70578189
  -OEChem-04262420122D

 45 45  0     1  0  0  0  0  0999 V2000
    2.0000   -3.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 45  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  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 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70578189

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
282

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADwCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyOCPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(4-tert-butylphenyl)-2,4-dimethyl-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-(4-tert-butylphenyl)-2,4-dimethylpentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(4-<I>tert</I>-butylphenyl)-2,4-dimethylpentanoic acid

> <PUBCHEM_IUPAC_NAME>
5-(4-tert-butylphenyl)-2,4-dimethylpentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(4-tert-butylphenyl)-2,4-dimethyl-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(4-tert-butylphenyl)-2,4-dimethyl-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26O2/c1-12(10-13(2)16(18)19)11-14-6-8-15(9-7-14)17(3,4)5/h6-9,12-13H,10-11H2,1-5H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
YYJGOORVDJWDRJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
262.193280068

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26O2

> <PUBCHEM_MOLECULAR_WEIGHT>
262.4

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.193280068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
11  13  8
12  14  8
3  10  3
7  18  3
8  11  8
8  12  8
9  13  8
9  14  8

$$$$