smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Nc1n[nH]c(N2CCC(N3CCCC(c4ccc(Cl)cc4)C3)CC2)n1 | {
"ESOL (logS)": -5.6554176,
"LogP": 2.888700000000001,
"Molecular Weight": 360.8930000000001,
"QED": 0.8799149228178911
} | C18H25ClN6 | ['[14*]c1nc(N)n[nH]1', '[5*]N1CCC([15*])CC1', '[5*]N1CCCC([15*])C1', '[16*]c1ccc(Cl)cc1'] | [['[5*]N1CCC([15*])CC1', '[14*]c1nc(N)n[nH]1', ['5', '14']], ['[5*]N1CCCC([15*])C1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[5*]N1CCCC([15*])C1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
O=C(Nc1nc(-c2ccco2)cs1)c1cccc(F)c1 | {
"ESOL (logS)": -5.9080136,
"LogP": 3.794500000000001,
"Molecular Weight": 288.303,
"QED": 0.7972957761627437
} | C14H9FN2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[14*]c1ccco1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[14*]c1csc([14*])n1', '[14*]c1ccco1', ['14', '14']]] |
OC(C(O)n1nnc2ccccc21)n1nnc2ccccc21 | {
"ESOL (logS)": -3.777538,
"LogP": 0.858,
"Molecular Weight": 296.2900000000001,
"QED": 0.5810885138287625
} | C14H12N6O2 | ['[8*]C(O)C([8*])O', '[9*]n1nnc2ccccc21', '[9*]n1nnc2ccccc21'] | [['[8*]C(O)C([8*])O', '[9*]n1nnc2ccccc21', ['8', '9']], ['[8*]C(O)C([8*])O', '[9*]n1nnc2ccccc21', ['8', '9']]] |
C=CCNC(=O)CN1CCN(C(=O)Nc2ccc(OCC)cc2)CC1 | {
"ESOL (logS)": -7.7401822000000005,
"LogP": 1.5369999999999995,
"Molecular Weight": 346.43100000000015,
"QED": 0.7346622974421188
} | C18H26N4O3 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[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']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5... |
N#CCOc1cc(F)ccc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12 | {
"ESOL (logS)": -9.129347600000003,
"LogP": 4.200580000000002,
"Molecular Weight": 440.4810000000001,
"QED": 0.48175591247949057
} | C20H13FN4O3S2 | ['[4*]CC#N', '[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', '[12*]S(=O)(=O)c1ccc2c([14*])nccc2c1', '[5*]N[5*]', '[14*]c1nccs1'] | [['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c([14*])nccc2c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[12*]S(=O)(=O)c1ccc2c([14*])nccc2c1', '[16*]c1ccc(F)cc1[16*]', ['14', '16']]] |
COc1c(C)cnc(CNC(=O)c2cc(C(N)=O)cs2)c1C | {
"ESOL (logS)": -6.1905804,
"LogP": 1.79744,
"Molecular Weight": 319.386,
"QED": 0.8783028622567911
} | C15H17N3O3S | ['[3*]OC', '[14*]c1ncc(C)c([16*])c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cs1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncc(C)c([16*])c1C', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncc(C)c([16*])c1C', ['8', '14']]] |
CC(C)Oc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(C(=N)N(C)C)cc1 | {
"ESOL (logS)": -11.188677700000003,
"LogP": 5.567170000000005,
"Molecular Weight": 514.4130000000002,
"QED": 0.2824813644948755
} | C25H25Cl2N5O3 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1cc(Cl)cc([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C(=N)N(C)C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Cl)cc([16*])c1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(Cl)cc([16*])c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[... |
COCc1cc(NC(=O)NCc2ccc(Cl)c(C)c2)ncn1 | {
"ESOL (logS)": -6.963943600000001,
"LogP": 2.9065200000000013,
"Molecular Weight": 320.78000000000003,
"QED": 0.8877970797967495
} | C15H17ClN4O2 | ['[3*]OC', '[4*]C[8*]', '[14*]c1cc([14*])ncn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)c(C)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])ncn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c(C)c1', ['8', '16']]... |
Cl.O=C(Nc1ccccc1)OCCN1CC[C@H]2[C@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1 | {
"ESOL (logS)": -9.968251400000003,
"LogP": 5.944900000000005,
"Molecular Weight": 485.96200000000016,
"QED": 0.48513776007458476
} | C26H26ClF2N3O2 | ['Cl', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CC[C@H]2[C@H](C1)c1cc(F)ccc1N2[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CC[C@H]2[C@H](C1)c1cc(F)ccc1N2[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N1CC[C@H]2[C@H](C1)c1cc(F)ccc1N2[5*]', '[16*]c1ccc(F)cc1', ['5', '1... |
CCCc1nc(CNC(=O)C2CC3C=CC2C3)cs1 | {
"ESOL (logS)": -6.831831000000001,
"LogP": 2.9240000000000013,
"Molecular Weight": 276.405,
"QED": 0.8401979203855086
} | C15H20N2OS | ['[8*]CCC', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC2C=CC1C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC2C=CC1C2', ['6', '15']], ['[8*]CCC', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
CCn1ncc(N2CCN(c3ccccc3F)CC2)c(Cl)c1=O | {
"ESOL (logS)": -5.3189966,
"LogP": 2.3823000000000008,
"Molecular Weight": 336.79800000000006,
"QED": 0.8627152702922056
} | C16H18ClFN4O | ['[8*]CC', '[9*]n1ncc([16*])c(Cl)c1=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F'] | [['[5*]N1CCN([5*])CC1', '[9*]n1ncc([16*])c(Cl)c1=O', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']], ['[8*]CC', '[9*]n1ncc([16*])c(Cl)c1=O', ['8', '9']]] |
CC(C)C(C#N)N1CCN(c2ncnc3ccsc23)CC1 | {
"ESOL (logS)": -5.020530200000001,
"LogP": 2.3614800000000002,
"Molecular Weight": 301.41900000000015,
"QED": 0.870847529506358
