Mrv0541 06181311492D          
 
 10  9  0  0  0  0            999 V2000
   15.0296  -11.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0296  -11.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3179  -12.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7380  -12.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3145  -10.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6062  -11.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7380  -13.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4497  -11.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6028  -11.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980  -12.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01106

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O2/c1-3-5-7(6-4-2)8(9)10/h3,5H,1,4,6H2,2H3,(H,9,10)/b7-5+

> <INCHI_KEY>
UUILWXIBBZVJDU-FNORWQNLSA-N

> <FORMULA>
C8H12O2

> <MOLECULAR_WEIGHT>
140.1797

> <EXACT_MASS>
140.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9928692846399376

> <JCHEM_AVERAGE_POLARIZABILITY>
15.503827626069619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-propylpenta-2,4-dienoic acid

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.3448507853333336

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.856241025279091

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.1691

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01106

> <NAME>
2,4-Diene-VPA

$$$$