237332
  -OEChem-10051722433D

 15 15  0     0  0  0  0  0  0999 V2000
    0.1235    0.7233   -0.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    0.7129    0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863    0.3318    0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -0.1893   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -1.4420    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833    0.3241   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    0.0459   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -1.2892    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2436    0.7825   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090   -2.3528    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236   -0.4474   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798    1.1895   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894   -2.0600    0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    1.8629   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360    1.4688    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12298

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC1=CC=C(O1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2

> <INCHI_KEY>
NOEGNKMFWQHSLB-UHFFFAOYSA-N

> <FORMULA>
C6H6O3

> <MOLECULAR_WEIGHT>
126.11

> <EXACT_MASS>
126.031694058

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.2593576872191935e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
12.032772825774567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(hydroxymethyl)furan-2-carbaldehyde

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-0.10135383899999993

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.64573265856331

> <JCHEM_PKA_STRONGEST_BASIC>
-3.080950200023614

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
31.726300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$