Mrv1533004241517432D
23 24 0 0 0 0 999 V2000
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 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
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3789 -4.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 O 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 O 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
-2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
7 11 1 0 0 0 0
11 12 2 0 0 0 0
3 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
13 19 1 0 0 0 0
19 20 2 0 0 0 0
17 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0015223
> <DATABASE_NAME>
MIME
> <SMILES>
COC1=CC(O)=C(C(O)=O)C(=C1)C1=C(C)C=C(OC1=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H12O8/c1-6-3-10(13(17)18)23-15(21)11(6)8-4-7(22-2)5-9(16)12(8)14(19)20/h3-5,16H,1-2H3,(H,17,18)(H,19,20)
> <INCHI_KEY>
DTWGKAWUEOJXKI-UHFFFAOYSA-N
> <FORMULA>
C15H12O8
> <MOLECULAR_WEIGHT>
320.253
> <EXACT_MASS>
320.053217346
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
29.587771015095427
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-(2-carboxy-3-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-2H-pyran-6-carboxylic acid
> <ALOGPS_LOGP>
2.21
> <JCHEM_LOGP>
2.1314443919999992
> <ALOGPS_LOGS>
-3.07
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.126948542939716
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2711182629242748
> <JCHEM_PKA_STRONGEST_BASIC>
-4.857923731596101
> <JCHEM_POLAR_SURFACE_AREA>
130.35999999999999
> <JCHEM_REFRACTIVITY>
77.83519999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.71e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-(2-carboxy-3-hydroxy-5-methoxyphenyl)-4-methyl-6-oxopyran-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$