23518
  DSViewer          3D                             0

 50 49  0  0  0  0  0  0  0  0999 V2000
   -0.4888    0.8963    0.0002 O   0  0  0  0  0  0  0  0  0  1
    0.7457   -1.0266   -0.0003 O   0  0  0  0  0  0  0  0  0  2
    9.5929    0.8548    0.0004 C   0  0  0  0  0  0  0  0  0  3
   10.8761   -0.0114    0.0001 C   0  0  0  0  0  0  0  0  0  4
    8.3341   -0.0498    0.0001 C   0  0  0  0  0  0  0  0  0  5
   12.1256    0.9032    0.0004 C   0  0  0  0  0  0  0  0  0  6
    7.0617    0.8332    0.0004 C   0  0  0  0  0  0  0  0  0  7
   13.4105    0.0423    0.0001 C   0  0  0  0  0  0  0  0  0  8
    5.7856   -0.0469    0.0001 C   0  0  0  0  0  0  0  0  0  9
   14.6547    0.9590    0.0003 C   0  0  0  0  0  0  0  0  0 10
    4.5370    0.8684    0.0003 C   0  0  0  0  0  0  0  0  0 11
   15.9371    0.0990   -0.0000 C   0  0  0  0  0  0  0  0  0 12
    3.2367    0.0287    0.0001 C   0  0  0  0  0  0  0  0  0 13
   17.1773    1.0166    0.0002 C   0  0  0  0  0  0  0  0  0 14
    2.0216    0.9857    0.0003 C   0  0  0  0  0  0  0  0  0 15
   18.4574    0.1579   -0.0001 C   0  0  0  0  0  0  0  0  0 16
    0.7292    0.2141    0.0001 C   0  0  0  0  0  0  0  0  0 17
   -1.5765   -0.0335   -0.0000 C   0  0  0  0  0  0  0  0  0 18
    9.5836    1.4836    0.8907 H   0  0  0  0  0  0  0  0  0 19
    9.5836    1.4841   -0.8895 H   0  0  0  0  0  0  0  0  0 20
   10.8881   -0.6406    0.8901 H   0  0  0  0  0  0  0  0  0 21
   10.8881   -0.6401   -0.8902 H   0  0  0  0  0  0  0  0  0 22
    8.3393   -0.6786   -0.8902 H   0  0  0  0  0  0  0  0  0 23
    8.3392   -0.6791    0.8901 H   0  0  0  0  0  0  0  0  0 24
   12.1125    1.5324   -0.8896 H   0  0  0  0  0  0  0  0  0 25
   12.1126    1.5318    0.8907 H   0  0  0  0  0  0  0  0  0 26
    7.0626    1.4620    0.8907 H   0  0  0  0  0  0  0  0  0 27
    7.0626    1.4626   -0.8896 H   0  0  0  0  0  0  0  0  0 28
   13.4246   -0.5869    0.8900 H   0  0  0  0  0  0  0  0  0 29
   13.4245   -0.5864   -0.8903 H   0  0  0  0  0  0  0  0  0 30
    5.7766   -0.6757   -0.8902 H   0  0  0  0  0  0  0  0  0 31
    5.7766   -0.6761    0.8901 H   0  0  0  0  0  0  0  0  0 32
   14.6408    1.5882   -0.8896 H   0  0  0  0  0  0  0  0  0 33
   14.6408    1.5877    0.8906 H   0  0  0  0  0  0  0  0  0 34
    4.5556    1.4970    0.8906 H   0  0  0  0  0  0  0  0  0 35
    4.5556    1.4975   -0.8896 H   0  0  0  0  0  0  0  0  0 36
   15.9517   -0.5302    0.8899 H   0  0  0  0  0  0  0  0  0 37
   15.9516   -0.5296   -0.8904 H   0  0  0  0  0  0  0  0  0 38
    3.2072   -0.5995   -0.8902 H   0  0  0  0  0  0  0  0  0 39
    3.2072   -0.6000    0.8900 H   0  0  0  0  0  0  0  0  0 40
   17.1628    1.6458   -0.8897 H   0  0  0  0  0  0  0  0  0 41
   17.1629    1.6453    0.8905 H   0  0  0  0  0  0  0  0  0 42
    2.0622    1.6132    0.8906 H   0  0  0  0  0  0  0  0  0 43
    2.0622    1.6137   -0.8897 H   0  0  0  0  0  0  0  0  0 44
   19.3319    0.8084    0.0000 H   0  0  0  0  0  0  0  0  0 45
   18.4733   -0.4711   -0.8902 H   0  0  0  0  0  0  0  0  0 46
   18.4734   -0.4717    0.8896 H   0  0  0  0  0  0  0  0  0 47
   -2.5207    0.5111    0.0001 H   0  0  0  0  0  0  0  0  0 48
   -1.5193   -0.6607    0.8897 H   0  0  0  0  0  0  0  0  0 49
   -1.5193   -0.6602   -0.8901 H   0  0  0  0  0  0  0  0  0 50
  1 17  1  0  0  0
  1 18  1  0  0  0
  2 17  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  4  6  1  0  0  0
  4 21  1  0  0  0
  4 22  1  0  0  0
  5  7  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  6  8  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  7  9  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8 10  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 11  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 12  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 13  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 14  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 15  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 16  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 17  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23518

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
178

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl pentadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
pentadecanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl pentadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl pentadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pentadecanoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h3-15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XIUXKAZJZFLLDQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
7.4

> <PUBCHEM_EXACT_MASS>
256.24

> <PUBCHEM_MOLECULAR_FORMULA>
C16H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
256.424

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCC(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.24

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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

$$$$
