=C(O)C(=O)O'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[8*]CCCCCCC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COC(=O)C#Cc1c(C(=O)OC)nnn1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)C)[C@H]1OC(C)C | {
"ESOL (logS)": -8.267592000000002,
"LogP": 0.6369000000000011,
"Molecular Weight": 467.4750000000003,
"QED": 0.30235334762446686
} | C21H29N3O9 | ['[3*]OC', '[1*]C(=O)C#Cc1c([14*])nnn1[9*]', '[1*]C([6*])=O', '[3*]OC', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]1[15*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[4*]C(C)C', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)C#Cc1c([14*])nnn1[9*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]1... |
COCc1ccccc1NC(=O)CNC(=O)c1ccc2c(c1)CCC2 | {
"ESOL (logS)": -7.7429494000000005,
"LogP": 2.690200000000001,
"Molecular Weight": 338.40700000000015,
"QED": 0.8508695023401929
} | C20H22N2O3 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC2', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', ... |
O=C(CSc1nncs1)Nc1ccccc1N1CCOCC1 | {
"ESOL (logS)": -6.424405400000001,
"LogP": 2.1055,
"Molecular Weight": 336.44200000000023,
"QED": 0.8436617592699487
} | C14H16N4O2S2 | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nncs1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[11*]S[11*]', '[14*]c1nncs1', ['11', '14']]] |
CC(Cc1ccco1)Nc1ccc(S(N)(=O)=O)cc1 | {
"ESOL (logS)": -6.1233268,
"LogP": 1.9701,
"Molecular Weight": 280.349,
"QED": 0.8764721663491909
} | C13H16N2O3S | ['[4*]C(C)C[8*]', '[14*]c1ccco1', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[4*]C(C)C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COc1ccc(-c2ccc(-c3ccccc3)o2)c(OC)c1 | {
"ESOL (logS)": -7.257406600000002,
"LogP": 4.630800000000004,
"Molecular Weight": 280.323,
"QED": 0.6978836830806192
} | C18H16O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1ccc([14*])o1', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[14*]c1ccc([14*])o1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']], ['[14*]c1ccc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
COc1cccc(NC(=O)Nc2cc3c(oc2=O)CCCC3=O)c1 | {
"ESOL (logS)": -5.404790800000001,
"LogP": 2.811400000000001,
"Molecular Weight": 328.3240000000001,
"QED": 0.9026459714446771
} | C17H16N2O5 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc2c(oc1=O)CCCC2=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc2c(oc1=O)CCCC2=O', ['5', '16']]] |
COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(Cl)s2)c1 | {
"ESOL (logS)": -7.693176400000001,
"LogP": 3.9097000000000026,
"Molecular Weight": 325.817,
"QED": 0.9062896344420824
} | C15H16ClNO3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(Cl)s1'] | [['[1*]C([6*])=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']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(Cl)s1', ['6', '14']], ['[4*][C@H]([8*])C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]... |
CC1(CCNC(=O)Nc2ccccc2CC(F)(F)F)OCCO1 | {
"ESOL (logS)": -7.201976400000001,
"LogP": 3.0660000000000016,
"Molecular Weight": 332.3220000000001,
"QED": 0.8711257437064146
} | C15H19F3N2O3 | ['[13*]C1(C)OCCO1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]CC[8*]', '[13*]C1(C)OCCO1', ['8', '13']], ['[8*]CC(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(F)c(C(F)(F)F)cc5[nH]4)c3N)ccc2[nH]1 | {
"ESOL (logS)": -7.115665800000001,
"LogP": 4.509420000000002,
"Molecular Weight": 442.37600000000003,
"QED": 0.28242551341635375
} | C21H14F4N6O | ['[16*]c1ccc2[nH]c(C)nc2c1', '[9*]n1ncc([16*])c1N', '[6*]C([6*])=O', '[14*]c1cc2cc(F)c([16*])cc2[nH]1', '[8*]C(F)(F)F'] | [['[6*]C([6*])=O', '[14*]c1cc2cc(F)c([16*])cc2[nH]1', ['6', '14']], ['[6*]C([6*])=O', '[9*]n1ncc([16*])c1N', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1cc2cc(F)c([16*])cc2[nH]1', ['8', '16']], ['[9*]n1ncc([16*])c1N', '[16*]c1ccc2[nH]c(C)nc2c1', ['9', '16']]] |
CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -7.413902000000002,
"LogP": 3.846300000000002,
"Molecular Weight": 417.2150000000001,
"QED": 0.6018461720997837
} | C18H13BrN2O5 | ['[10*]N1C(=O)C(O)=C(C(C)=O)C1[13*]', '[16*]c1ccc(Br)cc1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[10*]N1C(=O)C(O)=C(C(C)=O)C1[13*]', '[16*]c1ccc(Br)cc1', ['10', '16']], ['[10*]N1C(=O)C(O)=C(C(C)=O)C1[13*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['13', '16']]] |
O=c1ccn(-c2cc(-c3cnn(Cc4ccccc4)c3)ccn2)cc1O | {
"ESOL (logS)": -6.2685558000000015,
"LogP": 2.849900000000001,
"Molecular Weight": 344.3740000000001,
"QED": 0.6177707909727445
} | C20H16N4O2 | ['[9*]n1ccc(=O)c(O)c1', '[14*]c1cc([16*])ccn1', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1ccc(=O)c(O)c1', '[14*]c1cc([16*])ccn1', ['9', '14']], ['[14*]c1cc([16*])ccn1', '[9*]n1cc([16*])cn1', ['16', '16']]] |
