21491
  -OEChem-05132418502D

 30 30  0     1  0  0  0  0  0999 V2000
    5.6646    1.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634    2.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    1.0202    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5823   -0.5186    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8913    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -0.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638   -1.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577    0.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    0.9694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -1.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1888   -0.6475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -0.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -0.4662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871    1.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961    2.1937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    2.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929    1.4648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    2.2263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 29  1  0  0  0  0
  2 14  1  0  0  0  0
  2 30  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21491

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
282

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADwCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGI7nCPgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME>
1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
LSPHULWDVZXLIL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
200.10485899

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
200.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(CCC1(C)C(=O)O)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(CCC1(C)C(=O)O)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.10485899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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

> <PUBCHEM_BONDANNOTATIONS>
6  12  3
7  14  3

$$$$