smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cn1cc(C2CCN(C(=O)C3COc4ccc(F)cc4C3)CC2)cn1 | {
"ESOL (logS)": -4.770487400000002,
"LogP": 2.5165000000000006,
"Molecular Weight": 343.40200000000016,
"QED": 0.8417737586380357
} | C19H22FN3O2 | ['[16*]c1cnn(C)c1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1', ['6', '15']], ['[5*]N1CCC([15*])CC1', '[16*]c1cnn(C)c1', ['15', '16']]] |
CC(C)OC(=O)c1cccc(S(=O)(=O)N2CCCCC2C)c1 | {
"ESOL (logS)": -6.327053000000001,
"LogP": 2.8149000000000015,
"Molecular Weight": 325.4300000000001,
"QED": 0.7986210621819589
} | C16H23NO4S | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCCCC1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[5*]N1CCCCC1C', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
C=CCCC1NCCc2cc(OC)c(OC)c(Cl)c21 | {
"ESOL (logS)": -7.234480600000001,
"LogP": 3.510200000000002,
"Molecular Weight": 281.78299999999996,
"QED": 0.8380219705572639
} | C15H20ClNO2 | ['[16*]c1cc2c(c(Cl)c1[16*])C(CCC=C)NCC2', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2c(c(Cl)c1[16*])C(CCC=C)NCC2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(c(Cl)c1[16*])C(CCC=C)NCC2', ['3', '16']]] |
Cc1nc(C(=O)Nc2ccc(Cl)cc2)nn1-c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -6.691554000000001,
"LogP": 3.3896200000000007,
"Molecular Weight": 357.75700000000006,
"QED": 0.569061903118709
} | C16H12ClN5O3 | ['[9*]n1nc([14*])nc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])nc1C', ['6', '14']], ['[9*]n1nc([14*])nc1C', '[16*]c1ccc([N+](=O)[O-])cc1', ['9', '16']]] |
Cc1ccc(OCCc2nnc(NC(=O)C(C)C)s2)cc1 | {
"ESOL (logS)": -7.706886200000001,
"LogP": 3.062520000000002,
"Molecular Weight": 305.403,
"QED": 0.8905719316891583
} | C15H19N3O2S | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[4*]CC[8*]', '[14*]c1nnc([14*])s1', ['8', '14']]] |
COc1ncc(-c2ccc3nccc(-c4ccc(CN(C)C)cc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -12.425900200000005,
"LogP": 5.973900000000005,
"Molecular Weight": 542.6360000000002,
"QED": 0.2599713428668785
} | C30H27FN4O3S | ['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', '[16*]c1ccc2nccc([16*])c2c1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncc([16*])cc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1ncc([16*])cc1[16*]', '[16*]c1ccc2nccc([16*])c2c1',... |
COc1cc(/C=C/C(=O)NC(CC(C)C)NC(=S)Nc2cccnc2)cc(OC)c1OC | {
"ESOL (logS)": -11.754448800000002,
"LogP": 3.595600000000002,
"Molecular Weight": 458.5840000000002,
"QED": 0.28254347446629424
} | C23H30N4O4S | ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]C([4*])CC(C)C', '[5*]NC(=S)N[5*]', '[16*]c1cccnc1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([4*])CC(C)C', '[5*]NC(=S)... |
NC(=O)c1ccc(NC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)cc1 | {
"ESOL (logS)": -7.566656800000001,
"LogP": 2.5657000000000005,
"Molecular Weight": 484.5590000000002,
"QED": 0.4778741340543218
} | C22H20N4O5S2 | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[5*]N1CCCc2ccc([16*])cc21', '[12*]S(=O)(=O)c1cccs1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCc2ccc([16*])cc21', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCCc2ccc([16*])cc21', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6'... |
CN1CC=C(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1 | {
"ESOL (logS)": -6.326815800000001,
"LogP": 3.9853000000000014,
"Molecular Weight": 336.4640000000001,
"QED": 0.5612073613607369
} | C19H20N4S | ['CN1CC=C(c2c[nH]c3ccc(/N=C(\\N)c4cccs4)cc23)CC1'] | [] |
Cc1csc(NC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)n1 | {
"ESOL (logS)": -5.900023600000001,
"LogP": 3.3341200000000013,
"Molecular Weight": 344.44000000000005,
"QED": 0.8966853352425215
} | C17H20N4O2S | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
C=CCNS(=O)(=O)c1ccc(Cl)c(OCCC)c1 | {
"ESOL (logS)": -8.1863138,
"LogP": 2.5931000000000006,
"Molecular Weight": 289.78400000000005,
"QED": 0.7851104899407202
} | C12H16ClNO3S | ['[4*]CC=C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[3*]O[3*]', '[4*]CCC'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['3', '16']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']]] |
CCCn1nccc1NC(=O)CCc1cc(F)ccc1F | {
"ESOL (logS)": -7.8144034,
"LogP": 3.1426000000000016,
"Molecular Weight": 293.31699999999995,
"QED": 0.8890744984962113
} | C15H17F2N3O | ['[8*]CCC', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1cc(F)ccc1F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]CCC', '[9*]n1nccc1[14*]', ['8', '9']], ['[1*]C(=O)CC[8*]', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1C | {
"ESOL (logS)": -10.782514600000004,
"LogP": 5.153840000000005,
"Molecular Weight": 458.9670000000002,
"QED": 0.530592541301633
} | C23H23ClN2O4S | ['[16*]c1ccc(C)c(C)c1', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[3*]O[3*]', '[16*]c1ccccc1', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[5*]N[5*]', ... |
N#CCCc1ccc2cc(Cl)c(Cl)cc2n1 | {
"ESOL (logS)": -5.2635206000000005,
"LogP": 3.9977800000000014,
"Molecular Weight": 251.11599999999999,