C#CCNC(=O)c1cc(Br)ccc1F | {
"ESOL (logS)": -4.0049148,
"LogP": 1.9512,
"Molecular Weight": 256.074,
"QED": 0.8048868540829538
} | C10H7BrFNO | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Br)ccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Br)ccc1F', ['6', '16']]] |
O=C(NC1CCN(C(=O)C2CCCCC2)CC1)N1CCCC1 | {
"ESOL (logS)": -4.5168686000000005,
"LogP": 2.3630999999999993,
"Molecular Weight": 307.4380000000001,
"QED": 0.8512610589874047
} | C17H29N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*]C1CCCCC1', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']]] |
O=C(Nc1nncs1)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -3.3603891999999997,
"LogP": 1.5190999999999997,
"Molecular Weight": 249.25099999999998,
"QED": 0.8730486733494923
} | C10H7N3O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nncs1', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']]] |
Cl.Cl.c1cn(CCCCCCCCCCCCCCCn2ccnc2)cn1 | {
"ESOL (logS)": -18.221968800000003,
"LogP": 6.694700000000006,
"Molecular Weight": 417.4690000000001,
"QED": 0.2851429436729315
} | C21H38Cl2N4 | ['Cl', 'Cl', '[9*]n1ccnc1', '[8*]CCCCCCCCCCCCCCC[8*]', '[9*]n1ccnc1'] | [['[8*]CCCCCCCCCCCCCCC[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]CCCCCCCCCCCCCCC[8*]', '[9*]n1ccnc1', ['8', '9']]] |
Nc1cc(=O)[nH]c(SCc2ccccc2F)n1 | {
"ESOL (logS)": -4.345578199999999,
"LogP": 1.7834999999999999,
"Molecular Weight": 251.286,
"QED": 0.6440391928116646
} | C11H10FN3OS | ['[14*]c1nc(N)cc(=O)[nH]1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(N)cc(=O)[nH]1', ['11', '14']]] |
CC[n+]1ccn(CCCS(C)(=O)=O)c1/C=N/O.[Cl-] | {
"ESOL (logS)": -3.854559400000002,
"LogP": -2.9576999999999964,
"Molecular Weight": 295.79200000000003,
"QED": 0.2637437875685577
} | C10H18ClN3O3S | ['[9*]n1cc[n+](CC)c1/C=N/O', '[8*]CCCS(C)(=O)=O', '[Cl-]'] | [['[8*]CCCS(C)(=O)=O', '[9*]n1cc[n+](CC)c1/C=N/O', ['8', '9']]] |
CN1CCN(c2ncc(-c3ccc4c(NC5CCCCC5)ccnc4c3)cn2)CC1 | {
"ESOL (logS)": -7.472351200000003,
"LogP": 4.188200000000003,
"Molecular Weight": 402.54600000000016,
"QED": 0.7062382400240751
} | C24H30N6 | ['[5*]N1CCN(C)CC1', '[14*]c1ncc([16*])cn1', '[16*]c1ccc2c([16*])ccnc2c1', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[5*]N1CCN(C)CC1', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])ccnc2c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[14*]c1ncc([16*])cn1', '[16*]c1ccc2c([16*])ccnc2c1', ['16', '16']]] |
COc1cccc(CN2CCCCN3[C@H](CO)[C@@H](c4ccc(C#Cc5cccnc5)cc4)[C@H]3C2)c1 | {
"ESOL (logS)": -8.509461600000003,
"LogP": 3.9147000000000034,
"Molecular Weight": 467.61300000000017,
"QED": 0.5767959925804583
} | C30H33N3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCCCN2[C@H]([13*])[C@@H]([15*])[C@H]2C1', '[8*]CO', '[16*]c1ccc(C#Cc2cccnc2)cc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCCN2[C@H]([13*])[C@@H]([15*])[C@H]2C1', ['4', '5']], ['[8*]CO', '[5*]N1CCCCN2[C@H]([13*])[C@@H]([15*])[C@H]2C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[5*]N1CCCCN2[C@H]([13*])[C@@H]([15*])[C@H]2C1', '[16*]c1ccc(C#Cc2c... |
C=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3cc(-c4[nH]c(SC)nc4-c4ccc(F)cc4)ccn3)cc2)c1 | {
"ESOL (logS)": -13.826468200000004,
"LogP": 7.120100000000005,
"Molecular Weight": 564.6460000000002,
"QED": 0.11204679151805517
} | C31H25FN6O2S | ['[1*]C(=O)C=C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[14*]c1nc([14*])c([14*])[nH]1', '[11*]SC', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C=C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]... |
O=C(c1cc[nH]n1)N(C1CC1)C1CCCc2ccccc21 | {
"ESOL (logS)": -5.554322800000001,
"LogP": 3.0919000000000016,
"Molecular Weight": 281.359,
"QED": 0.9394974959606979
} | C17H19N3O | ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', '[5*]N([5*])C1CCCc2ccccc21', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C1CCCc2ccccc21', ['1', '5']], ['[5*]N([5*])C1CCCc2ccccc21', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']]] |
Nc1n[nH]cc1S(=O)(=O)NCCC1CCCC1 | {
"ESOL (logS)": -5.215566399999999,
"LogP": 0.8504999999999994,
"Molecular Weight": 258.347,
"QED": 0.7284190865595352
} | C10H18N4O2S | ['[12*]S(=O)(=O)c1c[nH]nc1N', '[5*]N[5*]', '[4*]CC[8*]', '[15*]C1CCCC1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c[nH]nc1N', ['5', '12']], ['[4*]CC[8*]', '[15*]C1CCCC1', ['8', '15']]] |
COC(=O)CS(=O)(=O)Cc1ccc(CN)cc1 | {
"ESOL (logS)": -4.886181199999999,
"LogP": 0.23309999999999975,
"Molecular Weight": 257.311,
"QED": 0.7631482184673591
