9015
  -OEChem-10061700093D

 17 17  0     0  0  0  0  0  0999 V2000
    2.3274   -0.5058    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186    0.3433    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826   -0.2960    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796    1.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   -1.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739    0.1337   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    1.2198   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -1.1673   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648    0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    1.8932    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -2.3978    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    2.2353   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -2.0220   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296    1.2446    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    1.2446   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    0.2972   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -0.5173    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  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
  4  7  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
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09516

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(O)C=C1

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

> <INCHI_KEY>
NWVVVBRKAWDGAB-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>
-0.0011455112434075117

> <JCHEM_AVERAGE_POLARIZABILITY>
12.762679643524663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxyphenol

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.5120092286666669

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.940502868815058

> <JCHEM_PKA_STRONGEST_BASIC>
-4.81035092669965

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
34.5021

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$