65432
  -OEChem-12152013143D

 12 12  0     0  0  0  0  0  0999 V2000
    0.7118    1.1792   -0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -1.1792   -0.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -0.0553   -0.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897    0.0550   -0.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    1.1663    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166   -1.1660    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076    0.0162   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076   -0.0163   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065    2.0780    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983    1.1861    1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -2.0780    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969   -1.1847    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16177

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1COC(=O)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O4/c5-3-1-7-4(6)2-8-3/h1-2H2

> <INCHI_KEY>
RKDVKSZUMVYZHH-UHFFFAOYSA-N

> <FORMULA>
C4H4O4

> <MOLECULAR_WEIGHT>
116.072

> <EXACT_MASS>
116.010958609

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.18617663560814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dioxane-2,5-dione

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-0.7522452713333333

> <ALOGPS_LOGS>
0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.088782360011998

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
21.7074

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$