"QED": 0.8083169837404949
} | C12H8Cl2N2 | ['[8*]CCC#N', '[14*]c1ccc2cc(Cl)c(Cl)cc2n1'] | [['[8*]CCC#N', '[14*]c1ccc2cc(Cl)c(Cl)cc2n1', ['8', '14']]] |
CCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1c[nH]c2ccccc12 | {
"ESOL (logS)": -4.0590984,
"LogP": 0.8458000000000008,
"Molecular Weight": 300.362,
"QED": 0.784386724486496
} | C16H20N4O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1C[C@@H](N)C[C@H]1[13*]', '[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@@H](N)C[C@H]1[13*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@@H](N)C[C@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12', ['6', '16']]] |
COc1cc(C(=O)NCc2ccc(C#N)cc2)ccc1-c1cn[nH]c1 | {
"ESOL (logS)": -7.023448000000001,
"LogP": 2.8869800000000003,
"Molecular Weight": 332.36300000000006,
"QED": 0.7514184226358649
} | C19H16N4O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1', '[16*]c1cn[nH]c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1cn[nH]c1', ['16', '16']]] |
Cc1cc(C)n(CC(=O)N2CC3CC=CCC3C2)c(=O)n1 | {
"ESOL (logS)": -3.6470368,
"LogP": 1.28474,
"Molecular Weight": 287.363,
"QED": 0.7701128022277453
} | C16H21N3O2 | ['[9*]n1c(C)cc(C)nc1=O', '[1*]C(=O)C[8*]', '[5*]N1CC2CC=CCC2C1'] | [['[1*]C(=O)C[8*]', '[5*]N1CC2CC=CCC2C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)cc(C)nc1=O', ['8', '9']]] |
Cc1nn(C(C)C(=O)c2ccc(F)cc2)c(C)c1Br | {
"ESOL (logS)": -6.300749400000001,
"LogP": 3.8454400000000026,
"Molecular Weight": 325.181,
"QED": 0.8037192306018535
} | C14H14BrFN2O | ['[9*]n1nc(C)c(Br)c1C', '[6*]C(=O)C([8*])C', '[16*]c1ccc(F)cc1'] | [['[6*]C(=O)C([8*])C', '[16*]c1ccc(F)cc1', ['6', '16']], ['[6*]C(=O)C([8*])C', '[9*]n1nc(C)c(Br)c1C', ['8', '9']]] |
CCCNc1snnc1CN1CCOC2CCCC21 | {
"ESOL (logS)": -6.1603396,
"LogP": 2.1132999999999997,
"Molecular Weight": 282.41299999999995,
"QED": 0.8961749928535353
} | C13H22N4OS | ['[4*]CCC', '[5*]N[5*]', '[14*]c1nnsc1[14*]', '[4*]C[8*]', '[5*]N1CCOC2CCCC21'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOC2CCCC21', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnsc1[14*]', ['5', '14']], ['[4*]C[8*]', '[14*]c1nnsc1[14*]', ['8', '14']]] |
CCCCCCCC(O)C(C)(C)C(=O)NCc1cc(CCCCC[C@]2(O)C(C)(C)C(=O)N[C@@]2(CO)C(=O)OC)no1 | {
"ESOL (logS)": -17.690331200000003,
"LogP": 2.932500000000002,
"Molecular Weight": 581.7510000000004,
"QED": 0.12910093419826957
} | C30H51N3O8 | ['[1*]C(=O)C(C)(C)C(O)CCCCCCC', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[8*]CCCCC[8*]', '[13*]C1([13*])NC(=O)C(C)(C)[C@]1([15*])O', '[8*]CO', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(C)(C)C(O)CCCCCCC', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1([13*])NC(=O)C(C)(C)[C@]1([15*])O', ['6', '13']], ['[8*]CO', '[13*]C1([13*])NC(=O)C(C)(C)[C@]1([15*])O', ['8', '13']], ['[4*]C[8*]', '[14*]c1cc([14*])on1'... |
Cc1ncccc1CN(C)Cc1nc2ccccc2n1C | {
"ESOL (logS)": -6.1068186,
"LogP": 2.9087200000000015,
"Molecular Weight": 280.375,
"QED": 0.7366395095841972
} | C17H20N4 | ['[16*]c1cccnc1C', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nc2ccccc2n1C'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2ccccc2n1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccnc1C', ['8', '16']]] |
O=C(CN1C(=O)c2ccccc2C1=O)NCCc1c[nH]c2ccccc12 | {
"ESOL (logS)": -6.7010828,
"LogP": 2.1228,
"Molecular Weight": 347.374,
"QED": 0.6937680696661968
} | C20H17N3O3 | ['[1*]C(=O)C[8*]', '[10*]N1C(=O)c2ccccc2C1=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CSc1nnc(C(=O)NCC(C)(C)C)n1C1CC1 | {
"ESOL (logS)": -5.3977972,
"LogP": 2.1108,
"Molecular Weight": 268.386,
"QED": 0.8496721996047778
} | C12H20N4OS | ['[11*]SC', '[9*]n1c([14*])nnc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)(C)C', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c([14*])nnc1[14*]', ['6', '14']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]SC', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
O=C(O)[C@H](CCC(=O)N1CCC2(CC1)CCN(c1ccncc1)C2)NS(=O)(=O)c1cnoc1 | {
"ESOL (logS)": -8.7540186,
"LogP": 1.1003999999999996,
"Molecular Weight": 477.54300000000006,
"QED": 0.570445364460482
} | C21H27N5O6S | ['[1*]C(=O)CC[C@H]([4*])C(=O)O', '[5*]N1CCC2(CC1)CCN([5*])C2', '[16*]c1ccncc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cnoc1'] | [['[1*]C(=O)CC[C@H]([4*])C(=O)O', '[5*]N1CCC2(CC1)CCN([5*])C2', ['1', '5']], ['[1*]C(=O)CC[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnoc1', ['5', '12']], ['[5*]N1CCC2(CC1)CCN([5*])C2', '[16*]c1ccncc1', ['5', '16']]] |
Cc1occc1C(=O)Nc1ccccc1C(=O)NCC(F)(F)F | {
"ESOL (logS)": -6.4663234,
"LogP": 3.1324200000000006,
"Molecular Weight": 326.274,
"QED": 0.906598582764726
} | C15H13F3N2O3 | ['[16*]c1ccoc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
Cc1ccc(-n2cc(C(=O)NCc3ccccc3)nn2)cc1 | {
"ESOL (logS)": -5.861124,
"LogP": 2.50572,
"Molecular Weight": 292.34200000000004,
"QED": 0.8034671113395077
} | C17H16N4O | ['[16*]c1ccc(C)cc1', '[9*]n1cc([14*])nn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc(C)cc1', ['9', '16']]] |
Cc1ccc(C(=O)NCc2nnnn2-c2ccc(F)cc2)cc1C | {
"ESOL (logS)": -5.900542600000001,
