58
  -OEChem-10051720373D

 13 12  0     0  0  0  0  0  0999 V2000
   -0.3863   -1.4867   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -0.7885    0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.4245   -0.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299    0.7615    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090    0.1263    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -0.2747    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    0.2377    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179    1.3870   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164    1.3878    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -0.5023   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505   -0.5036    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844    0.8985    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -0.4906   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04553

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)

> <INCHI_KEY>
TYEYBOSBBBHJIV-UHFFFAOYSA-N

> <FORMULA>
C4H6O3

> <MOLECULAR_WEIGHT>
102.0886

> <EXACT_MASS>
102.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998462255456863

> <JCHEM_AVERAGE_POLARIZABILITY>
9.1994455800129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxobutanoic acid

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
0.7664098003333332

> <ALOGPS_LOGS>
-0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1869864284881575

> <JCHEM_PKA_STRONGEST_BASIC>
-9.650960797412663

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
22.616600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$