Mrv2104 06072104322D          

 15 14  0  0  0  0            999 V2000
    3.4037   -1.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -1.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892    2.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -0.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -0.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242   -1.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690    1.6116    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001808

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C10H16O5/c1-7(9(13)14)4-3-5-10(2,15)6-8(11)12/h4,15H,3,5-6H2,1-2H3,(H,11,12)(H,13,14)/b7-4+

> <INCHI_KEY>
RVEOVEAQOKTDAX-QPJJXVBHNA-N

> <FORMULA>
C10H16O5

> <MOLECULAR_WEIGHT>
216.233

> <EXACT_MASS>
216.099773615

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.996104920481481

> <JCHEM_AVERAGE_POLARIZABILITY>
22.016473361828126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.8229312729999999

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.727214855628159

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.004584964837534

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8945876650897002

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
53.545100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$