smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCC(CC)NC(=O)CCNC(=O)c1ccc(F)cc1F | {
"ESOL (logS)": -8.1110496,
"LogP": 2.3895,
"Molecular Weight": 298.33299999999997,
"QED": 0.8117961051570333
} | C15H20F2N2O2 | ['[4*]C(CC)CC', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(CC)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']]] |
O=C1CCN(C(=O)C2(c3ccc(F)cc3)CCOCC2)CCN1 | {
"ESOL (logS)": -3.8123688000000007,
"LogP": 1.2223999999999997,
"Molecular Weight": 320.3640000000001,
"QED": 0.8913438598438955
} | C17H21FN2O3 | ['[5*]N1CCNC(=O)CC1', '[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCNC(=O)CC1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', ['6', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccc(F)cc1', ['15', '16']]] |
O=C(NS(=O)(=O)c1ccccc1Cl)c1ccc(Cl)cc1Cl | {
"ESOL (logS)": -6.429014400000001,
"LogP": 3.765500000000001,
"Molecular Weight": 364.63700000000006,
"QED": 0.9015462507078901
} | C13H8Cl3NO3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1Cl', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1Cl', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', ['6', '16']]] |
CCOC(=O)c1c(C)cc2nc(COC(=O)NCCOC(=O)c3cccnc3)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C | {
"ESOL (logS)": -12.625850400000001,
"LogP": 2.5655400000000013,
"Molecular Weight": 637.671,
"QED": 0.1399113333633694
} | C30H31N5O9S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1c([14*])nc2cc(C)c([16*])c(C)c2c1=O', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccnc1', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]NC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]... |
O=C(c1ccc(F)cc1)N1CCCC1c1ccccn1 | {
"ESOL (logS)": -4.8786434000000005,
"LogP": 3.1980000000000013,
"Molecular Weight": 270.30699999999996,
"QED": 0.8392561724515609
} | C16H15FN2O | ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', '[5*]N1CCCC1[13*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1ccccn1', ['13', '14']]] |
CCN(CC)C1CCC(Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc3ccc(Cl)cc23)CC1 | {
"ESOL (logS)": -12.274923400000004,
"LogP": 7.398500000000005,
"Molecular Weight": 492.88200000000023,
"QED": 0.35972288637290467
} | C24H28Cl3N5 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[15*]C1CCC([15*])CC1', '[5*]N[5*]', '[14*]c1nc([14*])c2cc(Cl)ccc2n1', '[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cc(Cl)ccc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cc(Cl)ccc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']]... |
CCCOCC(=O)N1CCC(C(=O)c2ccc(C)cc2)CC1 | {
"ESOL (logS)": -7.754132,
"LogP": 2.8429200000000012,
"Molecular Weight": 303.40200000000004,
"QED": 0.599502422625891
} | C18H25NO3 | ['[4*]CCC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[6*]C([6*])=O', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[6*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
O=C(Cc1coc2cc3c(cc12)CCC3)N(CC1CCOC1)C1CC1 | {
"ESOL (logS)": -7.646142000000003,
"LogP": 3.491500000000002,
"Molecular Weight": 339.4350000000001,
"QED": 0.8373205563781259
} | C21H25NO3 | ['[1*]C(=O)C[8*]', '[16*]c1coc2cc3c(cc12)CCC3', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CCOC1', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1coc2cc3c(cc12)CCC3', ['8', '16']]] |
COc1ccc([C@@H](CO)Nc2ncnc3c2CN(c2ccc(Cl)cn2)CC3)cn1 | {
"ESOL (logS)": -7.841046200000001,
"LogP": 2.636800000000001,
"Molecular Weight": 412.8810000000001,
"QED": 0.6374513723575905
} | C20H21ClN6O2 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[4*][C@@H]([8*])CO', '[5*]N[5*]', '[5*]N1CCc2ncnc([14*])c2C1', '[14*]c1ccc(Cl)cn1'] | [['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*][C@@H]([8*])CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2ncnc([14*])c2C1', ['5', '14']], ['[5*]N1CCc2ncnc([14*])c2C1', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[4*][C@@H]([8*])CO', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
CCCNC(=O)CCCc1nc(-c2cc3ccccc3o2)no1 | {
"ESOL (logS)": -8.665784400000001,
"LogP": 3.3317000000000014,
"Molecular Weight": 313.3570000000001,
"QED": 0.7232669788380676
} | C17H19N3O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[14*]c1noc([14*])n1', '[14*]c1cc2ccccc2o1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cc2ccccc2o1', ['14', '14']]] |
CC(C)CCC(=O)N1CCC2(CC1)CC(O)CCO2 | {
"ESOL (logS)": -4.697899999999999,
"LogP": 1.9551,
"Molecular Weight": 269.38499999999993,
"QED": 0.8517584234447395
} | C15H27NO3 | ['[1*]C(=O)CCC(C)C', '[5*]N1CCC2(CC1)CC(O)CCO2'] | [['[1*]C(=O)CCC(C)C', '[5*]N1CCC2(CC1)CC(O)CCO2', ['1', '5']]] |
CC(C)C(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C | {
"ESOL (logS)": -5.915607600000003,
"LogP": 4.020700000000003,
"Molecular Weight": 396.5430000000001,
"QED": 0.6920431456251568
} | C23H37FO4 | ['[1*]C(=O)C(C)C', '[3*]O[3*]', '[15*][C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C'] | [['[1*]C(=O)C(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C', ['3', '15']]] |
CNC(=O)Nc1cc(Br)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1 | {
"ESOL (logS)": -9.112415400000001,
"LogP": 2.664620000000001,
"Molecular Weight": 506.4040000000003,
"QED": 0.45566130011404726
} | C16H20BrN5O5S2 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc(Br)cc([14*])n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)c([14*])s1', '[4*]CC[8*]', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)c([14*])s1', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc(Br)cc([14*])n1', ['5... |
