Mrv1652306031608072D          

 20 22  0  0  0  0            999 V2000
   -2.8579    7.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283   10.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    9.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   10.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033   10.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  9  1  2  0  0  0  0
  9  3  1  0  0  0  0
 10  2  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17  5  1  0  0  0  0
 17 11  1  0  0  0  0
 18  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19  7  1  0  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044366

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C(OCC1CO1)C1=CC=C(C=C1)C(=O)OCC1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O6/c15-13(19-7-11-5-17-11)9-1-2-10(4-3-9)14(16)20-8-12-6-18-12/h1-4,11-12H,5-8H2

> <INCHI_KEY>
NEPKLUNSRVEBIX-UHFFFAOYSA-N

> <FORMULA>
C14H14O6

> <MOLECULAR_WEIGHT>
278.26

> <EXACT_MASS>
278.079038171

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.18516725446542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-bis[(oxiran-2-yl)methyl] benzene-1,4-dicarboxylate

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.662732980666667

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.893825243707233

> <JCHEM_POLAR_SURFACE_AREA>
77.66000000000001

> <JCHEM_REFRACTIVITY>
67.59800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-bis(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
bis(2,3-epoxypropyl) terephthalate

> <CAS>
7195-44-0

$$$$