} | C11H15NO4S | ['[3*]OC', '[1*]C(=O)CS(=O)(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[8*]CN'] | [['[1*]C(=O)CS(=O)(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CS(=O)(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CN', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C[C@@H](n1cnc2cc(N3CCOCC3)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F | {
"ESOL (logS)": -8.030078199999998,
"LogP": 2.2517999999999994,
"Molecular Weight": 482.4910000000001,
"QED": 0.45019632557060246
} | C24H24F2N6O3 | ['[8*]C[C@@]([8*])(O)[C@H]([8*])C', '[9*]n1cnc2cc([16*])ccc2c1=O', '[5*]N1CCOCC1', '[9*]n1cncn1', '[16*]c1ccc(F)cc1F'] | [['[5*]N1CCOCC1', '[9*]n1cnc2cc([16*])ccc2c1=O', ['5', '16']], ['[8*]C[C@@]([8*])(O)[C@H]([8*])C', '[9*]n1cnc2cc([16*])ccc2c1=O', ['8', '9']], ['[8*]C[C@@]([8*])(O)[C@H]([8*])C', '[9*]n1cncn1', ['8', '9']], ['[8*]C[C@@]([8*])(O)[C@H]([8*])C', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
CC(O)c1cn(C2CN(S(=O)(=O)CC3CCCCC3)C2)nn1 | {
"ESOL (logS)": -5.8061816,
"LogP": 1.0981999999999996,
"Molecular Weight": 328.4380000000001,
"QED": 0.8741559095953068
} | C14H24N4O3S | ['[8*]C(C)O', '[9*]n1cc([14*])nn1', '[5*]N1CC([15*])C1', '[8*]CS([12*])(=O)=O', '[15*]C1CCCCC1'] | [['[5*]N1CC([15*])C1', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]C(C)O', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]CS([12*])(=O)=O', '[15*]C1CCCCC1', ['8', '15']], ['[9*]n1cc([14*])nn1', '[5*]N1CC([15*])C1', ['9', '15']]] |
CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O | {
"ESOL (logS)": -19.222097000000005,
"LogP": 2.518100000000012,
"Molecular Weight": 1107.37,
"QED": 0.05960963620910046
} | C56H70N10O10S2 | ['[4*][C@H](C(=O)O)C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1CSSC(C)(C)[C@@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', '[8*]CCCN', '[8*]... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C(=O)O)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1CSSC(C)(C)[C@@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', ['5', '15']], ['[1*]C([6*])=O', '... |
CC(=O)c1csc(NC(=O)c2cccc(F)c2F)n1 | {
"ESOL (logS)": -5.2920862,
"LogP": 2.8762000000000008,
"Molecular Weight": 282.271,
"QED": 0.8805349157313505
} | C12H8F2N2O2S | ['[6*]C(C)=O', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[6*]C(C)=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1F', ['6', '16']]] |
CCN[C@]1(C#N)CCC[C@H]([NH+](C)C2CC2)C1 | {
"ESOL (logS)": -4.2157346,
"LogP": 0.4779800000000012,
"Molecular Weight": 222.356,
"QED": 0.7261053322935587
} | C13H24N3+ | ['[4*]CC', '[5*]N[5*]', '[15*][C@H]1CCC[C@]([15*])(C#N)C1', '[5*][NH+]([5*])C', '[15*]C1CC1'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[15*][C@H]1CCC[C@]([15*])(C#N)C1', '[5*]N[5*]', ['4', '5']], ['[5*][NH+]([5*])C', '[15*][C@H]1CCC[C@]([15*])(C#N)C1', ['5', '15']], ['[5*][NH+]([5*])C', '[15*]C1CC1', ['5', '15']]] |
CNCCCNc1ccnc2cc(Cl)ccc12 | {
"ESOL (logS)": -6.591467000000001,
"LogP": 2.909600000000001,
"Molecular Weight": 249.74499999999998,
"QED": 0.8004649207015895
} | C13H16ClN3 | ['[5*]NC', '[4*]CCC[4*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[4*]CCC[4*]', '[5*]NC', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']]] |
O=C(CSc1nc(C=Cc2cccs2)n[nH]1)N1CCCCC1 | {
"ESOL (logS)": -7.196670000000003,
"LogP": 3.1412000000000013,
"Molecular Weight": 334.47000000000025,
"QED": 0.8534247003148449
} | C15H18N4OS2 | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[7*]=Cc1n[nH]c([14*])n1', '[7*]=Cc1cccs1', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[7*]=Cc1n[nH]c([14*])n1', '[7*]=Cc1cccs1', ['7', '7']], ['[11*]S[11*]', '[7*]=Cc1n[nH]c([14*])n1', ['11', '14']]] |
CC(C)CNC(=O)c1[nH]cnc1C(=O)N1CCCCC1 | {
"ESOL (logS)": -5.0914152,
"LogP": 1.4216,
"Molecular Weight": 278.356,
"QED": 0.8740414464110423
} | C14H22N4O2 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc[nH]c1[14*]', '[1*]C([6*])=O', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc[nH]c1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1nc[nH]c1[14*]', ['6', '14']]] |
CC(C)OCCNc1cccc(OC(F)(F)F)c1 | {
"ESOL (logS)": -7.804128800000001,
"LogP": 3.422100000000002,
"Molecular Weight": 263.25899999999996,
"QED": 0.7975917309537278
} | C12H16F3NO2 | ['[4*]C(C)C', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]OC(F)(F)F'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC(F)(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]] |
CC(C)[C@@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(C(N)=O)c(C(F)(F)F)n1 | {
"ESOL (logS)": -7.287559800000002,
"LogP": 2.0571000000000006,
"Molecular Weight": 512.5140000000002,
"QED": 0.5286424129166575