O=C(Nc1ccc(C(=O)N2CCC(C(F)(F)F)CC2)cc1)N1Cc2ccccc2C1 | {
"ESOL (logS)": -6.638816200000004,
"LogP": 4.648800000000004,
"Molecular Weight": 417.43100000000015,
"QED": 0.7735519394261411
} | C22H22F3N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[8*]C(F)(F)F', '[5*]N1Cc2ccccc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2ccccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)F', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
Cc1ccccc1C1CC1C(=O)NC1CCN(C(=O)CC(C)C)CC1 | {
"ESOL (logS)": -7.514041200000003,
"LogP": 3.251820000000002,
"Molecular Weight": 342.4830000000002,
"QED": 0.8928309841782063
} | C21H30N2O2 | ['[16*]c1ccccc1C', '[15*]C1CC1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)CC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC(C)C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1C', ['15', '16']]] |
CCn1c2c(c3cc(OC)c(OC)cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3 | {
"ESOL (logS)": -5.826662600000001,
"LogP": 2.978700000000001,
"Molecular Weight": 379.36800000000017,
"QED": 0.5447516067081931
} | C21H17NO6 | ['[8*]CC', '[9*]n1c2c(c3cc([16*])c([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[9*]n1c2c(c3cc([16*])c([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', ['3', '16']], ['[3*]OC', '[9*]n1c2c(c3cc([16*])c([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', ['3', '16']], ['[8*]CC', '[9*]n1c2c(c3cc([16*])c([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', ['8', '9']]] |
Cc1cccc(CNC(=O)c2ccc(Cl)c(N)c2)n1 | {
"ESOL (logS)": -5.0496224,
"LogP": 2.5556200000000002,
"Molecular Weight": 275.739,
"QED": 0.846121346924936
} | C14H14ClN3O | ['[14*]c1cccc(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c(N)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(N)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccc(C)n1', ['8', '14']]] |
CCc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O | {
"ESOL (logS)": -7.5446558,
"LogP": 2.6747000000000005,
"Molecular Weight": 297.35400000000004,
"QED": 0.8611777463162968
} | C18H19NO3 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H](C[8*])C(=O)O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*][C@H](C[8*])C(=O)O', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(O)c1ccc(CC[C@@H](SCC2(CC(=O)O)CC2)c2cccc(/C=C/c3ccc4sc(Cl)c(Cl)c4n3)c2)cc1 | {
"ESOL (logS)": -18.230987199999994,
"LogP": 9.662899999999995,
"Molecular Weight": 626.671,
"QED": 0.1638951175343518
} | C33H33Cl2NO3S2 | ['[8*]C(C)(C)O', '[16*]c1ccc([16*])cc1', '[4*][C@@H]([8*])CC[8*]', '[11*]S[11*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[8*]CC(=O)O', '[7*]=Cc1cccc([16*])c1', '[7*]=Cc1ccc2sc(Cl)c(Cl)c2n1'] | [['[4*][C@@H]([8*])CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[7*]=Cc1cccc([16*])c1', '[7*]=Cc1ccc2sc(Cl)c(Cl)c2n1', ['7', '7']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[8*]CC(=O)O', '[15*]C1([15*])CC1', ['8', '15']], ['[8*]C(C)(C)O', '[16*]c1ccc([16*])cc1', ['8', '16... |
Cc1ccc(-c2nnco2)cc1NC(=O)CC1C=CCC1 | {
"ESOL (logS)": -6.3307388000000016,
"LogP": 3.3398200000000013,
"Molecular Weight": 283.3310000000001,
"QED": 0.8737299899265294
} | C16H17N3O2 | ['[16*]c1ccc(C)c([16*])c1', '[14*]c1nnco1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1C=CCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[15*]C1C=CCC1', ['8', '15']], ['[14*]c1nnco1', '[16*]c1ccc(C)c([16*])c1', ['14', '16']]] |
N#CC(Cc1ccncc1)C(=O)NCc1ccccc1 | {
"ESOL (logS)": -6.231535600000001,
"LogP": 2.08028,
"Molecular Weight": 265.316,
"QED": 0.8997102574614452
} | C16H15N3O | ['[1*]C(=O)C(C#N)C[8*]', '[16*]c1ccncc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C#N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(C#N)C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(CCC(=O)N2CCC[NH+](Cc3ccn(C(C)C)n3)CC2)cc1 | {
"ESOL (logS)": -8.1655364,
"LogP": 1.7226000000000006,
"Molecular Weight": 385.5320000000001,
"QED": 0.7896885186852358
} | C22H33N4O2+ | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CC[8*]', '[5*]N1CCC[NH+]([5*])CC1', '[4*]C[8*]', '[9*]n1ccc([14*])n1', '[8*]C(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCC[NH+]([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC[NH+]([5*])CC1', ['4', '5']], ['[8*]C(C)C', '[9*]n1ccc([14*])n1', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccc([14*])n1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4c(c3)OCO4)cc2)C(=O)C2CCCCC2)c1 | {
"ESOL (logS)": -11.795724200000006,
"LogP": 6.382000000000006,
"Molecular Weight": 497.5910000000004,
"QED": 0.2798611941326618
} | C31H31NO5 | ['[3*]OC', '[1*]C(=O)C=[7*]', '[7*]=Cc1cccc([16*])c1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc2c(c1)OCO2', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C(=O)C=[7*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[7*]=Cc1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1cccc([16*])c1', ['7', '7']], ['[4*]C[8*]', ... |
CC(=O)Nc1cc(NC(=O)CSc2nncs2)ccc1F | {
"ESOL (logS)": -6.526375600000001,
"LogP": 2.3664000000000005,
"Molecular Weight": 326.378,
"QED": 0.8241926878773901
} | C12H11FN4O2S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nncs1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nncs1', ['11', '14']]] |
Nc1ccc(S(=O)(=O)Nc2nccc(-c3ccc(F)cc3)n2)cc1 | {
"ESOL (logS)": -6.1524912,
"LogP": 2.665700000000001,
"Molecular Weight": 344.37100000000004,
"QED": 0.709173418725437
} | C16H13FN4O2S | ['[12*]S(=O)(=O)c1ccc(N)cc1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(N)cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[14*]c1ccnc([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
