14242
 OpenBabel05082101102D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14242

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
125

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAACIJggAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
dimethyl pentanedioate

>  <PUBCHEM_IUPAC_CAS_NAME>
pentanedioic acid dimethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
dimethyl pentanedioate

>  <PUBCHEM_IUPAC_NAME>
dimethyl pentanedioate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethyl pentanedioate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
glutaric acid dimethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H12O4/c1-10-6(8)4-3-5-7(9)11-2/h3-5H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XTDYIOOONNVFMA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.6

>  <PUBCHEM_EXACT_MASS>
160.073559

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H12O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
160.17

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)CCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)CCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
160.073559

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