} | C21H23F3N6O4S | ['[5*]N1CCn2c(nc3cc([16*])c(S(C)(=O)=O)cc32)[C@H]1C(C)C', '[8*]CO', '[14*]c1ncc([16*])c([14*])n1', '[6*]C(N)=O', '[8*]C(F)(F)F'] | [['[5*]N1CCn2c(nc3cc([16*])c(S(C)(=O)=O)cc32)[C@H]1C(C)C', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[6*]C(N)=O', '[14*]c1ncc([16*])c([14*])n1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1ncc([16*])c([14*])n1', ['8', '14']], ['[8*]CO', '[5*]N1CCn2c(nc3cc([16*])c(S(C)(=O)=O)cc32)[C@H]1C(C)C', ['8', '16']]] |
O=C1CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21 | {
"ESOL (logS)": -3.0428808,
"LogP": -0.4793000000000007,
"Molecular Weight": 324.32900000000006,
"QED": 0.5932347295134383
} | C16H20O7 | ['[3*]O[C@H]1CCC(=O)c2ccccc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[3*]O[C@H]1CCC(=O)c2ccccc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']]] |
CC(=O)Nc1ccc(CNC(=O)CNCc2sc(C)nc2C)cc1 | {
"ESOL (logS)": -7.978361400000001,
"LogP": 2.12434,
"Molecular Weight": 346.4560000000001,
"QED": 0.7170688766640589
} | C17H22N4O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1sc(C)nc1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1sc(C)nc1C', ['8', '14']], ['[4*]C[... |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NCCN(C)C)cccc34)cc2)n1 | {
"ESOL (logS)": -12.223387400000004,
"LogP": 4.630640000000004,
"Molecular Weight": 569.6910000000003,
"QED": 0.21924759911258102
} | C30H31N7O3S | ['[14*]c1nc(C)cc(C)n1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1c2ccccc2nc2c([16*])cccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N(C)C'] | [['[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']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc(C)cc(C)n1', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]... |
COC(=O)C1=NN(c2ccc(Cl)cc2)C2C3N(c4ccc(Cl)cc4)N=C(C(=O)OC)N3c3c(C)cccc3N12 | {
"ESOL (logS)": -8.539692000000004,
"LogP": 4.5938200000000045,
"Molecular Weight": 565.4170000000003,
"QED": 0.4247213824573881
} | C27H22Cl2N6O4 | ['[3*]OC', '[1*]C(=O)C1=NN(c2ccc(Cl)cc2)C2C3N(c4ccc(Cl)cc4)N=C(C([1*])=O)N3c3c(C)cccc3N12', '[3*]OC'] | [['[1*]C(=O)C1=NN(c2ccc(Cl)cc2)C2C3N(c4ccc(Cl)cc4)N=C(C([1*])=O)N3c3c(C)cccc3N12', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=NN(c2ccc(Cl)cc2)C2C3N(c4ccc(Cl)cc4)N=C(C([1*])=O)N3c3c(C)cccc3N12', '[3*]OC', ['1', '3']]] |
CC1(C)COCCN1CC(=O)Nc1ccc(Br)cn1 | {
"ESOL (logS)": -4.957744,
"LogP": 1.8933999999999997,
"Molecular Weight": 328.21,
"QED": 0.9207135041396702
} | C13H18BrN3O2 | ['[5*]N1CCOCC1(C)C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ccc(Br)cn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc(Br)cn1', ['5', '14']]] |
COc1ccccc1OC1CN(C(=O)C(C)n2cc(C)cn2)C1 | {
"ESOL (logS)": -6.457392200000001,
"LogP": 2.05092,
"Molecular Weight": 315.37300000000005,
"QED": 0.8472135566406058
} | C17H21N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[5*]N1CC([15*])C1', '[1*]C(=O)C([8*])C', '[9*]n1cc(C)cn1'] | [['[1*]C(=O)C([8*])C', '[5*]N1CC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CC([15*])C1', ['3', '15']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C([8*])C', '[9*]n1cc(C)cn1', ['8', '9']]] |
Cc1cc(-c2c(O)c3cc(-c4ccc(N(C)C)cc4)c(Cl)cc3[nH]c2=O)on1 | {
"ESOL (logS)": -6.939862800000003,
"LogP": 4.583520000000004,
"Molecular Weight": 395.84600000000006,
"QED": 0.5300603991670292
} | C21H18ClN3O3 | ['[14*]c1cc(C)no1', '[16*]c1cc2c(O)c([16*])c(=O)[nH]c2cc1Cl', '[16*]c1ccc([16*])cc1', '[5*]N(C)C'] | [['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1cc(C)no1', '[16*]c1cc2c(O)c([16*])c(=O)[nH]c2cc1Cl', ['14', '16']], ['[16*]c1cc2c(O)c([16*])c(=O)[nH]c2cc1Cl', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
Cc1ccc(NC(=O)N2CCOCC2C2CC2)cc1OCC(F)F | {
"ESOL (logS)": -7.453714600000001,
"LogP": 3.281620000000002,
"Molecular Weight": 340.37,
"QED": 0.8948608644343706
} | C17H22F2N2O3 | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', '[15*]C1CC1', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
O=c1n(-c2ccccc2)c(=O)n2n1C1C=CC2C23C=CC12CCC3 | {
"ESOL (logS)": -3.611520800000001,
"LogP": 2.1928,
"Molecular Weight": 319.36400000000015,
"QED": 0.7566650347944153
} | C19H17N3O2 | ['[9*]n1c(=O)n2n(c1=O)C1C=CC2C23C=CC12CCC3', '[16*]c1ccccc1'] | [['[9*]n1c(=O)n2n(c1=O)C1C=CC2C23C=CC12CCC3', '[16*]c1ccccc1', ['9', '16']]] |
Cc1ccc(CNC(=O)c2ccc(C)c(N3CCCC3=O)c2)cc1 | {
"ESOL (logS)": -6.717880800000001,
"LogP": 3.360240000000002,
"Molecular Weight": 322.408,
"QED": 0.9381398735290974
} | C20H22N2O2 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc(C)c([16*])c1', ['10', '16']]] |
COC(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1 | {
"ESOL (logS)": -7.115175600000002,
"LogP": 2.6346000000000007,
"Molecular Weight": 383.44800000000015,
"QED": 0.8565046815034617
} | C21H25N3O4 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[16*]c1ccc2c(c1)OCO2', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[4*]CC([4*])[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
