Mrv0541 06181311492D          
 
 11 10  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
   14.3137   -9.8091    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>
DBMET01107

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3/c1-3-4-7(8(10)11)5-6(2)9/h7H,3-5H2,1-2H3,(H,10,11)

> <INCHI_KEY>
HJRMYVTYHORJKC-UHFFFAOYSA-N

> <FORMULA>
C8H14O3

> <MOLECULAR_WEIGHT>
158.195

> <EXACT_MASS>
158.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9957397887106804

> <JCHEM_AVERAGE_POLARIZABILITY>
16.907863070995255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-oxo-2-propylpentanoic acid

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.3632661636666668

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.600216449339683

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.631285277495097

> <JCHEM_PKA_STRONGEST_BASIC>
-7.289027304215666

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
40.864599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01107

> <NAME>
2-n-Propyl-4-oxopentanoic acid

$$$$