4133
  -OEChem-10051723553D

 19 19  0     0  0  0  0  0  0999 V2000
    2.1225    0.8667   -0.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276   -2.2538   -0.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -1.2425    0.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.0737    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -0.9641   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    1.3872    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   -0.6885   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568    1.6627    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    0.6249   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   -0.1918    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470    0.7256   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926    2.2165    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -1.4870   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104    2.6849    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    0.8395   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -2.8311   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   -0.1135   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    0.5832    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9852    1.6444   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  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
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  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
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09543

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3

> <INCHI_KEY>
OSWPMRLSEDHDFF-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0018901372033062573

> <JCHEM_AVERAGE_POLARIZABILITY>
14.982038591572135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-hydroxybenzoate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.3231574583333336

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.722685015540604

> <JCHEM_PKA_STRONGEST_BASIC>
-4.287418929758234

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
40.0642

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$