O=S(=O)(Nc1ccc(-c2cccnc2)c2cccnc12)C1CC1 | {
"ESOL (logS)": -6.504003600000002,
"LogP": 3.2009000000000016,
"Molecular Weight": 325.39300000000014,
"QED": 0.7993402613177769
} | C17H15N3O2S | ['[12*]S(=O)(=O)C1CC1', '[5*]N[5*]', '[16*]c1ccc([16*])c2ncccc12', '[16*]c1cccnc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)C1CC1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c2ncccc12', ['5', '16']], ['[16*]c1ccc([16*])c2ncccc12', '[16*]c1cccnc1', ['16', '16']]] |
CCOC(=O)CN(CC)C(=O)c1cc(C)cc(C)c1 | {
"ESOL (logS)": -6.4417326,
"LogP": 2.32864,
"Molecular Weight": 263.337,
"QED": 0.7659285786534904
} | C15H21NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1cc(C)cc(C)c1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)cc(C)c1', ['6', '16']]] |
COc1ccc(CN(C)C(=O)COn2nnc3ccccc32)cc1 | {
"ESOL (logS)": -6.8694802,
"LogP": 1.5270999999999997,
"Molecular Weight": 326.35600000000005,
"QED": 0.6869225235616685
} | C17H18N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[3*]On1nnc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]On1nnc2ccccc21', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(C(=O)N2CCC(n3nccc3NC(=O)C3CCOC3)CC2)cc1 | {
"ESOL (logS)": -7.025190600000003,
"LogP": 2.3440000000000003,
"Molecular Weight": 398.4630000000003,
"QED": 0.8356164610087663
} | C21H26N4O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCOC1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CCOC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1nccc1[14*]',... |
CC[C@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CCCOc2ccc(C(=O)c3ccccc3)cc2)[C@@H](C)O)CSC(=O)[C@H](CCSC)NC1=O | {
"ESOL (logS)": -20.929949200000003,
"LogP": 1.1785000000000092,
"Molecular Weight": 1020.2409999999998,
"QED": 0.053563319047147374
} | C50H65N7O12S2 | ['[8*][C@@H](C)CC', '[13*][C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H]([15*])CSC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[1... | [['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['4', '5... |
CC(C)n1cc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)cn1 | {
"ESOL (logS)": -10.679585000000003,
"LogP": 5.100680000000004,
"Molecular Weight": 500.99300000000017,
"QED": 0.3740520350038179
} | C21H17ClN6O3S2 | ['[8*]C(C)C', '[9*]n1cc([16*])cn1', '[16*]c1ccc(Cl)cc1[16*]', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c(C#N)c1', '[5*]N[5*]', '[14*]c1ncns1'] | [['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c(C#N)c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(C#N)c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncns1', ['5', '14']], ['[8*]C(C)C', '[9*]n1cc([16*])cn1', ['8', '9']], ['[9*]n1cc([16*])cn1', '[16*]c1ccc(Cl)cc... |
Cc1nc(NC(C2CC2)C2CC2)c2nc(C)n(-c3ccc(F)cc3)c2n1 | {
"ESOL (logS)": -7.951182000000002,
"LogP": 4.171940000000003,
"Molecular Weight": 351.42900000000003,
"QED": 0.7494050002226501
} | C20H22FN5 | ['[9*]n1c(C)nc2c([14*])nc(C)nc21', '[5*]N[5*]', '[4*]C([8*])[8*]', '[15*]C1CC1', '[15*]C1CC1', '[16*]c1ccc(F)cc1'] | [['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(C)nc2c([14*])nc(C)nc21', ['5', '14']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[9*]n1c(C)nc2c([14*])nc(C)nc21', '[16*]c1ccc(F)cc1', ['9', '16']]] |
COc1cc(C)c(NC(=O)CCn2ccc3ccccc32)cc1OC | {
"ESOL (logS)": -8.565427000000001,
"LogP": 3.995720000000003,
"Molecular Weight": 338.4070000000001,
"QED": 0.7390852098928358
} | C20H22N2O3 | ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1ccc2ccccc21', '[3*]OC'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(C)cc1[16*]', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1ccc2ccccc21', ['8', '9']]] |
COc1cc(N2CCCn3cnc(COCCO)c3C2)ncn1 | {
"ESOL (logS)": -6.04463,
"LogP": 0.6008999999999995,
"Molecular Weight": 319.36500000000007,
"QED": 0.7803786016383357
} | C15H21N5O3 | ['[3*]OC', '[14*]c1cc([14*])ncn1', '[5*]N1CCCn2cnc([14*])c2C1', '[4*]C[8*]', '[3*]O[3*]', '[4*]CCO'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]OC', '[14*]c1cc([14*])ncn1', ['3', '14']], ['[5*]N1CCCn2cnc([14*])c2C1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[4*]C[8*]', '[5*]N1CCCn2cnc([14*])c2C1', ['8', '14']]] |
CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3C2N)CC1 | {
"ESOL (logS)": -11.6892238,
"LogP": 5.343400000000004,
"Molecular Weight": 607.2389999999999,
"QED": 0.39547827693491716
} | C35H47ClN4O3 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])(C2CCCCC2)CC1', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1Cc2ccccc2C1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N1CCC([15*])(C2CCCCC2)CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])(C2CCCCC2)CC1', ['6',... |
CCN(c1cc[nH+]c(C(=O)[O-])c1)S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -5.2253486,
"LogP": 0.07939999999999992,
"Molecular Weight": 306.34299999999996,
"QED": 0.7818055417830034
} | C14H14N2O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[14*]c1cc([16*])cc[nH+]1', '[6*]C(=O)[O-]', '[12*]S(=O)(=O)c1ccccc1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1cc([16*])cc[nH+]1', ['5', '16']], ['[6*]C(=O)[O-]', '[14*]c1cc([16*])cc[nH+]1', ['6', '14']]] |
CC(C)(O)C(F)(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1 | {
"ESOL (logS)": -12.548173400000005,
"LogP": 5.763400000000005,
"Molecular Weight": 583.7470000000003,
"QED": 0.28294575368701075
