62328
 OpenBabel05082101102D

 37 37  0  0  1  0  0  0  0  0999 V2000
    3.0000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62328

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
264

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADUSAgAACCAAABACIAiDSCAAAAAAgAAAACAEAAAgAAAIAAQACAAAEgAAIAAOAwEAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-methyl-1-(4-methylcyclohex-3-en-1-yl)ethyl] propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
propanoic acid 2-(4-methyl-1-cyclohex-3-enyl)propan-2-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl propanoate

>  <PUBCHEM_IUPAC_NAME>
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl propanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid [1-methyl-1-(4-methylcyclohex-3-en-1-yl)ethyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22O2/c1-5-12(14)15-13(3,4)11-8-6-10(2)7-9-11/h6,11H,5,7-9H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
CMKQOKAXUWQAHG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
210.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
210.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OC(C)(C)C1CCC(=CC1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)OC(C)(C)C1CCC(=CC1)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
3  4  3

$$$$