Cn1ccc2c(-c3ccc(OCCC4CC5CCC(C4)N5)c(C(F)(F)F)c3)nc(C#N)nc21 | {
"ESOL (logS)": -8.941927200000002,
"LogP": 4.825280000000004,
"Molecular Weight": 455.48400000000004,
"QED": 0.5967770661750879
} | C24H24F3N5O | ['[14*]c1nc(C#N)nc2c1ccn2C', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CC[8*]', '[15*]C1CC2CCC(C1)N2', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[15*]C1CC2CCC(C1)N2', ['8', '15']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[14*]c1nc(C#N)nc2c1ccn2C', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
Cc1cccc(CC(Cc2ccc(C)cc2C(=O)O)C(=O)O)c1 | {
"ESOL (logS)": -8.149876200000001,
"LogP": 3.4876400000000016,
"Molecular Weight": 312.36500000000007,
"QED": 0.8559757130708024
} | C19H20O4 | ['[16*]c1cccc(C)c1', '[8*]CC(C[8*])C(=O)O', '[16*]c1ccc(C)cc1[16*]', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[8*]CC(C[8*])C(=O)O', '[16*]c1cccc(C)c1', ['8', '16']], ['[8*]CC(C[8*])C(=O)O', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
Cl.Cl.N=C(N)Oc1ccc(Sc2ccc(OC(=N)N)cc2)cc1 | {
"ESOL (logS)": -6.565084400000001,
"LogP": 3.2259400000000005,
"Molecular Weight": 375.2810000000001,
"QED": 0.4833644828641112
} | C14H16Cl2N4O2S | ['Cl', 'Cl', '[3*]OC(=N)N', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[16*]c1ccc([16*])cc1', '[3*]OC(=N)N'] | [['[3*]OC(=N)N', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC(=N)N', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)C1CC1 | {
"ESOL (logS)": -6.983343200000002,
"LogP": 3.9204200000000027,
"Molecular Weight": 308.30300000000005,
"QED": 0.8701526561035128
} | C16H15F3N2O | ['[14*]c1[nH]cc([16*])c1C', '[8*]C[8*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F', '[6*]C([6*])=O', '[15*]C1CC1'] | [['[6*]C([6*])=O', '[14*]c1[nH]cc([16*])c1C', ['6', '14']], ['[6*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '14']], ['[8*]C[8*]', '[14*]c1[nH]cc([16*])c1C', ['8', '16']], ['[8*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
Cc1noc(C)c1C(=O)Nc1ccccc1SCCC#N | {
"ESOL (logS)": -7.248697800000002,
"LogP": 3.549520000000002,
"Molecular Weight": 301.3710000000001,
"QED": 0.6745773056843772
} | C15H15N3O2S | ['[16*]c1c(C)noc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[4*]CCC#N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC#N', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)noc1C', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
Cc1ccc(C(=O)N2CCc3cc(N)ccc32)cc1 | {
"ESOL (logS)": -3.6978410000000004,
"LogP": 2.780120000000001,
"Molecular Weight": 252.317,
"QED": 0.7931911855074184
} | C16H16N2O | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N1CCc2cc(N)ccc21'] | [['[1*]C([6*])=O', '[5*]N1CCc2cc(N)ccc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
CCN(C(=O)Cc1csc(N2CCCC2=O)n1)C1CCCCC1 | {
"ESOL (logS)": -7.241900600000002,
"LogP": 2.9936000000000016,
"Molecular Weight": 335.4730000000001,
"QED": 0.8310426689190226
} | C17H25N3O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[10*]N1CCCC1=O', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[10*]N1CCCC1=O', '[14*]c1csc([14*])n1', ['10', '14']]] |
CN(C)CC(C)(C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl | {
"ESOL (logS)": -8.8822002,
"LogP": 3.2273000000000014,
"Molecular Weight": 348.226,
"QED": 0.7666253241138425
} | C15H19Cl2NO4 | ['[5*]N(C)C', '[4*]CC(C)(C)C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1Cl', '[3*]O[3*]', '[4*]CC(=O)O'] | [['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1Cl', ['3', '16']], ['[4*]CC(C)(C)C([6*])=O', '[5*]N(C)C', ['4', '5']], ['[4*]CC(C)(C)C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1Cl', ['6', '16']]] |
CCC(=O)N1CCN(Cc2ccccc2NC(C)=O)CC1 | {
"ESOL (logS)": -5.400645800000001,
"LogP": 1.6991999999999998,
"Molecular Weight": 289.37900000000013,
"QED": 0.9176392023570096
} | C16H23N3O2 | ['[1*]C(=O)CC', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)CC', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COCc1nc(CNc2nc(C3CCCC3)nc3c2cnn3C)no1 | {
"ESOL (logS)": -7.111336199999999,
"LogP": 2.1624,
"Molecular Weight": 343.391,
"QED": 0.7259594344633822
} | C16H21N7O2 | ['[3*]OC', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc([14*])c2cnn(C)c2n1', '[15*]C1CCCC1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cnn(C)c2n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1nc([14*])c2cnn(C)c2n1', '[15*]C1CCCC1', ['14', '15']]] |
Cc1ccc(S(=O)(=O)N(C)Cc2ccc(-c3nnco3)cc2)cc1 | {
"ESOL (logS)": -7.1445332000000015,
"LogP": 2.8657200000000014,
"Molecular Weight": 343.408,
"QED": 0.7118256079804747
} | C17H17N3O3S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1nnco1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nnco1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCCCNC(=O)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1 | {
