68093
  -OEChem-10061700313D

 27 27  0     0  0  0  0  0  0999 V2000
    0.1019   -1.2319    0.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208    0.0647   -0.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    0.6217    0.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786   -0.8089    1.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -1.8460   -1.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861    0.7408    1.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878    0.0775    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    0.7675    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    0.7261   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    2.1060   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    2.0647   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    2.7545   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801    0.1102    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950   -2.1390   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485    0.1469    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -3.5452   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212   -0.6096    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    2.6744   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276    2.5766   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    3.7975   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814   -3.7049    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   -4.2443   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -3.7285    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526   -0.1771   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596   -0.5359    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -1.6632    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241    0.1732    0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13839

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)OC1=CC=CC(C(O)=O)=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O6/c1-6(12)16-9-5-3-4-8(11(14)15)10(9)17-7(2)13/h3-5H,1-2H3,(H,14,15)

> <INCHI_KEY>
NYIZXMGNIUSNKL-UHFFFAOYSA-N

> <FORMULA>
C11H10O6

> <MOLECULAR_WEIGHT>
238.195

> <EXACT_MASS>
238.047738042

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.15711576563456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-bis(acetyloxy)benzoic acid

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
0.8453506726666665

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1591990648972503

> <JCHEM_PKA_STRONGEST_BASIC>
-6.851146312157272

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
55.57900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrocat

> <JCHEM_VEBER_RULE>
0

$$$$