71386555
  -OEChem-05042416272D

 51 51  0     1  0  0  0  0  0999 V2000
    7.1962    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  2  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71386555

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
267

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQCAmAIyCIAABACIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAIAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-(p-tolyl)undecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-methylphenyl)undecanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-(4-methylphenyl)undecanoate

> <PUBCHEM_IUPAC_NAME>
methyl 2-(4-methylphenyl)undecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-(4-methylphenyl)undecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(p-tolyl)undecanoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H30O2/c1-4-5-6-7-8-9-10-11-18(19(20)21-3)17-14-12-16(2)13-15-17/h12-15,18H,4-11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
XGTBZGRXVIVCDY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
290.224580195

> <PUBCHEM_MOLECULAR_FORMULA>
C19H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
290.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC(C1=CC=C(C=C1)C)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC(C1=CC=C(C=C1)C)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.224580195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  17  8
15  18  8
17  19  8
18  19  8
8  6  3

$$$$