70522274
  -OEChem-05132418572D

 51 51  0     1  0  0  0  0  0999 V2000
    7.1962    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 45  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70522274

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
345

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCgmAIyCIAABgCIAiDSCAACAAAgAAAIiAEAAIgIIDaIERCCYAAloAAIiAeIyOCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethoxycarbonyl-9-(p-tolyl)nonanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethoxycarbonyl-9-(4-methylphenyl)nonanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethoxycarbonyl-9-(4-methylphenyl)nonanoic acid

> <PUBCHEM_IUPAC_NAME>
2-ethoxycarbonyl-9-(4-methylphenyl)nonanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethoxycarbonyl-9-(4-methylphenyl)nonanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-carbethoxy-9-(p-tolyl)pelargonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O4/c1-3-23-19(22)17(18(20)21)10-8-6-4-5-7-9-16-13-11-15(2)12-14-16/h11-14,17H,3-10H2,1-2H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
GEWUDRQVYOADQG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
320.19875937

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
320.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C(CCCCCCCC1=CC=C(C=C1)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C(CCCCCCCC1=CC=C(C=C1)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.19875937

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
13  16  8
13  17  8
16  18  8
17  19  8
18  20  8
19  20  8
11  9  3

$$$$