Mrv2104 06072104272D          

 14 13  0  0  0  0            999 V2000
    4.8923    4.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064    3.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919    3.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919    2.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064    2.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064    1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208    0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919    0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208    3.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3353    3.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3353    4.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0497    3.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3353    1.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    0.0981    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000934

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(CC\C=C(/C)C(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h5,7H,3-4,6H2,1-2H3,(H,11,12)(H,13,14)/b8-5+

> <INCHI_KEY>
KWIQWVWDQRSGSQ-VMPITWQZNA-N

> <FORMULA>
C10H16O4

> <MOLECULAR_WEIGHT>
200.234

> <EXACT_MASS>
200.104858995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.993621756045084

> <JCHEM_AVERAGE_POLARIZABILITY>
21.329266672545547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2,6-dimethyloct-2-enedioic acid

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
2.060184768

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.934196845841456

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.195046373749182

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
51.940000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2,6-dimethyloct-2-enedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$