78400
  -OEChem-10051723553D

 22 22  0     0  0  0  0  0  0999 V2000
    0.0221   -2.3356   -0.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    0.9982   -0.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477   -1.1272    0.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550    0.3416   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144    0.0235    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -1.0872   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -0.9282   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    1.4522    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    1.2932    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353    0.5119   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -0.1204    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281    0.9780   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299   -1.7976   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584    2.4459    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649    2.1766    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2055    1.4964   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935   -0.2347   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643    0.4080    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916   -2.2979   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1964    0.1700   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991    0.8618    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837    1.9321   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01455

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)C1=C(O)C=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-6-3-4-7(8(10)5-6)9(11)12-2/h3-5,10H,1-2H3

> <INCHI_KEY>
UITFCFWKYAOJEJ-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.176

> <EXACT_MASS>
166.062994182

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.213185191046037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-hydroxy-4-methylbenzoate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
2.8365788476666665

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.826553640723516

> <JCHEM_PKA_STRONGEST_BASIC>
-4.288913896261172

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
45.1054

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-hydroxy-4-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$