85741
 OpenBabel05082101102D

 43 43  0  0  1  0  0  0  0  0999 V2000
    3.0000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -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
    3.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    4.7869    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 18  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 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85741

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
289

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADUSAgAACCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEgAAIAAOIwEAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
pentanoic 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 pentanoate

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O2/c1-5-6-7-14(16)17-15(3,4)13-10-8-12(2)9-11-13/h8,13H,5-7,9-11H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GIHNOWFSKYCHNL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.8

>  <PUBCHEM_EXACT_MASS>
238.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
238.37

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

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.19328

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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

$$$$
