9958
  -OEChem-10051720293D

 17 17  0     0  0  0  0  0  0999 V2000
   -1.6605    1.8140    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977   -0.8362   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    0.0722   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    1.1013   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -1.2578    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    0.8004   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706   -0.5295   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289   -1.5587    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095    0.3943    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338    2.1399    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -2.0684    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -2.5991    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    1.3260   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702    0.5014    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895   -0.3922   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521    1.4243    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -1.8034    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04120

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

> <INCHI_KEY>
ZBCATMYQYDCTIZ-UHFFFAOYSA-N

> <FORMULA>
C7H8O2

> <MOLECULAR_WEIGHT>
124.1372

> <EXACT_MASS>
124.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0027979565866738778

> <JCHEM_AVERAGE_POLARIZABILITY>
12.819775304884702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylbenzene-1,2-diol

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.8795365619999997

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.011834349055539

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.552176595160123

> <JCHEM_PKA_STRONGEST_BASIC>
-6.244242730605077

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
35.06099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$