Mrv0541 08291315552D          

 11 10  0  0  0  0            999 V2000
   15.0198  -11.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0198  -11.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3086  -12.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7277  -12.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3052  -10.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5972  -11.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7277  -13.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4390  -11.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5939  -11.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8896  -12.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3043   -9.8027    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
  5 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01108

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O4/c1-2-3-5(7(10)11)4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)

> <INCHI_KEY>
QLTZBYGZXPKHLF-UHFFFAOYSA-N

> <FORMULA>
C7H12O4

> <MOLECULAR_WEIGHT>
160.1678

> <EXACT_MASS>
160.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9374927743854469

> <JCHEM_AVERAGE_POLARIZABILITY>
15.872357736701488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-propylbutanedioic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
1.0336406409999999

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.829164669133602

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.271011141474216

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
37.3135

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01108

> <NAME>
2-Propylsuccinic acid

$$$$