} | C15H19N5S | ['[4*]C(C#N)C(C)C', '[5*]N1CCN([5*])CC1', '[14*]c1ncnc2ccsc12'] | [['[4*]C(C#N)C(C)C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncnc2ccsc12', ['5', '14']]] |
NC(=O)C(NC1CCC(c2c[nH]c3ncccc23)CC1)C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1 | {
"ESOL (logS)": -10.676729400000003,
"LogP": 4.401900000000003,
"Molecular Weight": 539.6020000000002,
"QED": 0.30584233064350513
} | C29H32F3N5O2 | ['[4*]C([8*])C(N)=O', '[5*]N[5*]', '[15*]C1CCC([15*])CC1', '[16*]c1c[nH]c2ncccc12', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C=[7*]', '[7*]=Cc1cc(F)c(F)c(F)c1'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C([8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1cc(F)c(F)c(F)c1', ['7', '7']], ['[4*]C([8*])C(N)=O', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[15*]C1CCC([15*])CC1', '[16*]c1c[nH]c2nccc... |
Cc1nc2scc(C)n2c(=O)c1NC(=O)C(C)(C)C | {
"ESOL (logS)": -3.4012502000000007,
"LogP": 2.3574400000000004,
"Molecular Weight": 279.365,
"QED": 0.8712440656133802
} | C13H17N3O2S | ['[16*]c1c(C)nc2scc(C)n2c1=O', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)nc2scc(C)n2c1=O', ['5', '16']]] |
CN1CCN(c2ccnc(Nc3ccc(OCCCC4CCCCC4)cc3)n2)CC1 | {
"ESOL (logS)": -10.805502600000004,
"LogP": 4.711300000000004,
"Molecular Weight": 409.5780000000003,
"QED": 0.6373542945564755
} | C24H35N5O | ['[5*]N1CCN(C)CC1', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCC[8*]', '[15*]C1CCCCC1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN(C)CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CCC[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
O/N=c1\cc(-c2cc3cccn3cn2)oc2ccc(OCCN3CCCC3)cc12 | {
"ESOL (logS)": -7.645306600000003,
"LogP": 3.5120000000000022,
"Molecular Weight": 390.4430000000003,
"QED": 0.4168842274752095
} | C22H22N4O3 | ['[14*]c1c/c(=N\\O)c2cc([16*])ccc2o1', '[14*]c1cc2cccn2cn1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1c/c(=N\\O)c2cc([16*])ccc2o1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[14*]c1c/c(=N\\O)c2cc([16*])ccc2o1', '[14*]c1cc2cccn2cn1', ['14', '14']]] |
COc1ccc(N(C(=O)COc2ccccc2)C2C=CS(=O)(=O)C2)c(OC)c1 | {
"ESOL (logS)": -8.654122200000002,
"LogP": 2.4265000000000008,
"Molecular Weight": 403.4560000000002,
"QED": 0.7062474834923209
} | C20H21NO6S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[15*]C1C=CS(=O)(=O)C1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], [... |
CN(Cc1ccccc1)C(=O)c1nc(-c2ccncc2)no1 | {
"ESOL (logS)": -5.8091408,
"LogP": 2.4038000000000004,
"Molecular Weight": 294.31399999999996,
"QED": 0.7385254646745335
} | C16H14N4O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[14*]c1noc([14*])n1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
COc1ccc(C(=O)Nc2cccc(C(CCN(C)C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1F | {
"ESOL (logS)": -12.449945400000002,
"LogP": 4.233600000000002,
"Molecular Weight": 516.5770000000002,
"QED": 0.2882412310068538
} | C28H29FN6O3 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]CCC([4*])[8*]', '[5*]N(C)C', '[5*]N[5*]', '[14*]c1ncnc2c([16*])cccc12', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]CCC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2c([16*])cccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O',... |
CC(C)(C)n1ncc(OCc2nnc(-c3cc(F)c(F)c(F)c3F)o2)c(Cl)c1=O | {
"ESOL (logS)": -7.438491200000002,
"LogP": 3.837100000000002,
"Molecular Weight": 432.76100000000014,
"QED": 0.35375016153253447
} | C17H13ClF4N4O3 | ['[8*]C(C)(C)C', '[9*]n1ncc([16*])c(Cl)c1=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[16*]c1cc(F)c(F)c(F)c1F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1ncc([16*])c(Cl)c1=O', ['3', '16']], ['[8*]C(C)(C)C', '[9*]n1ncc([16*])c(Cl)c1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1cc(F)c(F)c(F)c1F', ['14', '16']]] |
C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2ccccc2)s1 | {
"ESOL (logS)": -7.375324600000001,
"LogP": 2.699180000000001,
"Molecular Weight": 331.42600000000004,
"QED": 0.4760998267720558
} | C14H13N5OS2 | ['[7*]=C(C)N', '[4*]CC(=O)C(=[7*])C#N', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[4*]CC(=O)C(=[7*])C#N', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[7*]=C(C)N', '[4*]CC(=O)C(=[7*])C#N', ['7', '7']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
COc1ccc(CN(C(=O)c2ccco2)c2nccs2)c(OC)c1 | {
"ESOL (logS)": -8.287419400000001,
"LogP": 3.6003000000000025,
"Molecular Weight": 344.3920000000001,
"QED": 0.6834722459904301
} | C17H16N2O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[14*]c1nccs1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[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*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]',... |
CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(OC(F)(F)F)c4)n3)nc2)CC1 | {
"ESOL (logS)": -9.532780800000003,
"LogP": 4.662600000000003,
"Molecular Weight": 479.8940000000002,
"QED": 0.5282100843504298
} | C21H21ClF3N7O | ['[5*]N1CCN(C)CC1', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N1CCN(C)CC1', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5... |
