68749
  -OEChem-10061700243D

 35 36  0     0  0  0  0  0  0999 V2000
    0.8161    1.0135    0.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -1.0953   -1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498   -1.3111    1.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344   -0.1919   -1.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448   -2.1443    0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748    0.9063   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718    0.0928   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    0.6701   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699   -0.4875    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594    2.1193    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289    0.5088   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    0.4923   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    1.5136   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409    2.5188    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0377    1.7053    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -0.8188    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659    1.1823   -1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350    0.0162   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -2.1888   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -1.0584    2.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347   -3.4433   -1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    2.7831    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7128   -0.1356   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    2.4217   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854    3.4649    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356    2.0168    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365   -1.7261    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483    1.8325   -1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -0.2417   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -1.1684    3.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -1.7914    3.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402   -0.0554    2.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -3.6275   -1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744   -4.2894   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -3.3494   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  2  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13538

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=CC=C1OC(=O)C1=CC=CC=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O5/c1-11(17)20-13-8-4-3-7-12(13)16(18)21-15-10-6-5-9-14(15)19-2/h3-10H,1-2H3

> <INCHI_KEY>
HSJFYRYGGKLQBT-UHFFFAOYSA-N

> <FORMULA>
C16H14O5

> <MOLECULAR_WEIGHT>
286.283

> <EXACT_MASS>
286.084123551

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.794716484015893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxyphenyl 2-(acetyloxy)benzoate

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.084270937333333

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.897872727580048

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
75.4565

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
asa-G

> <JCHEM_VEBER_RULE>
0

$$$$