71267670
  -OEChem-04262408432D

 42 42  0     1  0  0  0  0  0999 V2000
    4.5981    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    1.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2320    1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -0.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1717    0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    1.7110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494   -0.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397   -0.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244    0.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    2.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    1.7110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    1.0910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951   -1.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420   -1.4240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690   -0.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3838   -0.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7544    0.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597    0.9036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 39  1  0  0  0  0
  2  8  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  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  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 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71267670

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
264

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADwCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyOCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-benzyl-2-isopropyl-4-methyl-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-2-(phenylmethyl)-2-propan-2-ylpentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-benzyl-4-methyl-2-propan-2-ylpentanoic acid

> <PUBCHEM_IUPAC_NAME>
2-benzyl-4-methyl-2-propan-2-ylpentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-2-(phenylmethyl)-2-propan-2-yl-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-benzyl-2-isopropyl-4-methyl-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24O2/c1-12(2)10-16(13(3)4,15(17)18)11-14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
PTNDMQIBGNCUTM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
248.177630004

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
248.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(CC1=CC=CC=C1)(C(C)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(CC1=CC=CC=C1)(C(C)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.177630004

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
11  14  8
11  15  8
14  16  8
15  17  8
16  18  8
17  18  8
3  6  3

$$$$