COC(=O)CC(c1ccc(F)cc1)n1c(C)ccc1C | {
"ESOL (logS)": -6.448822800000002,
"LogP": 3.3965400000000026,
"Molecular Weight": 275.32300000000004,
"QED": 0.8007873331031977
} | C16H18FNO2 | ['[3*]OC', '[1*]C(=O)CC([8*])[8*]', '[16*]c1ccc(F)cc1', '[9*]n1c(C)ccc1C'] | [['[1*]C(=O)CC([8*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC([8*])[8*]', '[9*]n1c(C)ccc1C', ['8', '9']], ['[1*]C(=O)CC([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCCc1ccc2sc(C)nc2c1)C(=O)NO)C(C)(C)C | {
"ESOL (logS)": -12.270870400000003,
"LogP": 2.9770200000000013,
"Molecular Weight": 506.6690000000002,
"QED": 0.27388413682642376
} | C25H38N4O5S | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H](CC(C)C)[C@H]([4*])C(=O)NO', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccc2sc(C)nc2c1'] | [['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]NC', ['1', '5']], ['[1*]C(=O)[C@H](CC(C)C)[C@H]([4*])C(=O)NO', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@H](CC(C)C)[C@H]([4*])C(=O)NO', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16... |
Cc1nc2nc(N)nn2c(C)c1CC(=O)Nc1ccc(N(C)C)nc1 | {
"ESOL (logS)": -4.858714399999999,
"LogP": 0.9655399999999992,
"Molecular Weight": 340.3910000000001,
"QED": 0.726880849565831
} | C16H20N8O | ['[16*]c1c(C)nc2nc(N)nn2c1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nc2nc(N)nn2c1C', ['8', '16']]] |
NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1 | {
"ESOL (logS)": -7.823777000000001,
"LogP": 1.7753999999999994,
"Molecular Weight": 497.62500000000034,
"QED": 0.5296301037868967
} | C24H31N7O3S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1ncnc2c1nc1n2CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncnc2c1nc1n2CCCCC1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
O=C(NC1CCN(c2nc(C3CC3)no2)CC1)C1CCC1 | {
"ESOL (logS)": -5.3584984,
"LogP": 1.8320999999999992,
"Molecular Weight": 290.3670000000001,
"QED": 0.915723025314551
} | C15H22N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[14*]c1noc([14*])n1', '[15*]C1CC1', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1noc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
O=C(Cn1cnc2ncccc2c1=O)NCc1ccccc1Cl | {
"ESOL (logS)": -5.5519248,
"LogP": 1.7612999999999996,
"Molecular Weight": 328.759,
"QED": 0.7914205189400351
} | C16H13ClN4O2 | ['[1*]C(=O)C[8*]', '[9*]n1cnc2ncccc2c1=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ncccc2c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CC(C)Cn1c(=O)c2c3c(cnc2n(CC(C)C)c1=O)C(=O)C1=C(C3=O)C2CCC1CC2 | {
"ESOL (logS)": -7.158702800000004,
"LogP": 3.365800000000002,
"Molecular Weight": 435.52400000000034,
"QED": 0.7343952957555757
} | C25H29N3O4 | ['[8*]CC(C)C', '[9*]n1c(=O)c2c3c(cnc2n([9*])c1=O)C(=O)C1=C(C3=O)C2CCC1CC2', '[8*]CC(C)C'] | [['[8*]CC(C)C', '[9*]n1c(=O)c2c3c(cnc2n([9*])c1=O)C(=O)C1=C(C3=O)C2CCC1CC2', ['8', '9']], ['[8*]CC(C)C', '[9*]n1c(=O)c2c3c(cnc2n([9*])c1=O)C(=O)C1=C(C3=O)C2CCC1CC2', ['8', '9']]] |
CC(Sc1nnnn1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 | {
"ESOL (logS)": -4.9883012,
"LogP": -0.023199999999999332,
"Molecular Weight": 342.40600000000006,
"QED": 0.7292641328411802
} | C11H14N6O3S2 | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nnnn1C', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnnn1C', ['11', '14']]] |
O=C(CCn1cncn1)N1CCCc2cc(F)ccc21 | {
"ESOL (logS)": -4.6222748,
"LogP": 1.7867000000000002,
"Molecular Weight": 274.299,
"QED": 0.8570421567650156
} | C14H15FN4O | ['[1*]C(=O)CC[8*]', '[9*]n1cncn1', '[5*]N1CCCc2cc(F)ccc21'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCc2cc(F)ccc21', ['1', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1cncn1', ['8', '9']]] |
CCOC(=O)CNC(=O)c1nc(-c2cccs2)no1 | {
"ESOL (logS)": -5.443346600000001,
"LogP": 1.0910000000000002,
"Molecular Weight": 281.293,
"QED": 0.8243570798336074
} | C11H11N3O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc([14*])n1', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
Cc1cc(O)cc(C2CCCN2C(=O)c2ccn(C)n2)n1 | {
"ESOL (logS)": -3.8373215999999997,
"LogP": 1.8064199999999995,
"Molecular Weight": 286.335,
"QED": 0.9135820634710325
} | C15H18N4O2 | ['[14*]c1cc(O)cc(C)n1', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1ccn(C)n1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccn(C)n1', ['6', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1cc(O)cc(C)n1', ['13', '14']]] |
Cc1cc(CNC(=O)c2nnn(-c3ccccc3Cl)c2C)c(C)o1 | {
"ESOL (logS)": -6.664217200000002,
"LogP": 3.368960000000002,
"Molecular Weight": 344.80200000000013,
"QED": 0.7871580863625572
} | C17H17ClN4O2 | ['[16*]c1cc(C)oc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nnc([14*])c1C', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1cc(C)oc1C', ['8', '16']], ['[9*]n1nnc([14*])c1C', '[16*]c1ccccc1Cl', ['9', '16']]] |
c1ccc(-n2cccn2)c(CN2CCOC3(CCCC3)C2)c1 | {
"ESOL (logS)": -5.540791400000001,
"LogP": 3.0173000000000014,
"Molecular Weight": 297.402,
"QED": 0.8721772503590526
} | C18H23N3O | ['[16*]c1ccccc1[16*]', '[9*]n1cccn1', '[4*]C[8*]', '[5*]N1CCOC2(CCCC2)C1'] | [['[4*]C[8*]', '[5*]N1CCOC2(CCCC2)C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N2CCCCC2)CC1)C(C)=O | {