"LogP": 2.3482400000000005,
"Molecular Weight": 325.3470000000001,
"QED": 0.7990119545187228
} | C17H16FN5O | ['[16*]c1ccc(C)c(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1', ['6', '16']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']]] |
O=C(NCC(O)c1ccccc1C(F)(F)F)c1cc(C2CC2)[nH]n1 | {
"ESOL (logS)": -6.992424400000001,
"LogP": 2.7693000000000003,
"Molecular Weight": 339.31700000000006,
"QED": 0.7837593136453274
} | C16H16F3N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[14*]c1cc([14*])[nH]n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[4*]CC([8*])O', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1cc([14*])[nH]n1', '[15*]C1CC1', ['14', '15']]] |
CC(O)CNC(=O)c1cn(C2CC2)c2cccc(N)c2c1=O | {
"ESOL (logS)": -4.7887412000000005,
"LogP": 1.0292,
"Molecular Weight": 301.34600000000006,
"QED": 0.7346769448288796
} | C16H19N3O3 | ['[4*]CC(C)O', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2c(N)cccc21', '[15*]C1CC1', ['9', '15']]] |
Cn1cc(CN2CCC(F)(F)C3(CCN(c4ccccn4)C3)C2)cn1 | {
"ESOL (logS)": -5.4922246,
"LogP": 2.5528000000000004,
"Molecular Weight": 347.41300000000007,
"QED": 0.8551645475114878
} | C18H23F2N5 | ['[16*]c1cnn(C)c1', '[4*]C[8*]', '[5*]N1CCC(F)(F)C2(CCN([5*])C2)C1', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N1CCC(F)(F)C2(CCN([5*])C2)C1', ['4', '5']], ['[5*]N1CCC(F)(F)C2(CCN([5*])C2)C1', '[14*]c1ccccn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CCC(CN1CCCCC1)NC(=O)C1(c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -8.096243200000002,
"LogP": 3.2380000000000013,
"Molecular Weight": 318.4360000000001,
"QED": 0.8731551596432489
} | C19H27FN2O | ['[4*]CC([4*])CC', '[5*]N1CCCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])CC', '[5*]N1CCCCC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccc(F)cc1', ['15', '16']]] |
Cc1ccc(C(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)s1 | {
"ESOL (logS)": -6.334464400000001,
"LogP": 2.9510200000000015,
"Molecular Weight": 323.439,
"QED": 0.9406752375265256
} | C15H17NO3S2 | ['[14*]c1ccc(C)s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[4*]C([8*])C', '[16*]c1ccc(S(C)(=O)=O)cc1', ['8', '16']]] |
CCn1c(=O)n(CC(=O)OC(C)COC)c2ccccc21 | {
"ESOL (logS)": -6.579106999999999,
"LogP": 1.4009999999999994,
"Molecular Weight": 292.335,
"QED": 0.755065553052825
} | C15H20N2O4 | ['[8*]CC', '[9*]n1c(=O)n([9*])c2ccccc21', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[4*]CC([4*])C', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[8*]CC', '[9*]n1c(=O)n([9*])c2ccccc21', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)n([9*])c2ccccc21', ['8', '9']]] |
O=C(Nc1nc2ccc(F)cn2n1)c1ccc(-c2cscn2)cc1 | {
"ESOL (logS)": -5.745847000000001,
"LogP": 3.244200000000001,
"Molecular Weight": 339.355,
"QED": 0.6218261235533079
} | C16H10FN5OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccc(F)cn2n1', '[16*]c1ccc([16*])cc1', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(F)cn2n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cscn1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1nc(-c2ccsc2)sc1C(=O)NCC1(C(N)=O)CCOCC1 | {
"ESOL (logS)": -6.658885600000001,
"LogP": 2.1919200000000005,
"Molecular Weight": 365.48000000000025,
"QED": 0.8490965422166932
} | C16H19N3O3S2 | ['[14*]c1nc(C)c([14*])s1', '[16*]c1ccsc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCOCC1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[6*]C(N)=O', '[15*]C1([15*])CCOCC1', ['6', '15']], ['[4*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']], ['[14*]c1nc(C)c([14*])s1', '[16*]c1ccsc1', ['14', '16']]] |
O=C(NCc1ccnc(-n2cccn2)c1)c1ccc2[nH]cnc2c1 | {
"ESOL (logS)": -5.618076,
"LogP": 2.0736,
"Molecular Weight": 318.34000000000003,
"QED": 0.6027353008891613
} | C17H14N6O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[9*]n1cccn1', '[16*]c1ccc2[nH]cnc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']], ['[9*]n1cccn1', '[14*]c1cc([16*])ccn1', ['9', '14']]] |
Cc1nc(OCC(=O)N(C)C2CCN(CC(C)(C)O)CC2)nc(C)c1N | {
"ESOL (logS)": -6.4232918,
"LogP": 0.7481400000000011,
"Molecular Weight": 365.4780000000001,
"QED": 0.7661863765524712
} | C18H31N5O3 | ['[14*]c1nc(C)c(N)c(C)n1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[5*]N1CCC([15*])CC1', '[4*]CC(C)(C)O'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc(C)c(N)c(C)n1', ['3', '14']], ['[4*]CC(C)(C)O', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N([5*])C', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
COc1cc(-c2c(CCc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)ccc1C(=O)O | {
"ESOL (logS)": -10.277362200000004,
"LogP": 4.273100000000003,
"Molecular Weight": 509.5660000000004,
"QED": 0.34706837087593256
} | C29H27N5O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nc2c([16*])ccnn2c1[14*]', '[8*]CC[8*]', '[14*]c1ccc2ccccc2n1', '[5*]N1CCOCC1', '[6*]C(=O)O'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CCOCC1', '[14*]c1nc2c([16*])ccnn2c1[14*]', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]CC[8*]', '[14*]c1nc2c([16*])ccnn2c1[14*]', ['8', '14']], ['[8*]CC[8*]', '[14*]c1ccc2ccccc2n1', ['8', '14']], ['[14*]c1nc2c([16*])ccn... |
