Mrv1533006041517302D
11 10 0 0 0 0 999 V2000
10.8220 -8.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8220 -9.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5345 -7.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1094 -7.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1094 -9.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2508 -8.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3931 -9.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2470 -9.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9634 -7.8638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6805 -9.5163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3969 -8.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
3 6 1 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0054226
> <DATABASE_NAME>
MIME
> <SMILES>
OC(=O)\C=C/C(/O)=C\C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/b2-1-,4-3+
> <INCHI_KEY>
DLKZGMNZEDNHKO-BXTBVDPRSA-N
> <FORMULA>
C6H6O5
> <MOLECULAR_WEIGHT>
158.109
> <EXACT_MASS>
158.021523293
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
13.066904424565717
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2Z,4E)-4-hydroxyhexa-2,4-dienedioic acid
> <ALOGPS_LOGP>
-0.03
> <JCHEM_LOGP>
-0.18454555700000005
> <ALOGPS_LOGS>
-1.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.387391383655183
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.621741867680603
> <JCHEM_PKA_STRONGEST_BASIC>
-6.5285863834849005
> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001
> <JCHEM_REFRACTIVITY>
36.817899999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.88e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-cis,cis-muconate
> <JCHEM_VEBER_RULE>
0
$$$$