63402567
  -OEChem-04252406012D

 44 43  0     1  0  0  0  0  0999 V2000
    2.5369   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -2.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -1.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -1.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -1.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    2.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    1.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 44  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63402567

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
201

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADwCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyOCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-butyl-2-ethyl-4-methyl-heptanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-butyl-2-ethyl-4-methylheptanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-butyl-2-ethyl-4-methylheptanoic acid

> <PUBCHEM_IUPAC_NAME>
2-butyl-2-ethyl-4-methylheptanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-butyl-2-ethyl-4-methyl-heptanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-butyl-2-ethyl-4-methyl-enanthic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H28O2/c1-5-8-10-14(7-3,13(15)16)11-12(4)9-6-2/h12H,5-11H2,1-4H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
MEXIMFHGUCOPHO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
228.208930132

> <PUBCHEM_MOLECULAR_FORMULA>
C14H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
228.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)(CC(C)CCC)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)(CC(C)CCC)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.208930132

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3  7  3
5  11  3

$$$$