"ESOL (logS)": -13.636245000000006,
"LogP": 4.202800000000003,
"Molecular Weight": 559.7550000000003,
"QED": 0.36814770978751044
} | C33H45N5O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[5*]N1CCCCC1', '[1*]C(C)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5... |
Cc1c(Cl)cc(C(=O)N2CCC[NH+]([C@H]3COC[C@@H]3O)CC2)cc1Cl | {
"ESOL (logS)": -3.8097471999999994,
"LogP": 0.7923199999999998,
"Molecular Weight": 374.288,
"QED": 0.8052152266242681
} | C17H23Cl2N2O3+ | ['[16*]c1cc(Cl)c(C)c(Cl)c1', '[1*]C([6*])=O', '[5*]N1CCC[NH+]([5*])CC1', '[15*][C@H]1COC[C@@H]1O'] | [['[1*]C([6*])=O', '[5*]N1CCC[NH+]([5*])CC1', ['1', '5']], ['[5*]N1CCC[NH+]([5*])CC1', '[15*][C@H]1COC[C@@H]1O', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)c(C)c(Cl)c1', ['6', '16']]] |
COCCNC(=O)C1COC(=O)N1Cc1nccs1 | {
"ESOL (logS)": -5.729709999999999,
"LogP": 0.22650000000000015,
"Molecular Weight": 285.32499999999993,
"QED": 0.756580702371985
} | C11H15N3O4S | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C(=O)OCC1[13*]', '[8*]C[8*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C(=O)OCC1[13*]', ['6', '13']], ['[8*]C[8*]', '[10*]N1C(=O)OCC1[13*]', ['8', '10']], ['[8*]C[8*]', '[14*]c1nccs1', ['8', '14']]] |
Cc1cc(C)n2nc(C(=O)N(C)C(C)c3ccco3)nc2n1 | {
"ESOL (logS)": -4.885295,
"LogP": 2.1673400000000003,
"Molecular Weight": 299.33400000000006,
"QED": 0.7404586748132136
} | C15H17N5O2 | ['[14*]c1nc2nc(C)cc(C)n2n1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C([8*])C', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2nc(C)cc(C)n2n1', ['6', '14']], ['[4*]C([8*])C', '[14*]c1ccco1', ['8', '14']]] |
c1c[nH]c(C2NCCc3c2[nH]c2ccccc32)c1 | {
"ESOL (logS)": -3.5078902000000003,
"LogP": 2.7311000000000005,
"Molecular Weight": 237.306,
"QED": 0.5983495959811269
} | C15H15N3 | ['c1c[nH]c(C2NCCc3c2[nH]c2ccccc32)c1'] | [] |
Cc1c(C)c2c(OCC(=O)NCc3ccco3)cc3c(c2oc1=O)CCC(C)(C)O3 | {
"ESOL (logS)": -8.024048000000004,
"LogP": 3.8016400000000026,
"Molecular Weight": 411.4540000000003,
"QED": 0.6423898226071103
} | C23H25NO6 | ['[16*]c1cc2c(c3oc(=O)c(C)c(C)c13)CCC(C)(C)O2', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2c(c3oc(=O)c(C)c(C)c13)CCC(C)(C)O2', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | {
"ESOL (logS)": -14.962443200000006,
"LogP": 2.8068000000000133,
"Molecular Weight": 1011.3159999999997,
"QED": 0.20200706732237625
} | C53H86N8O11 | ['[8*][C@@H](C)CC', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N(C)C(=O)[C@H]([13*])NC(=O)[C@H]([13*])N(C)C(=O)[C@@H]([13*])OC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])NC1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C(C)C', '[8*][C@@H](C)CC', '[8*]C(C)(C)O', '[8*]CC(C)C', '[8*]C(C)C'] | [['[8*][C@@H](C)CC', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N(C)C(=O)[C@H]([13*])NC(=O)[C@H]([13*])N(C)C(=O)[C@@H]([13*])OC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N(C)C(=O)[C@H]([13*])NC(=O)[C@H]([13*... |
Cc1cc(C)cc(OCCOC(=O)c2ccc(S(N)(=O)=O)cc2)c1 | {
"ESOL (logS)": -7.4279128000000005,
"LogP": 2.1866400000000006,
"Molecular Weight": 349.4080000000001,
"QED": 0.6369070624393665
} | C17H19NO5S | ['[16*]c1cc(C)cc(C)c1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(S(N)(=O)=O)cc1', ['6', '16']]] |
COc1c(O)ccc2c1C(c1ccccn1)NCC2 | {
"ESOL (logS)": -3.792558,
"LogP": 2.0308999999999995,
"Molecular Weight": 256.305,
"QED": 0.8629469730109717
} | C15H16N2O2 | ['[3*]OC', '[16*]c1c(O)ccc2c1C(c1ccccn1)NCC2'] | [['[3*]OC', '[16*]c1c(O)ccc2c1C(c1ccccn1)NCC2', ['3', '16']]] |
CSc1ncnc2c1ncn2C1OC(CO)C(O)OC1O | {
"ESOL (logS)": -2.5783215999999998,
"LogP": -0.9087000000000003,
"Molecular Weight": 314.32300000000004,
"QED": 0.4878146234841683
} | C11H14N4O5S | ['[11*]SC', '[9*]n1cnc2c([14*])ncnc21', '[13*]C1OC([13*])C(O)OC1O', '[8*]CO'] | [['[8*]CO', '[13*]C1OC([13*])C(O)OC1O', ['8', '13']], ['[9*]n1cnc2c([14*])ncnc21', '[13*]C1OC([13*])C(O)OC1O', ['9', '13']], ['[11*]SC', '[9*]n1cnc2c([14*])ncnc21', ['11', '14']]] |
Cc1nc(N2CCCC2)ncc1C(=O)Nc1ccc(F)c(F)c1 | {
"ESOL (logS)": -5.5405310000000005,
"LogP": 2.915720000000001,
"Molecular Weight": 318.32700000000006,
"QED": 0.9451849962026063
} | C16H16F2N4O | ['[14*]c1ncc([16*])c(C)n1', '[5*]N1CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[14*]c1ncc([16*])c(C)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(C)n1', ['6', '16']]] |
Cc1nc(-c2cc(C(=O)N3CCNC(=O)C3)n(C)c2)cs1 | {
"ESOL (logS)": -3.459407599999999,
"LogP": 1.0290199999999994,
"Molecular Weight": 304.37499999999994,
"QED": 0.9008589919580904
} | C14H16N4O2S | ['[14*]c1csc(C)n1', '[14*]c1cc([16*])cn1C', '[1*]C([6*])=O', '[5*]N1CCNC(=O)C1'] | [['[1*]C([6*])=O', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', ['6', '14']], ['[14*]c1csc(C)n1', '[14*]c1cc([16*])cn1C', ['14', '16']]] |
FC1(CCc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | {
"ESOL (logS)": -11.330068800000003,
"LogP": 5.1181000000000045,
"Molecular Weight": 431.5590000000001,
"QED": 0.42135236192280867