O=C(Nc1ccc(F)cc1)c1cc2ccccn2n1 | {
"ESOL (logS)": -4.355753400000001,
"LogP": 2.7257000000000007,
"Molecular Weight": 255.252,
"QED": 0.7649154647292716
} | C14H10FN3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[14*]c1cc2ccccn2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccn2n1', ['6', '14']]] |
COc1ccc(-n2ccnc2SC(C)C(=O)NC(C)(C)C)cc1 | {
"ESOL (logS)": -7.275439400000002,
"LogP": 3.276200000000002,
"Molecular Weight": 333.4570000000001,
"QED": 0.8533249857053186
} | C17H23N3O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[9*]n1ccnc1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1ccnc1[14*]', ['11', '14']]] |
CCOC(=O)C(C)(C)NC(=O)c1ccnc(OC2CCC2)c1 | {
"ESOL (logS)": -7.0966164,
"LogP": 2.0843999999999996,
"Molecular Weight": 306.36200000000014,
"QED": 0.81424111534976
} | C16H22N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C(=O)C([4*])(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1',... |
CCOC(=O)CCNC(=O)c1ccc2ncsc2c1 | {
"ESOL (logS)": -6.1166236000000005,
"LogP": 1.9792999999999998,
"Molecular Weight": 278.333,
"QED": 0.8491088239635184
} | C13H14N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2ncsc2c1'] | [['[1*]C(=O)CC[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)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2ncsc2c1', ['6', '16']]] |
COc1ccccc1C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O | {
"ESOL (logS)": -5.7930992,
"LogP": 1.1080799999999997,
"Molecular Weight": 325.32400000000007,
"QED": 0.7675612552917563
} | C17H15N3O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[6*]C(=O)C[8*]', '[9*]n1cc(C#N)c(=O)n([9*])c1=O', '[15*]C1CC1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1cc(C#N)c(=O)n([9*])c1=O', ['8', '9']], ['[9*]n1cc(C#N)c(=O)n([9*])c1=O', '[15*]C1CC1', ['9', '15']]] |
O=C(Nc1ccncc1)Nc1ccc(F)cc1F | {
"ESOL (logS)": -4.493558,
"LogP": 3.003800000000001,
"Molecular Weight": 249.21999999999997,
"QED": 0.859113486930041
} | C12H9F2N3O | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccncc1', '[5*]N[5*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']]] |
CC(=O)NCCCc1cccc2nc(-c3ccccc3)oc12 | {
"ESOL (logS)": -7.345999800000001,
"LogP": 3.563500000000002,
"Molecular Weight": 294.35400000000004,
"QED": 0.7319345119225475
} | C18H18N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CCC[8*]', '[14*]c1nc2cccc([16*])c2o1', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[14*]c1nc2cccc([16*])c2o1', ['8', '16']], ['[14*]c1nc2cccc([16*])c2o1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cccc(C)c1NC(=O)COC(=O)Cn1cnc2ccccc21 | {
"ESOL (logS)": -7.0218250000000015,
"LogP": 2.835040000000001,
"Molecular Weight": 337.379,
"QED": 0.7267109022601027
} | C19H19N3O3 | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc21'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc21', ['8', '9']]] |
COC(=O)CN(C(=O)c1ccc2cc(OC)ccc2n1)C(C)C | {
"ESOL (logS)": -6.5996234000000005,
"LogP": 2.2670000000000003,
"Molecular Weight": 316.3570000000001,
"QED": 0.7915434651622825
} | C17H20N2O4 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1ccc2cc([16*])ccc2n1', '[3*]OC', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc2cc([16*])ccc2n1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2cc([16*])ccc2n1', ['6', '14']]] |
Nc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1 | {
"ESOL (logS)": -6.061853600000001,
"LogP": 3.644400000000002,
"Molecular Weight": 328.36800000000005,
"QED": 0.689956774942595
} | C17H13FN2O2S | ['[7*]=Cc1ccc(N)cc1', '[7*]=C1SC(=O)N([10*])C1=O', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[7*]=Cc1ccc(N)cc1', '[7*]=C1SC(=O)N([10*])C1=O', ['7', '7']], ['[8*]C[8*]', '[7*]=C1SC(=O)N([10*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(C)(C)OC(=O)N1CCC(CS(=O)c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -6.234629600000002,
"LogP": 3.5804000000000027,
"Molecular Weight": 341.4480000000001,
"QED": 0.8440840262527126
} | C17H24FNO3S | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[8*]CS(=O)c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[8*]CS(=O)c1ccc(F)cc1', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CC1CCN(C(=O)Cc2cccc(F)c2F)CC1 | {
"ESOL (logS)": -4.5668644,
"LogP": 2.7658000000000014,
"Molecular Weight": 253.29199999999994,
"QED": 0.7933019921075269
} | C14H17F2NO | ['[5*]N1CCC(C)CC1', '[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1F', ['8', '16']]] |
O=C(O)C(F)(F)F.O=C1CC2(CNCCN(C(=O)Nc3ccccc3)C2)CN1 | {
"ESOL (logS)": -3.3425916000000004,
"LogP": 1.2633,
"Molecular Weight": 402.3730000000001,
"QED": 0.5654317637278293
} | C17H21F3N4O4 | ['O=C(O)C(F)(F)F', '[5*]N1CCNCC2(CNC(=O)C2)C1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N1CCNCC2(CNC(=O)C2)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.5550646000000015,
"LogP": 3.371800000000002,
"Molecular Weight": 316.26300000000003,
"QED": 0.6904637852250717
} | C16H10F2N2O3 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(Nc1ccnn1C1CCN(CCCC2CCCC2)CC1)c1ccccc1Cl | {