"ESOL (logS)": -7.341317200000001,
"LogP": 3.1685000000000016,
"Molecular Weight": 344.38100000000003,
"QED": 0.8069081192616554
} | C16H23F3N4O | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)... | {
"ESOL (logS)": -65.42767350000003,
"LogP": -3.927329999999923,
"Molecular Weight": 2588.046999999995,
"QED": 0.009833212678721837
} | C125H175N33O26S | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)... | [['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*... |
CON(C)CC1=Cc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1 | {
"ESOL (logS)": -10.532019200000004,
"LogP": 6.082100000000005,
"Molecular Weight": 432.9510000000002,
"QED": 0.4795537064808543
} | C26H25ClN2O2 | ['[16*]c1ccc2c(c1)CCC(CN(C)OC)=C2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(CN(C)OC)=C2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
CC[C@@]1(OC(=O)Cc2ccccc2SSC(C)CCC(=O)NCCOCCOCCOCCn2cc(CNc3nc(NCCNC(=O)CCC(C)SSc4ccccc4CC(=O)O[C@@H](C(=O)O[C@H]4C[C@@]5(O)[C@@H](OC(=O)c6ccccc6)[C@H]6[C@](C)(C(=O)[C@H](OC(=O)C7CC7)C(=C4C)C5(C)C)[C@@H](O)C[C@H]4OCC[C@]46OC(C)=O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)nc(NCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)n3)nn2... | {
"ESOL (logS)": -68.85623359999997,
"LogP": 12.78909999999999,
"Molecular Weight": 2572.1129999999966,
"QED": 0.004210292545283194
} | C126H163N17O31S5 | ['[4*][C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', '[11*]SS[11*]', '[1*]C(=O)CCC([4*])C', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc([14*]... | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H]([4*])[C@@H]([4*])C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ... |
CCC#C[C@]1(C(F)(F)F)NC(=O)Nc2ccc(F)c(F)c21 | {
"ESOL (logS)": -3.588818600000001,
"LogP": 3.270900000000001,
"Molecular Weight": 304.2180000000001,
"QED": 0.5603841244209353
} | C13H9F5N2O | ['CCC#C[C@]1(C(F)(F)F)NC(=O)Nc2ccc(F)c(F)c21'] | [] |
O=C1CNc2ncnc(NCC3(N4CCOCC4)CCCCC3)c2N1 | {
"ESOL (logS)": -5.0990850000000005,
"LogP": 1.287599999999999,
"Molecular Weight": 346.4350000000002,
"QED": 0.7564639348681773
} | C17H26N6O2 | ['[14*]c1ncnc2c1NC(=O)CN2', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCCCC1', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2c1NC(=O)CN2', ['5', '14']], ['[4*]C[8*]', '[15*]C1([15*])CCCCC1', ['8', '15']]] |
Cc1ncccc1C(=O)N(CCC#N)CC(C)(C)C | {
"ESOL (logS)": -5.968948600000001,
"LogP": 2.7920000000000007,
"Molecular Weight": 259.35299999999995,
"QED": 0.8350560656321319
} | C15H21N3O | ['[16*]c1cccnc1C', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCC#N', '[4*]CC(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1C', ['6', '16']]] |
CC(C)c1ccc(NC(=O)c2c(-c3ccn(C)n3)ncnc2N2CC[C@H](F)C2)cn1 | {
"ESOL (logS)": -7.564187800000003,
"LogP": 3.1960000000000015,
"Molecular Weight": 409.46900000000016,
"QED": 0.6961986285427155
} | C21H24FN7O | ['[8*]C(C)C', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncnc([14*])c1[16*]', '[14*]c1ccn(C)n1', '[5*]N1CC[C@H](F)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CC[C@H](F)C1', '[14*]c1ncnc([14*])c1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncnc([14*])c1[16*]', ['6', '16']], ['[8*]C(C)C', '[14*]c1ccc([16*])cn1', ['8', '14']], ['[14*]c1ncnc([14*])c1[16*]', '[14*]c1ccn(C)... |
O=C(CSc1nc2ccccc2nc1N1CCCC1)Nc1ccc(F)cc1 | {
"ESOL (logS)": -8.098213800000002,
"LogP": 4.0999000000000025,
"Molecular Weight": 382.4640000000001,
"QED": 0.6734833284872841
} | C20H19FN4OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2ccccc2nc1[14*]', '[5*]N1CCCC1', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCCC1', '[14*]c1nc2ccccc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2ccccc2nc1[14*]', ['11', '14']]] |
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1 | {
"ESOL (logS)": -12.868001000000003,
"LogP": 4.853800000000003,
"Molecular Weight": 780.9850000000002,
"QED": 0.3172399869942751
} | C41H56N4O9S | ['[15*]C1([15*])C[C@H]1C=C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1NC(=O)OCC(C)(C)CCCCc2cc3cc(ccc3cc2[16*])[C@]2([15*])C[C@@H]([13*])N(C2)C1=O', '[3*]OC', '[8*]C(C)(C)C', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[13*][C@@H]1NC(=O)OCC(C)(C)CCCCc2cc3cc(ccc3cc2[16*])[C@]2([15*])C[C@@H]([13*])N(C2)C1=O', ['3', '15']], ['[3*]OC', '[13*][C@@H]1NC(=O)OCC(C)(C)CCCCc2cc3cc(ccc3cc2[16*])[C@]2([15*])C[C@@H]([13*])N(C2)C1=O', ['3', '16']],... |
CC(C)NC(=O)CCc1cccc(Br)c1 | {
"ESOL (logS)": -6.174023000000002,
"LogP": 2.9063000000000017,
"Molecular Weight": 270.17,
"QED": 0.8950758307930344
} | C12H16BrNO | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1cccc(Br)c1', ['8', '16']]] |
