Mrv0541 06181311492D          
 
 12 11  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
   12.1781  -11.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9101  -13.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01109

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC(CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O4/c1-2-3-6(8(11)12)4-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)

> <INCHI_KEY>
IFNXFIJXYVEYLF-UHFFFAOYSA-N

> <FORMULA>
C8H14O4

> <MOLECULAR_WEIGHT>
174.1944

> <EXACT_MASS>
174.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9911517221455437

> <JCHEM_AVERAGE_POLARIZABILITY>
17.987069739591323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-propylpentanedioic acid

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
1.4782093060000001

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.879238836674094

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.125310685260788

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
41.914500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01109

> <NAME>
2-Propylglutaric acid

$$$$