Mrv1652306031609162D          

 25 27  0  0  0  0            999 V2000
    7.8847    3.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7131    2.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870    3.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154    3.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308    2.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3593    1.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631    1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 18  2  0  0  0  0
 23 13  1  0  0  0  0
 23 15  1  0  0  0  0
 24 14  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045433

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C(OC1C(OC(=O)C2=CC=CC=C2)C(=O)OC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12O7/c19-15(11-7-3-1-4-8-11)23-13-14(18(22)25-17(13)21)24-16(20)12-9-5-2-6-10-12/h1-10,13-14H

> <INCHI_KEY>
OXIKRMSPXYQFOT-UHFFFAOYSA-N

> <FORMULA>
C18H12O7

> <MOLECULAR_WEIGHT>
340.287

> <EXACT_MASS>
340.058302726

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.177960939748715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(benzoyloxy)-2,5-dioxooxolan-3-yl benzoate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.295971819

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.765531008992632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5564670700946275

> <JCHEM_POLAR_SURFACE_AREA>
95.97000000000001

> <JCHEM_REFRACTIVITY>
82.65199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(benzoyloxy)-2,5-dioxooxolan-3-yl benzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
tartaric anhydride dibenzoate

> <CAS>
17637-11-5

$$$$