"ESOL (logS)": -10.662425200000003,
"LogP": 5.396100000000006,
"Molecular Weight": 414.9810000000001,
"QED": 0.6597136064971808
} | C23H31ClN4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[5*]N1CCC([15*])CC1', '[4*]CCC[8*]', '[15*]C1CCCC1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[4*]CCC[8*]', '[15*]C1CCCC1', ['8', '15']], ['[9*]n1nccc1[14*]', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
O=C1NCC(=O)N2CCN(C(=O)c3ccc4occc4c3)CC12 | {
"ESOL (logS)": -2.3283686,
"LogP": 0.21560000000000024,
"Molecular Weight": 313.31300000000005,
"QED": 0.8160158190657184
} | C16H15N3O4 | ['[5*]N1CCN2C(=O)CNC(=O)C2C1', '[1*]C([6*])=O', '[16*]c1ccc2occc2c1'] | [['[1*]C([6*])=O', '[5*]N1CCN2C(=O)CNC(=O)C2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2occc2c1', ['6', '16']]] |
Cc1noc(C2CCN(C(=O)c3ccc(N(C)C)nc3)CC2)n1 | {
"ESOL (logS)": -4.790394,
"LogP": 1.8588200000000001,
"Molecular Weight": 315.37700000000007,
"QED": 0.8603497348937809
} | C16H21N5O2 | ['[14*]c1nc(C)no1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N(C)C', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[14*]c1nc(C)no1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
Oc1nc2ccccc2c2c1c(-c1ccccc1)nn2-c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.823138400000003,
"LogP": 5.599700000000005,
"Molecular Weight": 371.827,
"QED": 0.4391252335928812
} | C22H14ClN3O | ['[9*]n1nc([14*])c2c(O)nc3ccccc3c21', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1'] | [['[9*]n1nc([14*])c2c(O)nc3ccccc3c21', '[16*]c1ccc(Cl)cc1', ['9', '16']], ['[9*]n1nc([14*])c2c(O)nc3ccccc3c21', '[16*]c1ccccc1', ['14', '16']]] |
CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Br)cc2F)CC1 | {
"ESOL (logS)": -12.307224000000005,
"LogP": 7.048900000000009,
"Molecular Weight": 621.0350000000001,
"QED": 0.37669617086802704
} | C31H40BrClFN3O2 | ['[4*][C@H]([8*])CC', '[5*]N[5*]', '[1*]C(C)=O', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', '[4*]C(C)(C)C', '[16*]c1ccc(Br)cc1F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*][C@H]([8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['6', '15']], ['[4*][C@H]([8*])CC', '[16*]c1ccc(Cl)c... |
Cc1ccc2oc(C(=O)NCc3nccc4ccccc34)cc(=O)c2c1 | {
"ESOL (logS)": -6.120254600000002,
"LogP": 3.579620000000002,
"Molecular Weight": 344.3700000000001,
"QED": 0.6164818596558322
} | C21H16N2O3 | ['[14*]c1cc(=O)c2cc(C)ccc2o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c2cc(C)ccc2o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nccc2ccccc12', ['8', '14']]] |
CC1CN(CC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)CC(C)O1 | {
"ESOL (logS)": -6.884549200000002,
"LogP": 3.5112000000000023,
"Molecular Weight": 365.8860000000001,
"QED": 0.9003415944686995
} | C17H20ClN3O2S | ['[5*]N1CC(C)OC(C)C1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
O=C(NCc1ccncc1)c1cnn(Cc2ccccc2)c1 | {
"ESOL (logS)": -6.4440524,
"LogP": 2.2564,
"Molecular Weight": 292.342,
"QED": 0.7843941093844568
} | C17H16N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C[C@@H]1Cc2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)ccc2N1S(C)(=O)=O | {
"ESOL (logS)": -6.421080400000003,
"LogP": 3.4614800000000026,
"Molecular Weight": 415.5400000000002,
"QED": 0.8311369448871333
} | C20H21N3O3S2 | ['[5*]N1c2ccc([16*])cc2C[C@H]1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1sc2c(c1C#N)CCCC2', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1c2ccc([16*])cc2C[C@H]1C', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1sc2c(c1C#N)CCCC2', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1c2ccc([16*])cc2C[C@H]1C', ['6', '16']]] |
C=CCNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(C)c2)cc1 | {
"ESOL (logS)": -7.9060274,
"LogP": 2.850720000000001,
"Molecular Weight": 348.39900000000006,
"QED": 0.788413252192671
} | C17H17FN2O3S | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(C)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CNC(=O)C(C)NC(=O)C1(c2cccc(Cl)c2)CCOCC1 | {
"ESOL (logS)": -5.5163166000000015,
"LogP": 1.6389000000000007,
"Molecular Weight": 324.80800000000016,
"QED": 0.8844652854143678
} | C16H21ClN2O3 | ['[5*]NC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C([4*])C', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', ['6', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1cccc(Cl)c1', ['15', '16']]] |
CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(C(=O)NCCCN)ccc43)c3ccccc3)cc2)CC1 | {
"ESOL (logS)": -11.952647200000003,
"LogP": 2.9079000000000024,
"Molecular Weight": 581.7210000000002,
"QED": 0.21454245394130228
} | C33H39N7O3 | ['[5*]N1CCN(C)CC1', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[16*]c1ccc([16*])cc1', '[5*]NC(=[7*])c1ccccc1', '[7*]=C1C(=O)Nc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCN'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]CCCN', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]NC(=[7*])c1ccccc1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', ... |
