2879
  -OEChem-10051719403D

 16 16  0     0  0  0  0  0  0999 V2000
   -2.7722   -0.0003    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -0.0002    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -1.2081    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814    1.2079    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -1.2077   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    1.2081   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111    0.0004   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -0.0002   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -2.1558   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    2.1556   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -2.1554   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511    2.1524   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650    0.8780    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654   -0.8828    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451    0.0042   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -0.9206    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01688

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3

> <INCHI_KEY>
IWDCLRJOBJJRNH-UHFFFAOYSA-N

> <FORMULA>
C7H8O

> <MOLECULAR_WEIGHT>
108.1378

> <EXACT_MASS>
108.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004390095090909201

> <JCHEM_AVERAGE_POLARIZABILITY>
11.926991180769898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylphenol

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.1831018836666667

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.357335371423924

> <JCHEM_PKA_STRONGEST_BASIC>
-5.436049745016865

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
33.0801

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$