} | C26H30FN5 | ['[5*]N1CCC([15*])(F)CC1', '[8*]CC[8*]', '[16*]c1ccccc1', '[4*]CCC[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', '[9*]n1cnnc1'] | [['[4*]CCC[8*]', '[5*]N1CCC([15*])(F)CC1', ['4', '5']], ['[8*]CC[8*]', '[5*]N1CCC([15*])(F)CC1', ['8', '15']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]CCC[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']], ['[9*]n1cnnc1', '[16*]c1ccc2[nH]cc([16*])c2c1', ['9', '16']]] |
CC[n+]1ccc2c(c1)[nH]c1c(Br)cccc12 | {
"ESOL (logS)": -4.362503400000001,
"LogP": 3.391000000000002,
"Molecular Weight": 276.157,
"QED": 0.6572571067041154
} | C13H12BrN2+ | ['CC[n+]1ccc2c(c1)[nH]c1c(Br)cccc12'] | [] |
Cc1ccc(-c2cn3c(nc4cc(N)ccc43)[nH]2)cc1C | {
"ESOL (logS)": -4.282759800000001,
"LogP": 3.6816400000000007,
"Molecular Weight": 276.3430000000001,
"QED": 0.5209205299421285
} | C17H16N4 | ['[16*]c1ccc(C)c(C)c1', '[14*]c1cn2c(nc3cc(N)ccc32)[nH]1'] | [['[14*]c1cn2c(nc3cc(N)ccc32)[nH]1', '[16*]c1ccc(C)c(C)c1', ['14', '16']]] |
CCNCCc1c[nH]c2ccccc12 | {
"ESOL (logS)": -5.2308358,
"LogP": 2.3199000000000005,
"Molecular Weight": 188.274,
"QED": 0.7079860096761963
} | C12H16N2 | ['[4*]CC', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
N#Cc1cccc(NC(=O)c2nccc3c(F)ccc(N)c23)c1 | {
"ESOL (logS)": -4.7635103999999995,
"LogP": 3.0800799999999997,
"Molecular Weight": 306.30000000000007,
"QED": 0.7116235010041242
} | C17H11FN4O | ['[16*]c1cccc(C#N)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nccc2c(F)ccc(N)c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nccc2c(F)ccc(N)c12', ['6', '14']]] |
O=C1CN(C(=O)C2CC2)C(c2ccccc2)c2cc(F)ccc2N1 | {
"ESOL (logS)": -5.089655000000001,
"LogP": 3.1058000000000012,
"Molecular Weight": 324.355,
"QED": 0.9226404776868387
} | C19H17FN2O2 | ['[5*]N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
CN1CCc2c(sc3ncn(CCN4CCN(c5ccccc5-c5ccccc5)CC4)c(=O)c23)C1 | {
"ESOL (logS)": -8.568186400000004,
"LogP": 3.935100000000003,
"Molecular Weight": 485.65700000000027,
"QED": 0.4286056429351601
} | C28H31N5OS | ['[9*]n1cnc2sc3c(c2c1=O)CCN(C)C3', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cnc2sc3c(c2c1=O)CCN(C)C3', ['8', '9']], ['[16*]c1ccccc1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
CCCCOCCNC(=O)c1cccc2cn[nH]c12 | {
"ESOL (logS)": -7.639137,
"LogP": 2.1094,
"Molecular Weight": 261.32500000000005,
"QED": 0.7500638120922539
} | C14H19N3O2 | ['[4*]CCCC', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2cn[nH]c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2cn[nH]c12', ['6', '16']]] |
O=S(=O)(CC1CCCCO1)NCCc1nc2ccccc2s1 | {
"ESOL (logS)": -7.461112999999999,
"LogP": 2.3273,
"Molecular Weight": 340.46999999999997,
"QED": 0.8761857144700657
} | C15H20N2O3S2 | ['[8*]CS([12*])(=O)=O', '[13*]C1CCCCO1', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc2ccccc2s1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CS([12*])(=O)=O', '[13*]C1CCCCO1', ['8', '13']], ['[4*]CC[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
CCCN1CCC(NC2CCC3(CC2)OCCO3)CC1 | {
"ESOL (logS)": -5.5667966,
"LogP": 2.1361,
"Molecular Weight": 282.42799999999994,
"QED": 0.8563580408570126
} | C16H30N2O2 | ['[4*]CCC', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[15*]C1CCC2(CC1)OCCO2'] | [['[4*]CCC', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[5*]N[5*]', '[15*]C1CCC2(CC1)OCCO2', ['5', '15']]] |
CC(C)(C#N)C(=O)Nc1nnc(-c2ccccc2Cl)s1 | {
"ESOL (logS)": -5.674495000000001,
"LogP": 3.3467800000000016,
"Molecular Weight": 306.778,
"QED": 0.9428309183464006
} | C13H11ClN4OS | ['[1*]C(=O)C(C)(C)C#N', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C(C)(C)C#N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[14*]c1nnc([14*])s1', '[16*]c1ccccc1Cl', ['14', '16']]] |
CS(=O)(=O)N1CCCC(C(=O)Nc2cccc3cn[nH]c23)C1 | {
"ESOL (logS)": -4.401808,
"LogP": 1.1729999999999996,
"Molecular Weight": 322.3900000000001,
"QED": 0.8866126125672718
} | C14H18N4O3S | ['[12*]S(C)(=O)=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2cn[nH]c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc2cn[nH]c12', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
CCCCN1C(=O)c2cc(Cl)c(OCCCC(=O)O)cc2C1=O | {
"ESOL (logS)": -9.413816,
"LogP": 2.979700000000001,
"Molecular Weight": 339.77500000000003,
"QED": 0.5811224865690365
} | C16H18ClNO5 | ['[8*]CCCC', '[10*]N1C(=O)c2cc([16*])c(Cl)cc2C1=O', '[3*]O[3*]', '[4*]CCCC(=O)O'] | [['[3*]O[3*]', '[4*]CCCC(=O)O', ['3', '4']], ['[3*]O[3*]', '[10*]N1C(=O)c2cc([16*])c(Cl)cc2C1=O', ['3', '16']], ['[8*]CCCC', '[10*]N1C(=O)c2cc([16*])c(Cl)cc2C1=O', ['8', '10']]] |
CNS(=O)(=O)c1ccc(N2CCC[C@H]2c2cccc(C)n2)c(F)c1 | {
"ESOL (logS)": -6.387065800000001,
"LogP": 2.7787200000000007,
"Molecular Weight": 349.43100000000004,
"QED": 0.9219264654395949
} | C17H20FN3O2S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])c(F)c1', '[5*]N1CCC[C@H]1[13*]', '[14*]c1cccc(C)n1'] | [['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])c(F)c1', ['5', '12']], ['[5*]N1CCC[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N1CCC[C@H]1[13*]', '[14*]c1cccc(C)n1', ['13', '14']]] |
CCOC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC(C(C)(C)C)C3 | {
