10430
  -OEChem-10051720213D

 17 16  0     0  0  0  0  0  0999 V2000
   -1.5764   -0.8043    0.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917    0.7023   -0.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -0.1330    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -0.4874   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    1.3697    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472   -0.5476   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -0.0997   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -0.6623    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218   -1.5626   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    0.0223   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897    1.6811    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781    1.9527   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472    1.6389    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415   -0.0313   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -0.3128    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689   -1.6256   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562   -0.5827    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  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  8  1  0  0  0  0
  4  7  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
M  END
> <DATABASE_ID>
DB03750

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)

> <INCHI_KEY>
GWYFCOCPABKNJV-UHFFFAOYSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.1317

> <EXACT_MASS>
102.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9898653425438579

> <JCHEM_AVERAGE_POLARIZABILITY>
10.986666365215886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutanoic acid

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.208777894

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.01023295557517

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
26.4202

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$