COc1c(F)cc(NC(=O)c2cc(NC(C)=O)ccc2O)cc1F | {
"ESOL (logS)": -6.243533800000001,
"LogP": 2.8897000000000004,
"Molecular Weight": 336.29400000000004,
"QED": 0.7493284237955992
} | C16H14F2N2O4 | ['[3*]OC', '[16*]c1cc(F)c([16*])c(F)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(F)c([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(F)c([16*])c(F)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']]] |
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc1[N+](=O)[O-] | {
"ESOL (logS)": -7.1836524,
"LogP": 1.6804999999999999,
"Molecular Weight": 393.3770000000002,
"QED": 0.5608153615788787
} | C16H15N3O7S | ['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-... |
COc1cccc(OC)c1C(=O)Nc1cc(C)cc(C)c1 | {
"ESOL (logS)": -6.556078800000002,
"LogP": 3.572940000000002,
"Molecular Weight": 285.343,
"QED": 0.9337817770795832
} | C17H19NO3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(C)cc(C)c1'] | [['[1*]C([6*])=O', '[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*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', ['6', '16']]] |
CCOc1ccccc1Nc1nnc(SCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)s1 | {
"ESOL (logS)": -12.834649400000002,
"LogP": 4.065900000000002,
"Molecular Weight": 497.60200000000015,
"QED": 0.22834142704906518
} | C23H23N5O4S2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C[8*])C(=O)O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C(C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5... |
COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC(=O)NCCN3CCCCC3)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O.Cl | {
"ESOL (logS)": -10.935679000000004,
"LogP": 3.570400000000003,
"Molecular Weight": 589.0850000000005,
"QED": 0.4465075935441806
} | C30H37ClN2O8 | ['[3*]OC', '[1*]C(=O)C[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2)[C@H]2C(=O)OCC12)OCO3', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCCC1', '[3*]OC', 'Cl'] | [['[1*]C(=O)C[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2)[C@H]2C(=O)OCC12)OCO3', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2)[C@H]2C(=O)OCC12)OCO3', ['3', '16']], ['[3*]OC', '[1*]C(=O)C[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2)[C@H]2C(=O)OCC12)OCO3', [... |
Cc1ccccc1C(CCOCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C | {
"ESOL (logS)": -11.610709800000002,
"LogP": 4.638640000000004,
"Molecular Weight": 395.5430000000001,
"QED": 0.6286574815372692
} | C25H33NO3 | ['[16*]c1ccccc1C', '[4*]CCC([8*])[8*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCC[C@@H]([15*])C1', '[6*]C(=O)O', '[16*]c1ccccc1C'] | [['[3*]O[3*]', '[4*]CCC([8*])[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCC[C@@H]([15*])C1', ['4', '5']], ['[6*]C(=O)O', '[5*]N1CCC[C@@H]([15*])C1', ['6', '15']], ['[4*]CCC([8*])[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[4*]CCC([8*])[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
CC1(C)CCc2cc(C(=O)/C=C/c3ccc(F)cc3)c3c(c2O1)CCC(C)(C)O3 | {
"ESOL (logS)": -8.043083200000005,
"LogP": 5.929000000000006,
"Molecular Weight": 394.4860000000003,
"QED": 0.4781213884526027
} | C25H27FO3 | ['[16*]c1cc2c(c3c1OC(C)(C)CC3)OC(C)(C)CC2', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1'] | [['[6*]C(=O)C=[7*]', '[16*]c1cc2c(c3c1OC(C)(C)CC3)OC(C)(C)CC2', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1', ['7', '7']]] |
CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccc(C)cc1Br | {
"ESOL (logS)": -9.550772400000003,
"LogP": 3.1383600000000014,
"Molecular Weight": 486.3880000000002,
"QED": 0.5850105459499328
} | C19H24BrN3O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1c(C)[nH]c(C)c1[16*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C)cc1Br'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1c(C)[nH]c(C)c1[16*]', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1Br', ['5', '16']], ['[1*]C([6*])=O', '[12*]S... |
CC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(N)=O | {
"ESOL (logS)": -34.6304058,
"LogP": -2.287800000000013,
"Molecular Weight": 1516.7290000000007,
"QED": 0.017983839511211
} | C71H89N17O17S2 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc[nH]1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N... |
Cc1nn(Cc2ccc(Oc3ccc(F)cc3)cc2)c2nc(-c3ccco3)cc(C(=O)O)c12 | {
"ESOL (logS)": -10.144191400000004,
"LogP": 5.677620000000004,
"Molecular Weight": 443.4340000000002,
"QED": 0.36323844021734963
} | C25H18FN3O4 | ['[9*]n1nc(C)c2c([16*])cc([14*])nc21', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[14*]c1ccco1', '[6*]C(=O)O'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[6*]C(=O)O', '[9*]n1nc(C)c2c([16*])cc([14*])nc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1nc(C)c2c([16*])cc([14*])nc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nc(C)c2c([16*])cc([14*])nc2... |