"ESOL (logS)": -10.082967000000005,
"LogP": 5.312500000000005,
"Molecular Weight": 470.6600000000003,
"QED": 0.27745229965754586
} | C25H30N2O3S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nc2sc3c(c2c1=O)CCC([15*])C3', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1c([14*])nc2sc3c(c2c1=O)CCC([15*])C3', ['8', '9']], ['[8*]C(C)(C)C', '[9*]n1c([14*])nc2sc3c(c2c1=O)CCC([15*])C3', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16'... |
Clc1nc(NC2CC2)c2ncn(C3CCCCO3)c2n1 | {
"ESOL (logS)": -5.153752600000001,
"LogP": 2.7531000000000008,
"Molecular Weight": 293.758,
"QED": 0.8816265059296535
} | C13H16ClN5O | ['[9*]n1cnc2c([14*])nc(Cl)nc21', '[5*]N[5*]', '[15*]C1CC1', '[13*]C1CCCCO1'] | [['[5*]N[5*]', '[9*]n1cnc2c([14*])nc(Cl)nc21', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[9*]n1cnc2c([14*])nc(Cl)nc21', '[13*]C1CCCCO1', ['9', '13']]] |
O=C(NCc1cccc(F)c1)c1nc(-c2ccc3cc[nH]c3c2)no1 | {
"ESOL (logS)": -6.560031200000001,
"LogP": 3.2870000000000017,
"Molecular Weight": 336.326,
"QED": 0.5988691224806361
} | C18H13FN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[14*]c1noc([14*])n1', '[16*]c1ccc2cc[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc2cc[nH]c2c1', ['14', '16']]] |
N=C(N)N1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -4.313495300000001,
"LogP": 1.3858700000000002,
"Molecular Weight": 437.80600000000015,
"QED": 0.2679861769396111
} | C16H19ClF3N5O4 | ['[15*]C1CCN(C(=N)N)CC1', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCN(C(=N)N)CC1', ['5', '15']]] |
COc1cc2[nH]ccc2cc1Oc1cc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)ccc1C(=O)NS(=O)(=O)c1ccc(NC2CCN(C3CCOCC3)CC2)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -21.181821399999997,
"LogP": 9.4903,
"Molecular Weight": 966.6019999999996,
"QED": 0.07125488138829052
} | C51H60ClN7O8S | ['[3*]OC', '[16*]c1cc2cc[nH]c2cc1[16*]', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCN([5*])CC1', '[4*]CC1=C(c2ccc(Cl)cc2)CC(C)(C)CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2cc[nH]c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2cc[nH]c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC1=C(c2ccc(Cl)cc2)CC(C)(C)CC1', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)... |
CCCCC/C=C\C/C=C\CCCCCCCC1=NCCO1 | {
"ESOL (logS)": -15.886155200000005,
"LogP": 6.228600000000006,
"Molecular Weight": 305.506,
"QED": 0.27525119243920465
} | C20H35NO | ['[7*]=CCCCCC', '[7*]=CCC=[7*]', '[7*]=CCCCCCCCC1=NCCO1'] | [['[7*]=CCCCCC', '[7*]=CCC=[7*]', ['7', '7']], ['[7*]=CCC=[7*]', '[7*]=CCCCCCCCC1=NCCO1', ['7', '7']]] |
CCCc1c(OCC(O)COc2cccc(NC(=O)C(=O)OCC(C)(C)C)c2C#N)ccc(C(C)=O)c1O | {
"ESOL (logS)": -12.825085600000005,
"LogP": 3.7654800000000033,
"Molecular Weight": 526.5860000000005,
"QED": 0.22534268837428922
} | C28H34N2O8 | ['[8*]CCC', '[16*]c1ccc([16*])c(O)c1[16*]', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1C#N', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[3*]O[3*]', '[4*]CC(C)(C)C', '[6*]C(C)=O'] | [['[1*]C(=O)C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(O)c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(... |
CN(C)C(=O)c1cccc(OS(=O)(=O)c2ccc3c(c2)CCC3)c1 | {
"ESOL (logS)": -6.343828000000001,
"LogP": 2.644800000000001,
"Molecular Weight": 345.42000000000013,
"QED": 0.7993377822102882
} | C18H19NO4S | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]OS(=O)(=O)c1ccc2c(c1)CCC2'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]OS(=O)(=O)c1ccc2c(c1)CCC2', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CC(=O)OC[C@H]1O[C@@H](n2cc(COc3ccc4c(c3)OC(N)=C(C#N)C4c3ccc(Br)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | {
"ESOL (logS)": -12.745020800000002,
"LogP": 3.0933800000000016,
"Molecular Weight": 754.547,
"QED": 0.23266558824909178
} | C33H32BrN5O11 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)OC(N)=C(C#N)C2c1ccc(Br)cc1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*... |
O=C1CN(c2ccccc2NC(=O)c2ccc(F)c(F)c2)CCN1 | {
"ESOL (logS)": -5.1407754,
"LogP": 2.1532999999999998,
"Molecular Weight": 331.32200000000006,
"QED": 0.9059385897632317
} | C17H15F2N3O2 | ['[5*]N1CCNC(=O)C1', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCNC(=O)C1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']]] |
Cc1ccc(-c2noc(C[S@](=O)Cc3ccccc3C)n2)cc1F | {
"ESOL (logS)": -7.894455400000002,
"LogP": 3.9414400000000027,
"Molecular Weight": 344.41100000000006,
"QED": 0.7033202639665
} | C18H17FN2O2S | ['[16*]c1ccc(C)c(F)c1', '[14*]c1noc([14*])n1', '[8*]CS(=O)C[8*]', '[16*]c1ccccc1C'] | [['[8*]CS(=O)C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CS(=O)C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(C)c(F)c1', ['14', '16']]] |
Cc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCCCC2)cc1 | {
"ESOL (logS)": -6.338391600000002,
"LogP": 4.112440000000003,
"Molecular Weight": 325.41200000000015,
"QED": 0.399168862708777
} | C19H23N3O2 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[14*]c1nc(C)ccc1/C(=N/O)N1CCCCC1'] | [['[3*]O[3*]', '[14*]c1nc(C)ccc1/C(=N/O)N1CCCCC1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']]] |
