6950479
  -OEChem-10051720213D

 17 16  0     1  0  0  0  0  0999 V2000
   -1.4723    0.9963   -0.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762    0.3462    1.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -0.5961   -0.4332 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5738   -0.2117    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003   -2.0557   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424    1.2483   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057    0.2728    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266   -0.4713   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -0.8484   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291   -0.3919    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544   -2.3333   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -2.2397    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -2.7220   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    1.4783   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    1.9259    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304    1.4568    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018    1.5642   -0.6081 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  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  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>
DB03741

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@@H](C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m1/s1

> <INCHI_KEY>
WLAMNBDJUVNPJU-SCSAIBSYSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.1317

> <EXACT_MASS>
102.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9907707232462646

> <JCHEM_AVERAGE_POLARIZABILITY>
10.99107070828294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-methylbutanoic acid

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.464745076

> <ALOGPS_LOGS>
-0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.969194504225091

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
26.446100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$