Mrv1652305152110542D
22 23 0 0 1 0 999 V2000
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2448 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 1.8695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
8 1 1 0 0 0 0
8 6 2 0 0 0 0
9 4 1 0 0 0 0
9 7 2 0 0 0 0
10 5 1 0 0 0 0
11 7 1 0 0 0 0
11 10 2 0 0 0 0
12 6 1 0 0 0 0
13 8 1 0 0 0 0
14 10 1 0 0 0 0
14 13 2 0 0 0 0
15 13 1 0 0 0 0
16 2 1 6 0 0 0
16 12 1 0 0 0 0
16 15 1 0 0 0 0
17 11 1 0 0 0 0
18 12 2 0 0 0 0
19 14 1 0 0 0 0
20 15 2 0 0 0 0
16 21 1 1 0 0 0
22 3 1 0 0 0 0
22 9 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0018731
> <DATABASE_NAME>
MIME
> <SMILES>
COC1=CC(O)=C(C=C1)C(\O)=C1/C(C)=CC(=O)[C@@](C)(O)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H16O6/c1-8-6-12(18)16(2,21)15(20)13(8)14(19)10-5-4-9(22-3)7-11(10)17/h4-7,17,19,21H,1-3H3/b14-13-/t16-/m1/s1
> <INCHI_KEY>
XHDBNNITLMCRAU-OMACXJQVSA-N
> <FORMULA>
C16H16O6
> <MOLECULAR_WEIGHT>
304.298
> <EXACT_MASS>
304.094688235
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
29.735410395600667
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R,6Z)-2-hydroxy-6-[hydroxy(2-hydroxy-4-methoxyphenyl)methylidene]-2,5-dimethylcyclohex-4-ene-1,3-dione
> <ALOGPS_LOGP>
1.49
> <JCHEM_LOGP>
1.6193662203333334
> <ALOGPS_LOGS>
-3.07
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.940819577623342
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.91415528035395
> <JCHEM_PKA_STRONGEST_BASIC>
-4.325893344359884
> <JCHEM_POLAR_SURFACE_AREA>
104.06
> <JCHEM_REFRACTIVITY>
80.85019999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.59e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,6Z)-2-hydroxy-6-[hydroxy(2-hydroxy-4-methoxyphenyl)methylidene]-2,5-dimethylcyclohex-4-ene-1,3-dione
> <JCHEM_VEBER_RULE>
0
$$$$