161679
  -OEChem-04252405362D

 42 42  0     0  0  0  0  0  0999 V2000
    6.0010   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
  3 42  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161679

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
312

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCcQAkwAEIuYfLyOCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(6-methylheptoxycarbonyl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[6-methylheptoxy(oxo)methyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(6-methylheptoxycarbonyl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-(6-methylheptoxycarbonyl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(6-methylheptoxycarbonyl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(6-methylheptoxycarbonyl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22O4/c1-12(2)8-4-3-7-11-20-16(19)14-10-6-5-9-13(14)15(17)18/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
OKQCINGECXXEQY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5

> <PUBCHEM_EXACT_MASS>
278.15180918

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22O4

> <PUBCHEM_MOLECULAR_WEIGHT>
278.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.15180918

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8

$$$$