} | C31H34FNO5S2 | ['[8*]CC([8*])(F)C(C)(C)O', '[16*]c1cccc([16*])c1', '[16*]c1cc([16*])c2ncccc2c1', '[8*]C(C)(C)S(C)(=O)=O', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[8*]CC([8*])(F)C(C)(C)O', '[16*]c1ccc(S(C)(=O)=O)cc1', ['8', '16']], ['[8*]CC([8*])(F)C(C)(C)O', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(C)(C)S(C)(=O)=O', '[16*]c1cc([16*])c2ncccc2c1', ['8', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cc([16*])c2ncccc2c1', ['16', '16']]] |
CN1CCN(C(=S)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1 | {
"ESOL (logS)": -5.955867000000001,
"LogP": 4.176300000000003,
"Molecular Weight": 355.2900000000001,
"QED": 0.7529552931865767
} | C16H16Cl2N2OS | ['[14*]c1ccc(C(=S)N2CCN(C)CC2)o1', '[16*]c1cc(Cl)ccc1Cl'] | [['[14*]c1ccc(C(=S)N2CCN(C)CC2)o1', '[16*]c1cc(Cl)ccc1Cl', ['14', '16']]] |
COc1cc(Cl)c(C)cc1NC(=O)Cc1csc(C)n1 | {
"ESOL (logS)": -6.666975400000001,
"LogP": 3.6031400000000025,
"Molecular Weight": 310.80600000000004,
"QED": 0.9383588519184666
} | C14H15ClN2O2S | ['[3*]OC', '[16*]c1cc(C)c(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1csc(C)n1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc(C)c(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(C)c(Cl)cc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
Cc1cc(C)[n+]2c(c1)C=CC2.[O-][Cl+3]([O-])([O-])[O-] | {
"ESOL (logS)": 0.8779993999999987,
"LogP": -3.138259999999997,
"Molecular Weight": 245.66199999999998,
"QED": 0.45143655274962763
} | C10H12ClNO4 | ['Cc1cc(C)[n+]2c(c1)C=CC2', '[O-][Cl+3]([O-])([O-])[O-]'] | [] |
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)[C@@H](CO)CN1 | {
"ESOL (logS)": -4.8654876,
"LogP": 1.6187999999999996,
"Molecular Weight": 351.8780000000001,
"QED": 0.8685519535156592
} | C18H26ClN3O2 | ['[5*]N1C[C@@H](C)NC[C@@H]1[13*]', '[1*]C(=O)C[4*]', '[5*]N1CC(C)(C)c2ccc(Cl)cc21', '[8*]CO'] | [['[1*]C(=O)C[4*]', '[5*]N1CC(C)(C)c2ccc(Cl)cc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1C[C@@H](C)NC[C@@H]1[13*]', ['4', '5']], ['[8*]CO', '[5*]N1C[C@@H](C)NC[C@@H]1[13*]', ['8', '13']]] |
Cc1ccc2c(c1)N(C(=O)c1cc(C(N)=O)c[nH]1)CCC2 | {
"ESOL (logS)": -4.0821148,
"LogP": 2.01502,
"Molecular Weight": 283.3310000000001,
"QED": 0.883902366542969
} | C16H17N3O2 | ['[5*]N1CCCc2ccc(C)cc21', '[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCCc2ccc(C)cc21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])c[nH]1', ['6', '16']]] |
O=C1CC(c2nc3c(s2)CCCC3)c2c(nc3ccccn23)CN1 | {
"ESOL (logS)": -4.0597852,
"LogP": 2.8214000000000006,
"Molecular Weight": 338.436,
"QED": 0.7421294618245101
} | C18H18N4OS | ['O=C1CC(c2nc3c(s2)CCCC3)c2c(nc3ccccn23)CN1'] | [] |
COc1ccc2[nH]cc(CCNC(=O)c3cccc4c3ccn4C)c2c1 | {
"ESOL (logS)": -7.657632600000001,
"LogP": 3.6407000000000016,
"Molecular Weight": 347.41800000000006,
"QED": 0.5789699092055988
} | C21H21N3O2 | ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2c1ccn2C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2c1ccn2C', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']]] |
O=C1c2cc(Nc3ccc(C(F)(F)F)cc3)ccc2OCCN1Cc1ccccn1 | {
"ESOL (logS)": -8.106717800000004,
"LogP": 4.8788000000000045,
"Molecular Weight": 413.39900000000017,
"QED": 0.6625782872838011
} | C22H18F3N3O2 | ['[10*]N1CCOc2ccc([16*])cc2C1=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[8*]C[8*]', '[14*]c1ccccn1'] | [['[5*]N[5*]', '[10*]N1CCOc2ccc([16*])cc2C1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[10*]N1CCOc2ccc([16*])cc2C1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)COC1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 | {
"ESOL (logS)": -7.4170798000000016,
"LogP": 3.3740000000000014,
"Molecular Weight": 314.4290000000001,
"QED": 0.919395766371054
} | C19H26N2O2 | ['[4*]CC(C)C', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
O=c1cc(-c2ccccc2)oc2cc(OCCCCc3cn(CCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)ccc12 | {
"ESOL (logS)": -22.852075600000003,
"LogP": 8.901200000000003,
"Molecular Weight": 775.8580000000001,
"QED": 0.07799702758014788
} | C47H41N3O8 | ['[14*]c1cc(=O)c2ccc([16*])cc2o1', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CCCC[8*]', '[9*]n1cc([14*])nn1', '[4*]CC[8*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1oc2ccccc2c(=O)c1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c2ccc([16*])cc2o1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']],... |
CN(C)C(=O)CCNC(=O)NCC1CN2CCCCC2CO1 | {
"ESOL (logS)": -5.091802800000002,
"LogP": 0.01720000000000166,
"Molecular Weight": 312.41400000000004,
"QED": 0.7503360198245999
} | C15H28N4O3 | ['[5*]N(C)C', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CN2CCCCC2CO1'] | [['[1*]C(=O)CC[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CN2CCCCC2CO1', ['8', '13']]] |
CN(C)/N=N/c1ccc(NC(N)=O)cc1 | {
"ESOL (logS)": -4.109494399999999,
"LogP": 1.7374999999999998,
"Molecular Weight": 207.23699999999997,
"QED": 0.5841001554532137
} | C9H13N5O | ['[16*]c1ccc(/N=N/N(C)C)cc1', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(/N=N/N(C)C)cc1', ['5', '16']]] |
CCn1ncc2c1C(COCC1CC1)N(Cc1nccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | {
"ESOL (logS)": -10.451028400000002,
"LogP": 4.152100000000003,
"Molecular Weight": 560.5170000000003,
"QED": 0.4853764100435818
} | C21H26F6N4O5S | ['[8*]CC', '[4*]CC1c2c(cnn2[9*])CCN1[5*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[4*]C[8*]', '[14*]c1nccs1', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[3*]O[3*]', '[4*]CC1c2c(cnn2[9*])CCN1[5*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[4*]CC1c2c(cnn2[9*])CCN1[5*]', ['4', '5']], ['[8*]CC', '[4*]CC1c2c(cnn2[9*])CCN1[5*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
Cc1cc(S(C)(=O)=O)ccc1NCc1cc(=O)n2ccccc2n1 | {