COc1ccc(-c2cn3c(c2-c2cc(OC)c(OC)c(OC)c2)-c2cc(OC)c(OC(C)C)cc2CC3)cc1OC(C)C | {
"ESOL (logS)": -15.923258600000008,
"LogP": 7.662600000000008,
"Molecular Weight": 587.7130000000003,
"QED": 0.17841458068487537
} | C35H41NO7 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1cc2c(cc1[16*])-c1c([16*])c([16*])cn1CC2', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]O[3*]', '[4*]C(C)C', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '1... |
O=C1c2c(ccc(O)c2O)CN1Cc1c(F)cccc1Cl | {
"ESOL (logS)": -4.8169586,
"LogP": 3.0463000000000013,
"Molecular Weight": 307.70799999999997,
"QED": 0.838363781192977
} | C15H11ClFNO3 | ['[10*]N1Cc2ccc(O)c(O)c2C1=O', '[8*]C[8*]', '[16*]c1c(F)cccc1Cl'] | [['[8*]C[8*]', '[10*]N1Cc2ccc(O)c(O)c2C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']]] |
Oc1c2c(nc3cc(-c4cccc(F)c4)nn13)CCC2 | {
"ESOL (logS)": -3.6392408000000005,
"LogP": 2.7297000000000002,
"Molecular Weight": 269.279,
"QED": 0.7386535546050861
} | C15H12FN3O | ['[14*]c1cc2nc3c(c(O)n2n1)CCC3', '[16*]c1cccc(F)c1'] | [['[14*]c1cc2nc3c(c(O)n2n1)CCC3', '[16*]c1cccc(F)c1', ['14', '16']]] |
CC1Oc2c(cccc2C(=O)Nc2ccc(-n3cccn3)nc2)NC1=O | {
"ESOL (logS)": -5.10854,
"LogP": 2.238999999999999,
"Molecular Weight": 349.35,
"QED": 0.7555648171487873
} | C18H15N5O3 | ['[16*]c1cccc2c1OC(C)C(=O)N2', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2c1OC(C)C(=O)N2', ['6', '16']], ['[9*]n1cccn1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
COC(=O)/C=C1/SC(N/N=C/c2ccco2)=NC1=O | {
"ESOL (logS)": -3.8238393999999998,
"LogP": 0.8894,
"Molecular Weight": 279.27700000000004,
"QED": 0.38205936652812944
} | C11H9N3O4S | ['[3*]OC', '[1*]C(=O)C=[7*]', '[7*]=C1SC(N/N=C/c2ccco2)=NC1=O'] | [['[1*]C(=O)C=[7*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C=[7*]', '[7*]=C1SC(N/N=C/c2ccco2)=NC1=O', ['7', '7']]] |
c1csc(C2CCCN2c2nc3nonc3nc2NC2CC2)n1 | {
"ESOL (logS)": -5.6848248,
"LogP": 2.3850999999999996,
"Molecular Weight": 329.38900000000007,
"QED": 0.7796693545763601
} | C14H15N7OS | ['[14*]c1nccs1', '[5*]N1CCCC1[13*]', '[14*]c1nc2nonc2nc1[14*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[5*]N1CCCC1[13*]', '[14*]c1nc2nonc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2nonc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[5*]N1CCCC1[13*]', '[14*]c1nccs1', ['13', '14']]] |
C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3 | {
"ESOL (logS)": -3.660951000000002,
"LogP": 3.777600000000003,
"Molecular Weight": 264.365,
"QED": 0.6231732460563301
} | C16H24O3 | ['C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3'] | [] |
CCCNS(=O)(=O)c1cnc(NC2CC2)c(Cl)c1 | {
"ESOL (logS)": -6.939173599999999,
"LogP": 1.9976,
"Molecular Weight": 289.788,
"QED": 0.8401376319969394
} | C11H16ClN3O2S | ['[4*]CCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1cnc([14*])c(Cl)c1', '[5*]N[5*]', '[15*]C1CC1'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnc([14*])c(Cl)c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnc([14*])c(Cl)c1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
CCCn1cc2cc(C3CC(c4c(-c5ccccc5)c5cc(Cl)ccc5[nH]c4=O)=NN3C(=O)CCC(=O)O)ccc2n1 | {
"ESOL (logS)": -12.715713000000004,
"LogP": 6.150700000000006,
"Molecular Weight": 582.0600000000003,
"QED": 0.2275734538740225
} | C32H28ClN5O4 | ['[8*]CCC', '[9*]n1cc2cc([16*])ccc2n1', '[13*]C1CC(c2c([16*])c3cc(Cl)ccc3[nH]c2=O)=NN1C(=O)CCC(=O)O', '[16*]c1ccccc1'] | [['[8*]CCC', '[9*]n1cc2cc([16*])ccc2n1', ['8', '9']], ['[13*]C1CC(c2c([16*])c3cc(Cl)ccc3[nH]c2=O)=NN1C(=O)CCC(=O)O', '[9*]n1cc2cc([16*])ccc2n1', ['13', '16']], ['[13*]C1CC(c2c([16*])c3cc(Cl)ccc3[nH]c2=O)=NN1C(=O)CCC(=O)O', '[16*]c1ccccc1', ['16', '16']]] |
O=C1CCN(C(=O)c2cccnc2OCC(F)(F)F)CCN1 | {
"ESOL (logS)": -4.3174794,
"LogP": 0.9848000000000001,
"Molecular Weight": 317.26700000000005,
"QED": 0.9021476453441145
} | C13H14F3N3O3 | ['[5*]N1CCNC(=O)CC1', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCNC(=O)CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
COc1c(C)cc(Br)c(C)c1C(N)=O | {
"ESOL (logS)": -4.0915802,
"LogP": 2.1734400000000003,
"Molecular Weight": 258.11499999999995,
"QED": 0.8833188801037287
} | C10H12BrNO2 | ['[3*]OC', '[16*]c1c(C)cc(Br)c(C)c1[16*]', '[6*]C(N)=O'] | [['[3*]OC', '[16*]c1c(C)cc(Br)c(C)c1[16*]', ['3', '16']], ['[6*]C(N)=O', '[16*]c1c(C)cc(Br)c(C)c1[16*]', ['6', '16']]] |
CN(CC(=O)Nc1nnc(S)s1)S(=O)(=O)c1cccc2cccnc12 | {
"ESOL (logS)": -6.3615902,
"LogP": 1.6341999999999994,
"Molecular Weight": 395.49100000000016,
"QED": 0.5025417760650612
} | C14H13N5O3S3 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nnc(S)s1', '[12*]S(=O)(=O)c1cccc2cccnc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cccc2cccnc12', ['5', '12']], ['[5*]N[5*]', '[14*]c1nnc(S)s1', ['5', '14']]] |
Cn1c(C(C)(C)C)nc2cc(NC(=O)C3CCNC(=O)C3)ccc21 | {
"ESOL (logS)": -4.431544200000001,
"LogP": 2.3354999999999997,
"Molecular Weight": 328.4160000000001,
"QED": 0.8882190939050021
} | C18H24N4O2 | ['[14*]c1nc2cc([16*])ccc2n1C', '[8*]C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCNC(=O)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2n1C', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCNC(=O)C1', ['6', '15']], ['[8*]C(C)(C)C', '[14*]c1nc2cc([16*])ccc2n1C', ['8', '14']]] |
