12041
  -OEChem-10051720483D

 16 15  0     0  0  0  0  0  0999 V2000
    0.8002    0.2957   -0.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -1.6772    0.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -0.2121   -0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924   -0.2976    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510    0.7299   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -0.5156    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174    0.2250   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    1.4519    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191   -0.6313    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829   -1.1585   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542    0.3087   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267    1.0861   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619    1.6049    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734    1.2177    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901    2.2471    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    1.7915    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05869

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3

> <INCHI_KEY>
XXRCUYVCPSWGCC-UHFFFAOYSA-N

> <FORMULA>
C5H8O3

> <MOLECULAR_WEIGHT>
116.1152

> <EXACT_MASS>
116.047344122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2510036527562895e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
11.391227969255022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-oxopropanoate

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.8019092973333335

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.902741432171045

> <JCHEM_PKA_STRONGEST_BASIC>
-7.733586933688887

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
27.507399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$