"ESOL (logS)": -5.7387972000000005,
"LogP": 2.0185199999999996,
"Molecular Weight": 343.408,
"QED": 0.7837629948268872
} | C17H17N3O3S | ['[16*]c1ccc(S(C)(=O)=O)cc1C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc(=O)n2ccccc2n1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(C)(=O)=O)cc1C', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc(=O)n2ccccc2n1', ['8', '14']]] |
COc1ccc(CNC(=O)C(C)c2cccs2)c(OC)c1 | {
"ESOL (logS)": -7.8501498000000005,
"LogP": 3.185200000000002,
"Molecular Weight": 305.39900000000006,
"QED": 0.8913787083952658
} | C16H19NO3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[14*]c1cccs1', '[3*]OC'] | [['[1*]C(=O)C([8*])C', '[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[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=C(Cc1nnc(-c2ccncc2)o1)NCCc1ccc(Cl)cc1 | {
"ESOL (logS)": -7.7017052,
"LogP": 2.686400000000001,
"Molecular Weight": 342.78600000000006,
"QED": 0.7445076665217591
} | C17H15ClN4O2 | ['[1*]C(=O)C[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccncc1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1ccncc1', ['14', '16']]] |
CN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(Cl)s1)c1ccc(N2CCOCC2=O)cc1 | {
"ESOL (logS)": -8.148817000000005,
"LogP": 3.9948000000000032,
"Molecular Weight": 510.0150000000003,
"QED": 0.5329107567016391
} | C26H24ClN3O4S | ['[5*]N([5*])C', '[1*]C([6*])=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', '[1*]C([6*])=O', '[14*]c1ccc(Cl)s1', '[16*]c1ccc([16*])cc1', '[10*]N1CCOCC1=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1ccc(Cl)s1', ['6', '14']], ['[10*]N1CCOCC1=O', '[16*]c1ccc([16*])cc... |
CCC(NC(=O)c1nc2ccccc2n1Cc1ccccc1)C(=O)N1CCN(c2ccncc2)CC1 | {
"ESOL (logS)": -9.652229600000002,
"LogP": 3.336800000000002,
"Molecular Weight": 482.5880000000003,
"QED": 0.43692462124993897
} | C28H30N6O2 | ['[1*]C(=O)C([4*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c([14*])nc2ccccc21', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c([14*])nc2ccccc21', ['6', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']],... |
COCC1CCN(C(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)CC1 | {
"ESOL (logS)": -5.4001176000000015,
"LogP": 1.4612999999999996,
"Molecular Weight": 345.4030000000002,
"QED": 0.9095549258694473
} | C17H23N5O3 | ['[3*]OC', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1ncn(C)c1=O'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[9*]n1ncn(C)c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2ccc(C(C)C)cc2)CC1 | {
"ESOL (logS)": -12.243556200000004,
"LogP": 3.9188000000000027,
"Molecular Weight": 504.63100000000026,
"QED": 0.43279524177553064
} | C29H36N4O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CC(O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16... |
CC(NC(=O)[C@H]1CCC[C@@H]1C(=O)NCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1ccc(-c2cccs2)s1 | {
"ESOL (logS)": -13.179102200000003,
"LogP": 5.700900000000004,
"Molecular Weight": 593.7960000000003,
"QED": 0.2306770773816769
} | C30H31N3O4S3 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@H]1CCC[C@@H]1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1S(N)(=O)=O', '[14*]c1ccc([14*])s1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@H]1CCC[C@@H]1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[15*][C@H]1CCC[C@@H]1[15*]', ['6', '15']], ['[4*]C([8*])C', '[14*]c... |
COc1ccc(-c2nc3ccccn3c(=O)c2-c2ccccc2)cc1OC | {
"ESOL (logS)": -7.240852400000002,
"LogP": 4.045700000000002,
"Molecular Weight": 358.3970000000001,
"QED": 0.5523188600795088
} | C22H18N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nc2ccccn2c(=O)c1[16*]', '[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*]c1nc2ccccn2c(=O)c1[16*]', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']], ['[14*]c1nc2ccccn2c(=O)c1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
CCn1c(C(O)(c2ccc(F)cc2F)c2ncccc2F)nc2ccc(CCCO)cc21 | {
"ESOL (logS)": -9.863896600000004,
"LogP": 4.077600000000003,
"Molecular Weight": 441.4530000000002,
"QED": 0.45353754462524937
} | C24H22F3N3O2 | ['[8*]CC', '[9*]n1c([14*])nc2ccc([16*])cc21', '[8*]C([8*])([8*])O', '[16*]c1ccc(F)cc1F', '[14*]c1ncccc1F', '[8*]CCCO'] | [['[8*]CC', '[9*]n1c([14*])nc2ccc([16*])cc21', ['8', '9']], ['[8*]C([8*])([8*])O', '[9*]n1c([14*])nc2ccc([16*])cc21', ['8', '14']], ['[8*]C([8*])([8*])O', '[14*]c1ncccc1F', ['8', '14']], ['[8*]C([8*])([8*])O', '[16*]c1ccc(F)cc1F', ['8', '16']], ['[8*]CCCO', '[9*]n1c([14*])nc2ccc([16*])cc21', ['8', '16']]] |
O=C(COc1ccc(Cl)cc1Cl)NCc1cccnc1 | {
"ESOL (logS)": -7.1479096,
"LogP": 3.0836000000000006,
"Molecular Weight": 311.168,
"QED": 0.9229961454703551
} | C14H12Cl2N2O2 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1nonc1OC(C)CNCCNc1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -8.938078,
"LogP": 1.7552199999999996,
"Molecular Weight": 321.33700000000005,
"QED": 0.4075929288084676
} | C14H19N5O4 | ['[14*]c1nonc1C', '[3*]O[3*]', '[4*]CC([4*])C', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[14*]c1nonc1C', ['3', '14']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['5', '16']]] |
CCC(CC)NC(=O)C1CCCN(c2cnn(C)c(=O)c2)C1 | {
"ESOL (logS)": -5.8636870000000005,
"LogP": 1.3014999999999997,
"Molecular Weight": 306.41,
"QED": 0.890250544401022
} | C16H26N4O2 | ['[4*]C(CC)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[16*]c1cnn(C)c(=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(CC)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[16*]c1cnn(C)c(=O)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