CC(OC(=O)CCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(N(C)C)cc1 | {
"ESOL (logS)": -8.2854886,
"LogP": 1.7515999999999994,
"Molecular Weight": 444.51300000000015,
"QED": 0.6249773297858934
} | C21H24N4O5S | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]NC1=NS(=O)(=O)c2ccccc21', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]NC1=NS(=O)(=O)c2ccccc21', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | {
"ESOL (logS)": -21.331206799999997,
"LogP": -1.4960000000000033,
"Molecular Weight": 858.0139999999997,
"QED": 0.026481236568338572
} | C43H59N11O8 | ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[4*][C@@H](C[8*])C(N)=O', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']],... |
O=C(NCc1ccco1)C12CCOC1CCN(c1ncc(F)cn1)C2 | {
"ESOL (logS)": -5.4370594,
"LogP": 1.5104999999999995,
"Molecular Weight": 346.36199999999997,
"QED": 0.9038840126633795
} | C17H19FN4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[5*]N1CCC2OCCC2([15*])C1', '[14*]c1ncc(F)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC2OCCC2([15*])C1', '[14*]c1ncc(F)cn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC2OCCC2([15*])C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
Fc1cccnc1N1CCC2(CCCCC2)C1 | {
"ESOL (logS)": -4.030990600000001,
"LogP": 3.381300000000002,
"Molecular Weight": 234.31799999999993,
"QED": 0.7401944403260327
} | C14H19FN2 | ['[14*]c1ncccc1F', '[5*]N1CCC2(CCCCC2)C1'] | [['[5*]N1CCC2(CCCCC2)C1', '[14*]c1ncccc1F', ['5', '14']]] |
COc1cc(CNC(=O)c2cccc(C#N)c2)cc(OC)c1 | {
"ESOL (logS)": -6.625673600000001,
"LogP": 2.5054800000000004,
"Molecular Weight": 296.3260000000001,
"QED": 0.9199028075163261
} | C17H16N2O3 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']]] |
CC1CCCN(c2ncnc(Oc3ccc(F)cc3F)c2N)C1 | {
"ESOL (logS)": -5.770454600000002,
"LogP": 3.3656000000000015,
"Molecular Weight": 320.3430000000001,
"QED": 0.9391750996732171
} | C16H18F2N4O | ['[5*]N1CCCC(C)C1', '[14*]c1ncnc([14*])c1N', '[3*]O[3*]', '[16*]c1ccc(F)cc1F'] | [['[3*]O[3*]', '[14*]c1ncnc([14*])c1N', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1F', ['3', '16']], ['[5*]N1CCCC(C)C1', '[14*]c1ncnc([14*])c1N', ['5', '14']]] |
Cc1ccc(-n2ncc(C(=O)N3CCCC3Cn3cccn3)c2C)cc1 | {
"ESOL (logS)": -6.520492800000001,
"LogP": 2.9904400000000013,
"Molecular Weight": 349.43800000000005,
"QED": 0.7275106354236656
} | C20H23N5O | ['[16*]c1ccc(C)cc1', '[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccc(C)cc1', ['9', '16']]] |
CCOC(=O)CN1C(=O)CNc2cc(F)c(F)cc21 | {
"ESOL (logS)": -4.215889,
"LogP": 1.2863999999999998,
"Molecular Weight": 270.235,
"QED": 0.840697324724038
} | C12H12F2N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CN1C(=O)CNc2cc(F)c(F)cc21'] | [['[1*]C(=O)CN1C(=O)CNc2cc(F)c(F)cc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']]] |
Cc1ccc(Cl)cc1N1CCN(C(=O)CCC(=O)O)CC1 | {
"ESOL (logS)": -5.8247888,
"LogP": 2.1618199999999996,
"Molecular Weight": 310.78100000000006,
"QED": 0.92555662973025
} | C15H19ClN2O3 | ['[16*]c1cc(Cl)ccc1C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CCC(=O)O'] | [['[1*]C(=O)CCC(=O)O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cc(Cl)ccc1C', ['5', '16']]] |
Cc1cc(Br)cc(C(=O)Nc2cnc3ccccc3c2)c1O | {
"ESOL (logS)": -5.8907640000000026,
"LogP": 4.263620000000002,
"Molecular Weight": 357.2070000000001,
"QED": 0.7203188639317154
} | C17H13BrN2O2 | ['[16*]c1cc(Br)cc(C)c1O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cnc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cnc2ccccc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(Br)cc(C)c1O', ['6', '16']]] |
CC(=O)N1CCCC1c1cc(Nc2ncc(C)s2)nc(C)n1 | {
"ESOL (logS)": -5.441463800000001,
"LogP": 2.976940000000001,
"Molecular Weight": 317.41800000000006,
"QED": 0.9420664092777523
} | C15H19N5OS | ['[1*]C(C)=O', '[5*]N1CCCC1[13*]', '[14*]c1cc([14*])nc(C)n1', '[5*]N[5*]', '[14*]c1ncc(C)s1'] | [['[1*]C(C)=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1cc([14*])nc(C)n1', ['13', '14']]] |
Cc1occc1CN(C)C(=O)c1cccc(C(N)=O)c1 | {
"ESOL (logS)": -5.458530400000001,
"LogP": 1.95912,
"Molecular Weight": 272.30400000000003,
"QED": 0.9238436799805543
} | C15H16N2O3 | ['[16*]c1ccoc1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccoc1C', ['8', '16']]] |
Cc1cnnn1Cc1ncn2c1CN(Cc1cccs1)CCC2 | {
"ESOL (logS)": -5.822552600000002,
"LogP": 2.2987200000000003,
"Molecular Weight": 328.44500000000016,
"QED": 0.7373054389996941
} | C16H20N6S | ['[9*]n1nncc1C', '[8*]C[8*]', '[5*]N1CCCn2cnc([14*])c2C1', '[4*]C[8*]', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N1CCCn2cnc([14*])c2C1', ['4', '5']], ['[8*]C[8*]', '[9*]n1nncc1C', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCn2cnc([14*])c2C1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cc1c(C(=O)Nc2ccc(C(C)C)cc2)cnn1-c1ccncc1 | {
"ESOL (logS)": -6.945849800000001,
"LogP": 3.9514200000000024,
"Molecular Weight": 320.396,
"QED": 0.7915239659331638
} | C19H20N4O | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ['9', '16']]] |
CCN1C(=O)C(CC(=O)NC2CCCCCC2)Sc2ncccc21 | {
