545936
  -OEChem-05162401372D

 41 40  0     0  0  0  0  0  0999 V2000
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   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
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    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
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
545936

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
86.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADQCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-isobutylnonane

> <PUBCHEM_IUPAC_CAS_NAME>
5-(2-methylpropyl)nonane

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(2-methylpropyl)nonane

> <PUBCHEM_IUPAC_NAME>
5-(2-methylpropyl)nonane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(2-methylpropyl)nonane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-isobutylnonane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H28/c1-5-7-9-13(10-8-6-2)11-12(3)4/h12-13H,5-11H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
RCOXMOQVMZTXOO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
184.219100893

> <PUBCHEM_MOLECULAR_FORMULA>
C13H28

> <PUBCHEM_MOLECULAR_WEIGHT>
184.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CCCC)CC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CCCC)CC(C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.219100893

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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

$$$$