COCCNC(=O)Cn1cc(/C=C(\C#N)C(=O)NC2CC2)c2ccccc21 | {
"ESOL (logS)": -8.5711826,
"LogP": 1.58948,
"Molecular Weight": 366.42100000000016,
"QED": 0.42121931863059425
} | C20H22N4O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[7*]=Cc1cn([9*])c2ccccc12', '[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[7*]=Cc1cn([9*])c2ccccc12', '[1*]C(=O)C(=[7*])C#N', ['7', '7']], ['[1*]C(=O)C[8*]', '[7*]=Cc1cn([9*]... |
CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(NCc3ccccc3)n(CCCN3CCCCC3)c2c1 | {
"ESOL (logS)": -17.548135800000008,
"LogP": 7.058800000000008,
"Molecular Weight": 531.7890000000004,
"QED": 0.241951853118468
} | C33H49N5O | ['[4*]CCC(C)C', '[5*]N([5*])[5*]', '[4*]CCC(C)C', '[1*]C([6*])=O', '[9*]n1c([14*])nc2ccc([16*])cc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]CCC[8*]', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2ccc([16*])cc21', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1... |
CC(NC(=O)Cn1ccc2ccccc21)c1ccncc1 | {
"ESOL (logS)": -6.103557600000001,
"LogP": 2.9137000000000013,
"Molecular Weight": 279.343,
"QED": 0.7978964145527394
} | C17H17N3O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccc2ccccc21', '[16*]c1ccncc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2ccccc21', ['8', '9']], ['[4*]C([8*])C', '[16*]c1ccncc1', ['8', '16']]] |
CC[C@@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(O)C(C)(C)C | {
"ESOL (logS)": -10.554093200000004,
"LogP": 4.616800000000004,
"Molecular Weight": 410.5660000000002,
"QED": 0.502290675898292
} | C23H34N6O | ['[4*][C@H](CC)C(O)C(C)(C)C', '[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]C(C)C'] | [['[4*][C@H](CC)C(O)C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[8*]C(C)C', '[9*]n1cnc2c([14*])nc([14*])nc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8'... |
CC(C)[C@@H](CC1CCCC1)NC(=O)[C@H]1Cc2ccc(C(N)=O)cc2CN1 | {
"ESOL (logS)": -7.688654600000001,
"LogP": 2.5209,
"Molecular Weight": 357.49800000000016,
"QED": 0.7313143275276361
} | C21H31N3O2 | ['[4*][C@H](C[8*])C(C)C', '[15*]C1CCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@H]1Cc2ccc([16*])cc2CN1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C[8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@H]1Cc2ccc([16*])cc2CN1', ['6', '13']], ['[6*]C(N)=O', '[13*][C@H]1Cc2ccc([16*])cc2CN1', ['6', '16']], ['[4*][C@H](C[8*])C(C)C', '[15*]C1CCCC1', ['8', '15']]] |
O=C(Nc1ccc2c(c1)OCO2)c1[nH]cc2c1CCC2 | {
"ESOL (logS)": -4.2309576,
"LogP": 2.4844,
"Molecular Weight": 270.288,
"QED": 0.8808396974610273
} | C15H14N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', '[14*]c1[nH]cc2c1CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]cc2c1CCC2', ['6', '14']]] |
O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccc(F)cc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@H]21 | {
"ESOL (logS)": -11.437626200000004,
"LogP": 5.450300000000005,
"Molecular Weight": 534.5060000000002,
"QED": 0.4776979543287961
} | C27H26F4N2O5 | ['[1*]C(=O)CCC(=O)O', '[5*]N([5*])[C@H]1c2ccc(F)cc2N([5*])[C@H]2CCC[C@@H]12', '[15*]C1CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C(=O)CCC(=O)O', '[5*]N([5*])[C@H]1c2ccc(F)cc2N([5*])[C@H]2CCC[C@@H]12', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[C@H]1c2ccc(F)cc2N([5*])[C@H]2CCC[C@@H]12', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N([5*])[C@H]1c2ccc(F)cc2N([5*])[C@H]2CCC[C@@H]12', '[15*]C1CC1', ['5', '15']], ... |
CCc1cc(NC2c3ccccc3CC2NC(C)=O)n2nccc2n1 | {
"ESOL (logS)": -5.9961392,
"LogP": 2.5057,
"Molecular Weight": 335.411,
"QED": 0.7684013157618415
} | C19H21N5O | ['[8*]CC', '[14*]c1cc([14*])n2nccc2n1', '[5*]NC1c2ccccc2CC1[15*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]NC1c2ccccc2CC1[15*]', '[14*]c1cc([14*])n2nccc2n1', ['5', '14']], ['[5*]N[5*]', '[5*]NC1c2ccccc2CC1[15*]', ['5', '15']], ['[8*]CC', '[14*]c1cc([14*])n2nccc2n1', ['8', '14']]] |
COc1ccc(/C=C/C(=O)CCC2C(C)=CCCC2(C)C)cc1 | {
"ESOL (logS)": -9.512534600000002,
"LogP": 5.440200000000005,
"Molecular Weight": 312.453,
"QED": 0.5161923182571891
} | C21H28O2 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[7*]=CC(=O)CC[8*]', '[15*]C1C(C)=CCCC1(C)C'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=CC(=O)CC[8*]', ['7', '7']], ['[7*]=CC(=O)CC[8*]', '[15*]C1C(C)=CCCC1(C)C', ['8', '15']]] |
CS(=O)(=O)NCCCNC(=O)C1CC(=O)Nc2ccccc21 | {
"ESOL (logS)": -5.941195,
"LogP": 0.16790000000000022,
"Molecular Weight": 325.39000000000004,
"QED": 0.6484107433672949
} | C14H19N3O4S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C1CC(=O)Nc2ccccc21'] | [['[1*]C(=O)C1CC(=O)Nc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']]] |
CCOCCCCc1cc(=O)c2ccccc2[nH]1 | {
"ESOL (logS)": -7.4219954,
"LogP": 2.8873000000000006,
"Molecular Weight": 245.32200000000003,
"QED": 0.795042071556454
} | C15H19NO2 | ['[4*]CC', '[3*]O[3*]', '[4*]CCCC[8*]', '[14*]c1cc(=O)c2ccccc2[nH]1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCCC[8*]', ['3', '4']], ['[4*]CCCC[8*]', '[14*]c1cc(=O)c2ccccc2[nH]1', ['8', '14']]] |
O=C(CN1CCC(Cc2ccccc2)CC1)Nc1ccc(C(=O)/C=C/c2cn(Cc3ccc(Br)cc3)nn2)cc1 | {
"ESOL (logS)": -14.192245000000005,
"LogP": 5.878200000000006,
"Molecular Weight": 598.5450000000001,
"QED": 0.18234701398464176
} | C32H32BrN5O2 | ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C=[7*]', '[7*]=Cc1cn([9*])nn1', '[8*]C[8*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1cn([9*])nn1', ['7', '7']], ['[8*]C[8*]', '[7*]=Cc1cn([9*])nn1', ['8', '9']], ['[... |
Nc1ccc2ncnc(NCCN3CCCC3)c2c1 | {
"ESOL (logS)": -5.016925199999999,
"LogP": 1.7196999999999998,
