6880
  -OEChem-10061700133D

 23 23  0     0  0  0  0  0  0999 V2000
    1.6103    0.0300   -0.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9253    2.1162   -0.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506   -1.4522    0.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267    1.9293    0.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359    0.0680    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    0.6662   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223    0.7600   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -1.3199    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    0.7754    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9562   -0.2974   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265    0.0641   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579   -2.0159    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443   -1.3237   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    1.5684   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756    0.9358    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528   -1.8846    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507    0.1569   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449   -0.6286   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    0.5902   -0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727   -3.0963    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -1.8657   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357    2.4169   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567   -1.1632    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11323

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2

> <INCHI_KEY>
LVYLCBNXHHHPSB-UHFFFAOYSA-N

> <FORMULA>
C9H10O4

> <MOLECULAR_WEIGHT>
182.175

> <EXACT_MASS>
182.057908802

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.03783963526122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxyethyl 2-hydroxybenzoate

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.6330554463333333

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.095909197891558

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.717813413928639

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7568512972012167

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
46.356500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycol salicylate

> <JCHEM_VEBER_RULE>
0

$$$$