Mrv1572004221603282D          

 20 22  0  0  0  0            999 V2000
    1.7309    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   10.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   10.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    7.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   10.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    8.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  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  9  1  0  0  0  0
 18  6  1  0  0  0  0
 18 10  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>
CHEM012765

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O6/c15-13(19-7-9-5-17-9)11-3-1-2-4-12(11)14(16)20-8-10-6-18-10/h9-12H,1-8H2

> <INCHI_KEY>
XFUOBHWPTSIEOV-UHFFFAOYSA-N

> <FORMULA>
C14H20O6

> <MOLECULAR_WEIGHT>
284.308

> <EXACT_MASS>
284.125988364

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.347380232003133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.0872223653333335

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8941024809947753

> <JCHEM_POLAR_SURFACE_AREA>
77.66000000000001

> <JCHEM_REFRACTIVITY>
67.11340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,2-Cyclohexanedicarboxylic acid, bis(oxiranylmethyl) ester

> <CAS>
5493-45-8

$$$$