CN1CCC(NC(=O)Cc2cccc(Cl)c2)C1=O | {
"ESOL (logS)": -4.290235599999999,
"LogP": 1.2293999999999996,
"Molecular Weight": 266.728,
"QED": 0.8946391937677728
} | C13H15ClN2O2 | ['[15*]C1CCN(C)C1=O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCN(C)C1=O', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
Cc1nc(Cn2ccc(-c3cccc(-c4nccn4C)c3)n2)cs1 | {
"ESOL (logS)": -6.8549098000000015,
"LogP": 3.7638200000000026,
"Molecular Weight": 335.43600000000004,
"QED": 0.5703462936733734
} | C18H17N5S | ['[14*]c1csc(C)n1', '[8*]C[8*]', '[9*]n1ccc([14*])n1', '[16*]c1cccc([16*])c1', '[14*]c1nccn1C'] | [['[8*]C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[9*]n1ccc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[14*]c1nccn1C', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CN1CCN(CCCCNc2c3ccccc3nc3ccccc23)CC1 | {
"ESOL (logS)": -8.521987800000002,
"LogP": 3.8275000000000023,
"Molecular Weight": 348.49400000000014,
"QED": 0.541864136465879
} | C22H28N4 | ['[5*]N1CCN(C)CC1', '[4*]CCCC[4*]', '[5*]N[5*]', '[16*]c1c2ccccc2nc2ccccc12'] | [['[4*]CCCC[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c2ccccc2nc2ccccc12', ['5', '16']]] |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCN)c2)C1 | {
"ESOL (logS)": -14.794630400000003,
"LogP": 2.857500000000001,
"Molecular Weight": 546.5170000000004,
"QED": 0.3515442841805719
} | C24H33Cl2N3O5S | ['[12*]S(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CCN'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCN', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc... |
CC(C)(C)C1=NN(C(N)=O)C(O)(C(F)(F)F)C1 | {
"ESOL (logS)": -1.9769827999999996,
"LogP": 1.4238,
"Molecular Weight": 253.22399999999996,
"QED": 0.6844161307268345
} | C9H14F3N3O2 | ['[13*]C1(O)CC(C(C)(C)C)=NN1C(N)=O', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[13*]C1(O)CC(C(C)(C)C)=NN1C(N)=O', ['8', '13']]] |
COc1ccc(NC(=O)N2CCC(n3c(C)nc4cccnc43)CC2)cc1OC | {
"ESOL (logS)": -7.074200200000003,
"LogP": 3.6259200000000025,
"Molecular Weight": 395.46300000000014,
"QED": 0.7295809350118535
} | C21H25N5O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[9*]n1c(C)nc2cccnc21', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['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*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[9*]n1c(C)nc2cccnc21', '[5*]N1CCC([15*])CC1', ['... |
Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21 | {
"ESOL (logS)": -7.4517282000000025,
"LogP": 5.591200000000004,
"Molecular Weight": 333.431,
"QED": 0.678508655955226
} | C22H23NO2 | ['[14*]c1c([16*])c2ccc([16*])cc2n1C', '[16*]c1ccccc1', '[15*]C1CCCCC1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[14*]c1c([16*])c2ccc([16*])cc2n1C', ['6', '16']], ['[14*]c1c([16*])c2ccc([16*])cc2n1C', '[16*]c1ccccc1', ['14', '16']], ['[15*]C1CCCCC1', '[14*]c1c([16*])c2ccc([16*])cc2n1C', ['15', '16']]] |
c1ccc2[nH]c(CCCC3NCC4CC3CN3CCCCC43)nc2c1 | {
"ESOL (logS)": -6.677933800000002,
"LogP": 3.3480000000000016,
"Molecular Weight": 338.49900000000014,
"QED": 0.8984371095106658
} | C21H30N4 | ['[14*]c1nc2ccccc2[nH]1', '[8*]CCC[8*]', '[13*]C1NCC2CC1CN1CCCCC21'] | [['[8*]CCC[8*]', '[13*]C1NCC2CC1CN1CCCCC21', ['8', '13']], ['[8*]CCC[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
CCNc1nc2c(c(=O)n(CC)c(=O)n2C(C)C)n1CC | {
"ESOL (logS)": -5.7205862,
"LogP": 1.4121999999999995,
"Molecular Weight": 293.37100000000004,
"QED": 0.904325558111995
} | C14H23N5O2 | ['[4*]CC', '[5*]N[5*]', '[9*]n1c(=O)c2c(nc([14*])n2[9*])n([9*])c1=O', '[8*]CC', '[8*]C(C)C', '[8*]CC'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(=O)c2c(nc([14*])n2[9*])n([9*])c1=O', ['5', '14']], ['[8*]CC', '[9*]n1c(=O)c2c(nc([14*])n2[9*])n([9*])c1=O', ['8', '9']], ['[8*]C(C)C', '[9*]n1c(=O)c2c(nc([14*])n2[9*])n([9*])c1=O', ['8', '9']], ['[8*]CC', '[9*]n1c(=O)c2c(nc([14*])n2[9*])n([9*])c1=O', ['8', '9... |
CN(CCc1ccccc1)C(=O)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -6.192269800000001,
"LogP": 2.772500000000001,
"Molecular Weight": 297.35400000000004,
"QED": 0.8708021428620273
} | C18H19NO3 | ['[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C(=O)N2CC=CC2CO)c2cccc(C)c2n1 | {
"ESOL (logS)": -4.2079868000000005,
"LogP": 2.22454,
"Molecular Weight": 282.343,
"QED": 0.8593493341679558
} | C17H18N2O2 | ['[16*]c1cc(C)nc2c(C)cccc12', '[1*]C([6*])=O', '[5*]N1CC=CC1[13*]', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N1CC=CC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2c(C)cccc12', ['6', '16']], ['[8*]CO', '[5*]N1CC=CC1[13*]', ['8', '13']]] |
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