"Molecular Weight": 257.34099999999995,
"QED": 0.8163315605317356
} | C14H19N5 | ['[14*]c1ncnc2ccc(N)cc12', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCC1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2ccc(N)cc12', ['5', '14']]] |
COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-])C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)cc1 | {
"ESOL (logS)": -19.330644,
"LogP": 4.260500000000003,
"Molecular Weight": 668.795,
"QED": 0.07901243357642049
} | C37H44N6O6 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', '[1*]C(=O)[C@H](C[8*])N=[N+]=[N-]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@@H](CC(C)C)C([6*])=O', '[13*][C@@]1(C)CO1'] | [['[1*]C(=O)[C@H](C[8*])N=[N+]=[N-]', '[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']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]... |
COc1ccc(CCC(=O)NNC(=O)Nc2cc(Cl)ccc2C)cc1 | {
"ESOL (logS)": -7.556127400000001,
"LogP": 3.442520000000001,
"Molecular Weight": 361.82900000000006,
"QED": 0.7135438258900457
} | C18H20ClN3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)NNC(=O)CC[8*]', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1C'] | [['[1*]C(=O)NNC(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1C', ['5', '16']], ['[1*]C(=O)NNC(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1nc(C(NC(=O)CCCc2cc(C)sc2C)C(C)C)n[nH]1 | {
"ESOL (logS)": -8.983257600000002,
"LogP": 3.6276600000000023,
"Molecular Weight": 334.48900000000003,
"QED": 0.8120745160655943
} | C17H26N4OS | ['[14*]c1n[nH]c(C)n1', '[4*]C([8*])C(C)C', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[16*]c1cc(C)sc1C'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C(C)C', '[14*]c1n[nH]c(C)n1', ['8', '14']], ['[1*]C(=O)CCC[8*]', '[16*]c1cc(C)sc1C', ['8', '16']]] |
N#C/C(=C\c1cccc(Br)n1)C(=O)N[C@H](c1ccccc1)C1CC1 | {
"ESOL (logS)": -8.177723600000002,
"LogP": 4.018580000000002,
"Molecular Weight": 382.2610000000001,
"QED": 0.48268342773924566
} | C19H16BrN3O | ['[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1cccc(Br)n1', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1cccc(Br)n1', ['7', '7']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C1CNCCN1c1cc(N2CCOCC2)cn2c(=O)c(O)c(-c3ncc(Cc4ccc(F)cc4)s3)nc12 | {
"ESOL (logS)": -7.351420800000001,
"LogP": 2.0263000000000004,
"Molecular Weight": 536.5890000000002,
"QED": 0.3986651916884967
} | C26H25FN6O4S | ['[10*]N1CCNCC1=O', '[14*]c1nc2c([16*])cc([16*])cn2c(=O)c1O', '[5*]N1CCOCC1', '[14*]c1cnc([14*])s1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[5*]N1CCOCC1', '[14*]c1nc2c([16*])cc([16*])cn2c(=O)c1O', ['5', '16']], ['[8*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[10*]N1CCNCC1=O', '[14*]c1nc2c([16*])cc([16*])cn2c(=O)c1O', ['10', '16']], ['[14*]c1nc2c([16*])cc([16*])cn2c(=O)c1O', '[14*]c1cnc([14*])s1', ['14... |
CC(=O)Nc1cc(CC(=O)O)cc(-c2ccccc2)c1 | {
"ESOL (logS)": -6.0572930000000005,
"LogP": 2.9391000000000007,
"Molecular Weight": 269.3,
"QED": 0.8963853623679676
} | C16H15NO3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]CC(=O)O', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[8*]CC(=O)O', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[16*]c1cc([16*])cc([16*])c1', '[16*]c1ccccc1', ['16', '16']]] |
CC(C)[C@]1(C)CC(=O)N(Cc2cccc(N3CC(c4cccc(Cl)c4)CC3=O)c2)C(=N)N1 | {
"ESOL (logS)": -8.873591300000001,
"LogP": 4.531870000000003,
"Molecular Weight": 452.9860000000001,
"QED": 0.6991411672049469
} | C25H29ClN4O2 | ['[8*]C(C)C', '[10*]N1C(=N)N[C@@]([13*])(C)CC1=O', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[10*]N1CC([15*])CC1=O', '[16*]c1cccc(Cl)c1'] | [['[8*]C[8*]', '[10*]N1C(=N)N[C@@]([13*])(C)CC1=O', ['8', '10']], ['[8*]C(C)C', '[10*]N1C(=N)N[C@@]([13*])(C)CC1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1CC([15*])CC1=O', '[16*]c1cccc([16*])c1', ['10', '16']], ['[10*]N1CC([15*])CC1=O', '[16*]c1cccc(Cl)c1', ['15', '16']]] |
Cc1nnc2c3ccccc3c(-c3ccc(O)cc3)nn12 | {
"ESOL (logS)": -3.760921400000001,
"LogP": 2.958520000000001,
"Molecular Weight": 276.299,
"QED": 0.5802793306075209
} | C16H12N4O | ['[14*]c1nn2c(C)nnc2c2ccccc12', '[16*]c1ccc(O)cc1'] | [['[14*]c1nn2c(C)nnc2c2ccccc12', '[16*]c1ccc(O)cc1', ['14', '16']]] |
CC(=O)N1CCC(n2c(CC3CCCC3)nc3cccnc32)CC1 | {
"ESOL (logS)": -5.928814800000001,
"LogP": 3.347400000000002,
"Molecular Weight": 326.4440000000001,
"QED": 0.8689617996621501
} | C19H26N4O | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[9*]n1c([14*])nc2cccnc21', '[8*]C[8*]', '[15*]C1CCCC1'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[8*]C[8*]', '[9*]n1c([14*])nc2cccnc21', ['8', '14']], ['[8*]C[8*]', '[15*]C1CCCC1', ['8', '15']], ['[9*]n1c([14*])nc2cccnc21', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
Cc1cccc(C(=O)NCc2ccccc2)c1NC(=O)c1ccncc1 | {
"ESOL (logS)": -7.6020540000000025,
"LogP": 3.572320000000002,
"Molecular Weight": 345.4020000000001,
"QED": 0.742465114862212
} | C21H19N3O2 | ['[16*]c1cccc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', [... |
Cc1cc(C)n(CC(C)CNC(=O)Nc2cn[nH]c2)n1 | {
"ESOL (logS)": -5.850262000000001,
"LogP": 1.6808399999999997,
"Molecular Weight": 276.34400000000005,
"QED": 0.7760682895008317
} | C13H20N6O | ['[9*]n1nc(C)cc1C', '[4*]CC(C)C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cn[nH]c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']], ['[4*]CC(C)C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']]] |
CN1CC=C(c2ccccc2N)CC1 | {
"ESOL (logS)": -2.801549799999999,
"LogP": 1.9876999999999998,
"Molecular Weight": 188.27399999999994,
"QED": 0.6828172312345591