"ESOL (logS)": -6.601277800000001,
"LogP": 3.137900000000002,
"Molecular Weight": 347.484,
"QED": 0.8501388922517995
} | C18H25N3O2S | ['[13*]C1Sc2ncccc2N(CC)C1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[13*]C1Sc2ncccc2N(CC)C1=O', ['8', '13']]] |
COc1ccc(C)cc1CN(C)S(=O)(=O)N(C)C(C)C | {
"ESOL (logS)": -7.2174934,
"LogP": 2.02042,
"Molecular Weight": 300.42400000000004,
"QED": 0.8073960323269227
} | C14H24N2O3S | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[4*]C[8*]', '[5*]N(C)S(=O)(=O)N([5*])C', '[4*]C(C)C'] | [['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N(C)S(=O)(=O)N([5*])C', ['4', '5']], ['[4*]C(C)C', '[5*]N(C)S(=O)(=O)N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
Cn1cc(C(=O)NCc2nncn2-c2ccccc2)c(C(C)(C)C)n1 | {
"ESOL (logS)": -5.840002,
"LogP": 2.228299999999999,
"Molecular Weight": 338.41500000000013,
"QED": 0.7911792315003039
} | C18H22N6O | ['[14*]c1nn(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cnnc1[14*]', '[16*]c1ccccc1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1nn(C)cc1[16*]', ['8', '14']], ['[9*]n1cnnc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
CC(C)Oc1ncccc1NC(=O)N1CCOC[C@H]1C1CC1 | {
"ESOL (logS)": -5.945588600000001,
"LogP": 2.5115000000000007,
"Molecular Weight": 305.37800000000004,
"QED": 0.9281132915964373
} | C16H23N3O3 | ['[4*]C(C)C', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOC[C@H]1[13*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOC[C@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[5*]N1CCOC[C@H]1[13*]', '[15*]C1CC1', ['13', '15']]] |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N(C)C)[C@H](O)[C@H](C)O1 | {
"ESOL (logS)": -7.022630000000002,
"LogP": 1.6317999999999995,
"Molecular Weight": 555.5800000000004,
"QED": 0.3385026107017431
} | C29H33NO10 | ['[3*]OC', '[3*]O[C@H]1C[C@@]([15*])(O)Cc2c(O)c3c(c(O)c21)C(=O)c1c([16*])cccc1C3=O', '[6*]C(C)=O', '[13*][C@H]1C[C@H]([15*])[C@H](O)[C@H](C)O1', '[5*]N(C)C'] | [['[3*]O[C@H]1C[C@@]([15*])(O)Cc2c(O)c3c(c(O)c21)C(=O)c1c([16*])cccc1C3=O', '[13*][C@H]1C[C@H]([15*])[C@H](O)[C@H](C)O1', ['3', '13']], ['[3*]OC', '[3*]O[C@H]1C[C@@]([15*])(O)Cc2c(O)c3c(c(O)c21)C(=O)c1c([16*])cccc1C3=O', ['3', '16']], ['[5*]N(C)C', '[13*][C@H]1C[C@H]([15*])[C@H](O)[C@H](C)O1', ['5', '15']], ['[6*]C(C)=... |
COc1cc(C)ccc1NC(=O)CCc1ccccn1 | {
"ESOL (logS)": -6.823108000000001,
"LogP": 2.969920000000001,
"Molecular Weight": 270.33199999999994,
"QED": 0.9083686480981997
} | C16H18N2O2 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CCn1cc(NC(=O)c2cc(C)nc(N3CCCCC3)n2)cn1 | {
"ESOL (logS)": -5.7009692,
"LogP": 2.24402,
"Molecular Weight": 314.39300000000003,
"QED": 0.9364113440305228
} | C16H22N6O | ['[8*]CC', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(C)nc([14*])n1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCCC1', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)nc([14*])n1', ['6', '14']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']]] |
O=S(=O)(N1CCOCC1)N1CCCC1Cn1cccn1 | {
"ESOL (logS)": -4.2848158000000005,
"LogP": -0.07549999999999901,
"Molecular Weight": 300.38399999999996,
"QED": 0.7801492917079017
} | C12H20N4O3S | ['[13*]C1CCCN1S(=O)(=O)N1CCOCC1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[13*]C1CCCN1S(=O)(=O)N1CCOCC1', ['8', '13']]] |
C[C@]1(CO)CCC[C@@H]1NC(=O)N[C@@H]1CCc2ccccc21 | {
"ESOL (logS)": -5.1082702,
"LogP": 2.5242000000000004,
"Molecular Weight": 288.391,
"QED": 0.8001179436730425
} | C17H24N2O2 | ['[15*][C@H]1CCC[C@@]1([15*])C', '[8*]CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[C@@H]1CCc2ccccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[C@@H]1CCc2ccccc21', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CCC[C@@]1([15*])C', ['5', '15']], ['[8*]CO', '[15*][C@H]1CCC[C@@]1([15*])C', ['8', '15']]] |
Cc1cccc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)n1 | {
"ESOL (logS)": -6.103165000000002,
"LogP": 3.627220000000002,
"Molecular Weight": 347.42200000000025,
"QED": 0.7851476927712674
} | C20H21N5O | ['[14*]c1cccc(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1nnc2n1CCCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccc(C)n1', ['6', '14']], ['[14*]c1nnc2n1CCCCC2', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Nc1cc(S(=O)(=O)N(CCO)C2CC2)ccc1O | {
"ESOL (logS)": -4.7758952,
"LogP": 0.1197999999999998,
"Molecular Weight": 272.32599999999996,
"QED": 0.5215014470208956
} | C11H16N2O4S | ['[12*]S(=O)(=O)c1ccc(O)c(N)c1', '[5*]N([5*])[5*]', '[4*]CCO', '[15*]C1CC1'] | [['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(O)c(N)c1', ['5', '12']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']]] |
NCCCOc1ccc(CNc2nc3ccc(Oc4ccc(F)cc4)cc3s2)cc1 | {
"ESOL (logS)": -12.105242600000004,
"LogP": 5.567400000000004,
"Molecular Weight": 423.5130000000001,
"QED": 0.3446555530668767
} | C23H22FN3O2S | ['[4*]CCCN', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CCCN', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2s1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(... |
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