70846667
  -OEChem-05132421572D

 45 45  0     1  0  0  0  0  0999 V2000
    2.8660   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5600    0.0000 C   0  0  3  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
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0600    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    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0600    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
    4.5981   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 C   0  0  0  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
    3.7320   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.5231    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
    5.7741    1.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    3.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.5969    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
    5.1350   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0600    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  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  2  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70846667

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
266

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3-methyl-1-sec-butyl-pentyl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3,6-dimethyloctan-4-yl)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3,6-dimethyloctan-4-yl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-(3,6-dimethyloctan-4-yl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3,6-dimethyloctan-4-yl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3-methyl-1-sec-butyl-pentyl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26O2/c1-5-12(3)11-16(13(4)6-2)14-7-9-15(10-8-14)17(18)19/h7-10,12-13,16H,5-6,11H2,1-4H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
YVRNQCZHGYVMFK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
262.193280068

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26O2

> <PUBCHEM_MOLECULAR_WEIGHT>
262.4

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

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

> <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>
3

> <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>
13  16  8
14  17  8
16  18  8
17  18  8
3  5  3
4  10  3
6  11  3
8  13  8
8  14  8

$$$$