CCCN(CC1CC1)S(=O)(=O)N(C)C1CCCCC1 | {
"ESOL (logS)": -8.3255844,
"LogP": 2.617700000000001,
"Molecular Weight": 288.45700000000005,
"QED": 0.7223163767076131
} | C14H28N2O2S | ['[4*]CCC', '[5*]N([5*])S(=O)(=O)N([5*])C', '[4*]C[8*]', '[15*]C1CC1', '[15*]C1CCCCC1'] | [['[4*]CCC', '[5*]N([5*])S(=O)(=O)N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])S(=O)(=O)N([5*])C', ['4', '5']], ['[5*]N([5*])S(=O)(=O)N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CC(C)c1cc(C(=O)NCC(=O)NC2CC2)c2cnn(C(C)C)c2n1 | {
"ESOL (logS)": -7.2979921999999995,
"LogP": 2.1439999999999992,
"Molecular Weight": 343.43100000000004,
"QED": 0.8408948939237987
} | C18H25N5O2 | ['[8*]C(C)C', '[9*]n1ncc2c([16*])cc([14*])nc21', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc([14*])nc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc2c([16*])cc([14*])nc21', ['8', '9']], ['[8*]C(C)C', ... |
C=C1c2ccccc2C=C(N2CCN(C)CC2)c2cc(Cl)ccc21 | {
"ESOL (logS)": -5.346621200000003,
"LogP": 4.460400000000004,
"Molecular Weight": 336.86599999999993,
"QED": 0.7582458060514228
} | C21H21ClN2 | ['C=C1c2ccccc2C=C(N2CCN(C)CC2)c2cc(Cl)ccc21'] | [] |
CNS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCC2)c1 | {
"ESOL (logS)": -5.3976164,
"LogP": 1.5526,
"Molecular Weight": 314.43200000000013,
"QED": 0.8564740076582014
} | C13H18N2O3S2 | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[11*]SC', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['6', '16']], ['[11*]SC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['11', '16']]] |
CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NCC(F)(F)F | {
"ESOL (logS)": -6.6846912,
"LogP": 2.2586000000000004,
"Molecular Weight": 320.28599999999994,
"QED": 0.81776701081589
} | C14H16F4N2O2 | ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
O=c1cc(C(F)(F)F)c2cc(N(Cc3ccoc3)CC(F)(F)F)ccc2[nH]1 | {
"ESOL (logS)": -7.922298600000001,
"LogP": 4.708800000000002,
"Molecular Weight": 390.2830000000001,
"QED": 0.6568427043472465
} | C17H12F6N2O2 | ['[16*]c1ccc2[nH]c(=O)cc([16*])c2c1', '[8*]C(F)(F)F', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccoc1', '[4*]CC(F)(F)F'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc2[nH]c(=O)cc([16*])c2c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc2[nH]c(=O)cc([16*])c2c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
O=C1c2ccccc2OC(c2ccccc2O)C1O | {
"ESOL (logS)": -3.0765784000000007,
"LogP": 2.0695,
"Molecular Weight": 256.257,
"QED": 0.819292132052476
} | C15H12O4 | ['[13*]C1Oc2ccccc2C(=O)C1O', '[16*]c1ccccc1O'] | [['[13*]C1Oc2ccccc2C(=O)C1O', '[16*]c1ccccc1O', ['13', '16']]] |
CC(C)C(=O)N1CCC(c2nc(-c3ccc(F)c(F)c3)no2)CC1 | {
"ESOL (logS)": -6.002578800000002,
"LogP": 3.376800000000002,
"Molecular Weight": 335.3540000000001,
"QED": 0.8626953232936176
} | C17H19F2N3O2 | ['[1*]C(=O)C(C)C', '[5*]N1CCC([15*])CC1', '[14*]c1noc([14*])n1', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C(C)C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[14*]c1noc([14*])n1', '[5*]N1CCC([15*])CC1', ['14', '15']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(F)c(F)c1', ['14', '16']]] |
Cn1cnc(CNC(=O)C(C)(C)c2cccc(Br)c2)n1 | {
"ESOL (logS)": -5.9288782,
"LogP": 2.1715999999999998,
"Molecular Weight": 337.221,
"QED": 0.9302399162336823
} | C14H17BrN4O | ['[14*]c1ncn(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([8*])(C)C', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)C([8*])(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']], ['[1*]C(=O)C([8*])(C)C', '[16*]c1cccc(Br)c1', ['8', '16']]] |
CC(C)Oc1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1 | {
"ESOL (logS)": -5.5952660000000005,
"LogP": 3.0844000000000014,
"Molecular Weight": 299.37,
"QED": 0.9328458000333245
} | C18H21NO3 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[15*]C1CC(=O)NC2=C1C(=O)CCC2'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[15*]C1CC(=O)NC2=C1C(=O)CCC2', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
CCOc1nc(C)nc2c1CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2 | {
"ESOL (logS)": -5.915652600000001,
"LogP": 1.9964399999999995,
"Molecular Weight": 395.46700000000027,
"QED": 0.6625017487202969
} | C20H25N7O2 | ['[4*]CC', '[3*]O[3*]', '[5*]N1CCc2nc(C)nc([14*])c2C1', '[14*]c1ncnn2c(C)nc([14*])c12', '[15*][C@@H]1CCOC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCc2nc(C)nc([14*])c2C1', ['3', '14']], ['[5*]N1CCc2nc(C)nc([14*])c2C1', '[14*]c1ncnn2c(C)nc([14*])c12', ['5', '14']], ['[14*]c1ncnn2c(C)nc([14*])c12', '[15*][C@@H]1CCOC1', ['14', '15']]] |
CNC(c1cncc(F)c1)c1ccc(Cl)cc1F | {
"ESOL (logS)": -5.620762800000001,
"LogP": 3.322000000000002,
"Molecular Weight": 268.694,
"QED": 0.923667708286336
} | C13H11ClF2N2 | ['[5*]NC', '[4*]C([8*])[8*]', '[16*]c1cncc(F)c1', '[16*]c1ccc(Cl)cc1F'] | [['[4*]C([8*])[8*]', '[5*]NC', ['4', '5']], ['[4*]C([8*])[8*]', '[16*]c1cncc(F)c1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1F', ['8', '16']]] |
Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cc(C(=O)O)ccc2OC(F)(F)F)c1 | {
"ESOL (logS)": -9.574514600000002,
"LogP": 5.811220000000002,
"Molecular Weight": 457.3300000000001,
"QED": 0.47063936190034544
} | C20H13F6N3O3 | ['[16*]c1cc([16*])cc(C)c1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(=O)O', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])cc(C)c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[16*]c1cc([16*])cc(C)c1', '[16*]... |
NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCC2C1CCN(C(=O)/C=C/CN2CCCCC2)CC1 | {
"ESOL (logS)": -11.891657400000003,
"LogP": 5.078700000000005,
"Molecular Weight": 568.7220000000001,
"QED": 0.3674258596765753
} | C33H40N6O3 | ['[6*]C(N)=O', '[5*]N1CCC(C2CCNc3c([16*])c([14*])nn32)CC1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1', '[1*]C(=O)C=[7*]', '[4*]CC=[7*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCC(C2CCNc3c([16*])c([14*])nn32)CC1', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC=[7*]', '[5*]N1CCCCC1', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCC(C2CCNc3c([16*])c([14*])nn32)CC1', ['6', '16']], ['[1*]C(=O)C=[7*]', '[4*]... |
COc1cccc(CC(=O)Nc2cnc3cnc(-c4ccccc4CN(C)C)cn23)c1 | {
"ESOL (logS)": -9.432132400000002,
"LogP": 3.647700000000002,
"Molecular Weight": 415.4970000000001,
"QED": 0.49890892924430574
} | C24H25N5O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1cn2c([14*])cnc2cn1', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1cn2c([14*])cnc2cn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1cn2c([14*])c... |
O=C(c1ccc(C2CC2)c(OCC2CC2)n1)N1CC(O)(C(F)(F)F)C1 | {
"ESOL (logS)": -6.992442800000001,
"LogP": 2.4970000000000008,
"Molecular Weight": 356.344,
"QED": 0.8805769617658885
} | C17H19F3N2O3 | ['[1*]C([6*])=O', '[14*]c1ccc([16*])c([14*])n1', '[15*]C1CC1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[5*]N1CC([15*])(O)C1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])(O)C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])c([14*])n1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c([14*])n1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[8*]C(F)(F)F', '[5*]N1CC([15*])(O)C1', ['8', '15']], ['[15... |
c1ccc2c(c1)ccc1nc(-c3ccc4c(c3)OCO4)c3c(c12)CCCC3 | {
"ESOL (logS)": -6.140585200000003,
"LogP": 5.662500000000003,
"Molecular Weight": 353.4210000000002,
"QED": 0.41365283697184296
} | C24H19NO2 | ['[14*]c1nc2ccc3ccccc3c2c2c1CCCC2', '[16*]c1ccc2c(c1)OCO2'] | [['[14*]c1nc2ccc3ccccc3c2c2c1CCCC2', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
N#Cc1cc(NCc2cc(F)ccc2F)ccc1F | {
"ESOL (logS)": -5.748089200000001,
"LogP": 3.5876800000000015,
"Molecular Weight": 262.234,
"QED": 0.9171071255229343
} | C14H9F3N2 | ['[16*]c1ccc(F)c(C#N)c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(F)ccc1F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(C#N)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
O=C(NC(c1ccc(-c2ccccc2)cc1)c1cnccn1)C1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1 | {
"ESOL (logS)": -13.986933800000006,
"LogP": 7.053700000000007,
"Molecular Weight": 554.6940000000002,
"QED": 0.21142633886557644
} | C36H34N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[14*]c1cnccn1', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C([8*])[8*]', '[14*]c... |
N=c1cc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n2[nH]c(=S)sc2n1 | {
"ESOL (logS)": -7.1771222,
"LogP": 2.9337600000000004,
"Molecular Weight": 437.5570000000001,
"QED": 0.3554954272885981
} | C14H11N7O2S4 | ['[14*]c1cc(=N)nc2sc(=S)[nH]n12', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nccs1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc(=N)nc2sc(=S)[nH]n12', ['5', '14']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
CC1(C)CC(=O)c2cc(C(=O)NC3CC3)c(=O)[nH]c2C1 | {
"ESOL (logS)": -3.58677,
"LogP": 1.4222,
"Molecular Weight": 274.32000000000005,
"QED": 0.8557277989358172
} | C15H18N2O3 | ['[16*]c1cc2c([nH]c1=O)CC(C)(C)CC2=O', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc2c([nH]c1=O)CC(C)(C)CC2=O', ['6', '16']]] |
CC1=C(C(=O)OC(C)C)C(C2CCCC2)N/C(=N/C#N)N1 | {
"ESOL (logS)": -4.598703799999999,
"LogP": 1.8006799999999998,
"Molecular Weight": 290.36699999999996,
"QED": 0.6111563176618179
} | C15H22N4O2 | ['[1*]C(=O)C1=C(C)N/C(=N\\C#N)NC1[13*]', '[3*]O[3*]', '[4*]C(C)C', '[15*]C1CCCC1'] | [['[1*]C(=O)C1=C(C)N/C(=N\\C#N)NC1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)C1=C(C)N/C(=N\\C#N)NC1[13*]', '[15*]C1CCCC1', ['13', '15']]] |
CCOc1ccc(CN2CCc3ccccc3C2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F | {
"ESOL (logS)": -12.585219400000005,
"LogP": 4.785540000000003,
"Molecular Weight": 601.6660000000005,
"QED": 0.2781576498919004
} | C32H38F3N3O5 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N1CCc2ccccc2C1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1c(C)cc(O)cc1C', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCc2ccccc2C1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c... |
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