31284
  DSViewer          3D                             0

 47 46  0  0  0  0  0  0  0  0999 V2000
   -0.2592    0.8646    0.0003 O   0  0  0  0  0  0  0  0  0  1
    0.9916   -1.0453   -0.0004 O   0  0  0  0  0  0  0  0  0  2
    9.7963    0.8664    0.0004 C   0  0  0  0  0  0  0  0  0  3
    8.5427   -0.0385    0.0001 C   0  0  0  0  0  0  0  0  0  4
   11.0731   -0.0018    0.0001 C   0  0  0  0  0  0  0  0  0  5
    7.2738    0.8423    0.0004 C   0  0  0  0  0  0  0  0  0  6
   12.3215    0.9076    0.0004 C   0  0  0  0  0  0  0  0  0  7
    6.0047   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  8
   13.5960    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  9
    4.7572    0.8697    0.0003 C   0  0  0  0  0  0  0  0  0 10
   14.8447    0.9432    0.0002 C   0  0  0  0  0  0  0  0  0 11
    3.4646    0.0238   -0.0000 C   0  0  0  0  0  0  0  0  0 12
   16.1143    0.0685   -0.0002 C   0  0  0  0  0  0  0  0  0 13
    2.2472    0.9751    0.0003 C   0  0  0  0  0  0  0  0  0 14
   17.3639    0.9697   -0.0001 C   0  0  0  0  0  0  0  0  0 15
    0.9635    0.1879    0.0000 C   0  0  0  0  0  0  0  0  0 16
   -1.3375   -0.0768    0.0000 C   0  0  0  0  0  0  0  0  0 17
    9.7875    1.4958   -0.8895 H   0  0  0  0  0  0  0  0  0 18
    9.7875    1.4951    0.8908 H   0  0  0  0  0  0  0  0  0 19
    8.5485   -0.6673   -0.8902 H   0  0  0  0  0  0  0  0  0 20
    8.5484   -0.6679    0.8900 H   0  0  0  0  0  0  0  0  0 21
   11.0833   -0.6311    0.8901 H   0  0  0  0  0  0  0  0  0 22
   11.0833   -0.6305   -0.8902 H   0  0  0  0  0  0  0  0  0 23
    7.2733    1.4710    0.8907 H   0  0  0  0  0  0  0  0  0 24
    7.2734    1.4717   -0.8896 H   0  0  0  0  0  0  0  0  0 25
   12.3117    1.5370   -0.8895 H   0  0  0  0  0  0  0  0  0 26
   12.3118    1.5363    0.8908 H   0  0  0  0  0  0  0  0  0 27
    5.9976   -0.6700   -0.8903 H   0  0  0  0  0  0  0  0  0 28
    5.9975   -0.6706    0.8899 H   0  0  0  0  0  0  0  0  0 29
   13.6050   -0.5912    0.8899 H   0  0  0  0  0  0  0  0  0 30
   13.6049   -0.5906   -0.8903 H   0  0  0  0  0  0  0  0  0 31
    4.7733    1.4983    0.8906 H   0  0  0  0  0  0  0  0  0 32
    4.7734    1.4989   -0.8896 H   0  0  0  0  0  0  0  0  0 33
   14.8371    1.5726   -0.8897 H   0  0  0  0  0  0  0  0  0 34
   14.8373    1.5720    0.8906 H   0  0  0  0  0  0  0  0  0 35
    3.4382   -0.6045   -0.8904 H   0  0  0  0  0  0  0  0  0 36
    3.4382   -0.6051    0.8899 H   0  0  0  0  0  0  0  0  0 37
   16.1211   -0.5608    0.8897 H   0  0  0  0  0  0  0  0  0 38
   16.1209   -0.5602   -0.8906 H   0  0  0  0  0  0  0  0  0 39
    2.2829    1.6028    0.8906 H   0  0  0  0  0  0  0  0  0 40
    2.2828    1.6034   -0.8896 H   0  0  0  0  0  0  0  0  0 41
   18.2600    0.3491   -0.0004 H   0  0  0  0  0  0  0  0  0 42
   17.3587    1.5989    0.8900 H   0  0  0  0  0  0  0  0  0 43
   17.3585    1.5995   -0.8897 H   0  0  0  0  0  0  0  0  0 44
   -2.2873    0.4579    0.0002 H   0  0  0  0  0  0  0  0  0 45
   -1.2737   -0.7034    0.8897 H   0  0  0  0  0  0  0  0  0 46
   -1.2737   -0.7028   -0.8901 H   0  0  0  0  0  0  0  0  0 47
  1 16  1  0  0  0
  1 17  1  0  0  0
  2 16  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 18  1  0  0  0
  3 19  1  0  0  0
  4  6  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  5  7  1  0  0  0
  5 22  1  0  0  0
  5 23  1  0  0  0
  6  8  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  7  9  1  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  8 10  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 11  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 12  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 13  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 14  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 15  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 16  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31284

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
166

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl tetradecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
tetradecanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl tetradecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl tetradecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
myristic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZAZKJZBWRNNLDS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6.8

> <PUBCHEM_EXACT_MASS>
242.225

> <PUBCHEM_MOLECULAR_FORMULA>
C15H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
242.398

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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

$$$$
