11684
  -OEChem-04282310073D

 20 19  0     0  0  0  0  0  0999 V2000
    1.4398   -0.8051    1.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473   -0.6232   -1.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417    0.5737    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939   -0.2400    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1335    1.7754    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    1.1119   -1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -0.3385   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -1.4542   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.5821    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567    0.4218    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939    2.4908    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    1.4587    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.3026    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    1.7356   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226    1.7217   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842    0.3033   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -1.9794    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824   -1.1640   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469   -2.1627   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297   -1.3771    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17706

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VUAXHMVRKOTJKP-UHFFFAOYSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)

> <INCHI_KEY>
VUAXHMVRKOTJKP-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.16

> <EXACT_MASS>
116.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.979105353180881e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
12.78790157450481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dimethylbutanoic acid

> <JCHEM_LOGP>
2.020759378

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
30.947100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dimethyl butyric acid

> <JCHEM_VEBER_RULE>
1

$$$$