446140
  -OEChem-10051720213D

 19 19  0     0  0  0  0  0  0999 V2000
    2.2014   -1.0113   -0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -0.7888    0.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    1.7657   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952   -0.4300   -0.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -0.2674    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215    1.1255   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638   -0.9107    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356   -0.1611    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    1.8752    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    1.2319    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555   -2.4289   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778   -1.9888    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    2.9610    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    1.8257    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660   -2.8082   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -2.7560    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578   -2.8598   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    2.7259   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -1.2496   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03764

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(OO)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O4/c1-10-7-4-5(11-9)2-3-6(7)8/h2-4,8-9H,1H3

> <INCHI_KEY>
DNBCLSZROQUYQN-UHFFFAOYSA-N

> <FORMULA>
C7H8O4

> <MOLECULAR_WEIGHT>
156.136

> <EXACT_MASS>
156.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001282380410581176

> <JCHEM_AVERAGE_POLARIZABILITY>
14.39671229789936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroperoxy-2-methoxyphenol

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
1.12748017

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.506756138155625

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.902398568365724

> <JCHEM_PKA_STRONGEST_BASIC>
-4.332861717729534

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
37.8332

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$