342
  -OEChem-10051719423D

 16 16  0     0  0  0  0  0  0999 V2000
    2.3679   -1.0991    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -0.3077   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181   -1.0422   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -0.3826   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181   -1.0126    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682    1.7462    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    1.0116   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453   -2.1292    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    1.6700    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534   -1.9685   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -1.2032    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -0.4176   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    2.8317    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050    1.5375    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203   -0.4826    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01776

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
RLSSMJSEOOYNOY-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>
-0.0007334301638248998

> <JCHEM_AVERAGE_POLARIZABILITY>
11.910825333510092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylphenol

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.1831018836666667

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.134322591215804

> <JCHEM_PKA_STRONGEST_BASIC>
-5.477095511148551

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
33.0801

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$