7302
  -OEChem-10051720403D

 12 12  0     0  0  0  0  0  0999 V2000
    0.0343   -1.1278   -0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184    0.0234   -0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.6742   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    1.2058    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416   -0.7813    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991    0.0057    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    1.1923    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364    0.7676   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696    1.4990    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    2.0332   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049   -0.9558    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705   -1.4102   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  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
M  END
> <DATABASE_ID>
DB04699

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2

> <INCHI_KEY>
YEJRWHAVMIAJKC-UHFFFAOYSA-N

> <FORMULA>
C4H6O2

> <MOLECULAR_WEIGHT>
86.0892

> <EXACT_MASS>
86.036779436

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.23114899325824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxolan-2-one

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
0.14955130566666652

> <ALOGPS_LOGS>
0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033665932739647

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
20.3081

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$