} | C12H16N2 | ['CN1CC=C(c2ccccc2N)CC1'] | [] |
CSc1nc(Nc2cccc(F)c2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1 | {
"ESOL (logS)": -9.992336800000002,
"LogP": 5.550100000000003,
"Molecular Weight": 431.89900000000017,
"QED": 0.24623348945421736
} | C20H16ClF2N5S | ['[11*]SC', '[9*]n1ncc2c([14*])nc([14*])nc21', '[5*]N[5*]', '[16*]c1cccc(F)c1', '[8*]CC([8*])Cl', '[16*]c1ccc(F)cc1'] | [['[5*]N[5*]', '[9*]n1ncc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[8*]CC([8*])Cl', '[9*]n1ncc2c([14*])nc([14*])nc21', ['8', '9']], ['[8*]CC([8*])Cl', '[16*]c1ccc(F)cc1', ['8', '16']], ['[11*]SC', '[9*]n1ncc2c([14*])nc([14*])nc21', ['11', '14']]] |
COC(=O)c1ncn(CC(=O)Nc2ccc(C(C)C)cc2)n1 | {
"ESOL (logS)": -6.1033548,
"LogP": 1.8267999999999998,
"Molecular Weight": 302.33400000000006,
"QED": 0.8514799091906129
} | C15H18N4O3 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1cnc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cnc([14*])n1', ['6', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cnc([14*])n1', ['8', '9']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(Nc2nc(N)c(C(C)=O)s2)cc1Cl | {
"ESOL (logS)": -6.2182604,
"LogP": 3.333500000000001,
"Molecular Weight": 297.76700000000005,
"QED": 0.8464395689501365
} | C12H12ClN3O2S | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[14*]c1nc(N)c([14*])s1', '[6*]C(C)=O'] | [['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc(N)c([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[6*]C(C)=O', '[14*]c1nc(N)c([14*])s1', ['6', '14']]] |
CC[NH2+]C[C@]1(C[NH+]2CCC(CC)(CC)C2)CCC[C@H](C)C1 | {
"ESOL (logS)": -7.8991226,
"LogP": 1.8612000000000006,
"Molecular Weight": 296.54299999999995,
"QED": 0.7155524205123042
} | C19H40N2+2 | ['[4*]CC', '[5*][NH2+][5*]', '[4*]C[8*]', '[15*]C1([15*])CCC[C@H](C)C1', '[4*]C[8*]', '[5*][NH+]1CCC([15*])([15*])C1', '[8*]CC', '[8*]CC'] | [['[4*]CC', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]1CCC([15*])([15*])C1', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CCC[C@H](C)C1', ['8', '15']], ['[4*]C[8*]', '[15*]C1([15*])CCC[C@H](C)C1', ['8', '15']], ['[8*]CC', '[5*][NH+]1CCC([15*])([15*])C1', ['8', '15'... |
Clc1cccc(N2CCN(CCCCNc3ccccn3)CC2)c1Cl | {
"ESOL (logS)": -9.815578000000002,
"LogP": 4.402700000000003,
"Molecular Weight": 379.33500000000004,
"QED": 0.722821638776792
} | C19H24Cl2N4 | ['[16*]c1cccc(Cl)c1Cl', '[5*]N1CCN([5*])CC1', '[4*]CCCC[4*]', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1Cl', ['5', '16']]] |
COc1ncccc1CNC(=O)Nc1ccccc1Cl | {
"ESOL (logS)": -6.209914600000001,
"LogP": 3.0653000000000006,
"Molecular Weight": 291.73800000000006,
"QED": 0.9097914057464161
} | C14H14ClN3O2 | ['[3*]OC', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']]] |
COCCOC1=C(N2CC2)C(=O)C(OCCOC)=C(N2CC2)C1=O | {
"ESOL (logS)": -8.50655,
"LogP": -0.4813999999999983,
"Molecular Weight": 338.36000000000007,
"QED": 0.30026813114676226
} | C16H22N2O6 | ['[3*]OC', '[4*]CC[4*]', '[3*]OC1=C(N2CC2)C(=O)C(O[3*])=C(N2CC2)C1=O', '[4*]CC[4*]', '[3*]OC'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC1=C(N2CC2)C(=O)C(O[3*])=C(N2CC2)C1=O', '[4*]CC[4*]', ['3', '4']], ['[3*]OC1=C(N2CC2)C(=O)C(O[3*])=C(N2CC2)C1=O', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']]] |
C=C(C)c1cccc2c1CCN1C(=O)CN=C(n3cnc([C@@H](C)OC)c3)C=C21 | {
"ESOL (logS)": -6.149100000000002,
"LogP": 3.3096000000000023,
"Molecular Weight": 376.46000000000004,
"QED": 0.8257262992878331
} | C22H24N4O2 | ['[14*]c1cn(C2=NCC(=O)N3CCc4c(C(=C)C)cccc4C3=C2)cn1', '[4*][C@@H]([8*])C', '[3*]OC'] | [['[3*]OC', '[4*][C@@H]([8*])C', ['3', '4']], ['[4*][C@@H]([8*])C', '[14*]c1cn(C2=NCC(=O)N3CCc4c(C(=C)C)cccc4C3=C2)cn1', ['8', '14']]] |
Cc1noc(C)c1C(C)C(=O)Nc1ccccc1N(C)C | {
"ESOL (logS)": -6.204423800000002,
"LogP": 3.0996400000000017,
"Molecular Weight": 287.36300000000006,
"QED": 0.9384177493719363
} | C16H21N3O2 | ['[16*]c1c(C)noc1C', '[1*]C(=O)C([8*])C', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N(C)C'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N(C)C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C([8*])C', '[16*]c1c(C)noc1C', ['8', '16']]] |
COc1ccccc1-c1ccc(S(=O)(=O)NCCCCCO)cc1 | {
"ESOL (logS)": -10.036555400000001,
"LogP": 2.8031000000000015,
"Molecular Weight": 349.45200000000017,
"QED": 0.6827324283859662
} | C18H23NO4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]CCCCCO'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCCCCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[16*]c1ccccc1[16*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['16', '16']]] |
Cl.Nc1ccc(N2CCN(CC(O)COc3ccc(F)cc3C(=O)CCc3ccccc3)CC2)cc1 | {
"ESOL (logS)": -12.549527200000004,
"LogP": 4.207100000000004,
"Molecular Weight": 514.0410000000003,
"QED": 0.31222452684096813
} | C28H33ClFN3O3 | ['Cl', '[16*]c1ccc(N)cc1', '[5*]N1CCN([5*])CC1', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', '[6*]C(=O)CC[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(N)cc1', ['5', '16']], ['[6*]C(=O)CC[8*]', '[16*]c1ccc(F)cc1[16*]', ['6', '16']], ['[6*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(OCCc2[nH]nc(N)c2-c2ccccn2)cc1 | {
"ESOL (logS)": -6.8488262,
"LogP": 2.9838200000000006,
"Molecular Weight": 294.358,
"QED": 0.758111527481866
} | C17H18N4O | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1[nH]nc(N)c1[16*]', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CC[8*]', '[14*]c1[nH]nc(N)c1[16*]', ['8', '14']], ['[14*]c1ccccn1', '[14*]c1[nH]nc(N)c1[16*]', ['14', '16']]] |
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