15609
  DSViewer          3D                             0

 56 55  0  0  0  0  0  0  0  0999 V2000
   -0.9929    0.9153   -0.0005 O   0  0  0  0  0  0  0  0  0  1
    0.2203   -1.0234   -0.0007 O   0  0  0  0  0  0  0  0  0  2
   10.4768   -0.0160    0.0003 C   0  0  0  0  0  0  0  0  0  3
   11.7462    0.8938    0.0002 C   0  0  0  0  0  0  0  0  0  4
    9.1789    0.8526    0.0002 C   0  0  0  0  0  0  0  0  0  5
   13.0423    0.0261    0.0003 C   0  0  0  0  0  0  0  0  0  6
    7.9036   -0.0518    0.0002 C   0  0  0  0  0  0  0  0  0  7
   14.3079    0.9346    0.0002 C   0  0  0  0  0  0  0  0  0  8
    6.6145    0.8292    0.0002 C   0  0  0  0  0  0  0  0  0  9
   15.5977    0.0652    0.0003 C   0  0  0  0  0  0  0  0  0 10
    5.3257   -0.0540    0.0001 C   0  0  0  0  0  0  0  0  0 11
   16.8570    0.9729    0.0001 C   0  0  0  0  0  0  0  0  0 12
    4.0617    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0 13
   18.1400    0.1039    0.0003 C   0  0  0  0  0  0  0  0  0 14
    2.7497    0.0177   -0.0002 C   0  0  0  0  0  0  0  0  0 15
   19.3904    1.0137    0.0001 C   0  0  0  0  0  0  0  0  0 16
    1.5276    0.9781   -0.0002 C   0  0  0  0  0  0  0  0  0 17
   20.6681    0.1481    0.0003 C   0  0  0  0  0  0  0  0  0 18
    0.2203    0.2180   -0.0005 C   0  0  0  0  0  0  0  0  0 19
   -2.0952    0.0004   -0.0008 C   0  0  0  0  0  0  0  0  0 20
   10.4868   -0.6451   -0.8898 H   0  0  0  0  0  0  0  0  0 21
   10.4868   -0.6450    0.8905 H   0  0  0  0  0  0  0  0  0 22
   11.7361    1.5227   -0.8900 H   0  0  0  0  0  0  0  0  0 23
   11.7361    1.5228    0.8903 H   0  0  0  0  0  0  0  0  0 24
    9.1703    1.4816    0.8904 H   0  0  0  0  0  0  0  0  0 25
    9.1704    1.4816   -0.8899 H   0  0  0  0  0  0  0  0  0 26
   13.0527   -0.6028    0.8905 H   0  0  0  0  0  0  0  0  0 27
   13.0526   -0.6030   -0.8898 H   0  0  0  0  0  0  0  0  0 28
    7.9090   -0.6809   -0.8899 H   0  0  0  0  0  0  0  0  0 29
    7.9090   -0.6808    0.8904 H   0  0  0  0  0  0  0  0  0 30
   14.2986    1.5635   -0.8901 H   0  0  0  0  0  0  0  0  0 31
   14.2986    1.5638    0.8902 H   0  0  0  0  0  0  0  0  0 32
    6.6141    1.4583    0.8903 H   0  0  0  0  0  0  0  0  0 33
    6.6142    1.4583   -0.8899 H   0  0  0  0  0  0  0  0  0 34
   15.6076   -0.5637    0.8905 H   0  0  0  0  0  0  0  0  0 35
   15.6076   -0.5639   -0.8898 H   0  0  0  0  0  0  0  0  0 36
    5.3181   -0.6830   -0.8901 H   0  0  0  0  0  0  0  0  0 37
    5.3180   -0.6830    0.8902 H   0  0  0  0  0  0  0  0  0 38
   16.8478    1.6018   -0.8901 H   0  0  0  0  0  0  0  0  0 39
   16.8478    1.6021    0.8902 H   0  0  0  0  0  0  0  0  0 40
    4.0791    1.4870    0.8902 H   0  0  0  0  0  0  0  0  0 41
    4.0792    1.4872   -0.8901 H   0  0  0  0  0  0  0  0  0 42
   18.1506   -0.5249    0.8905 H   0  0  0  0  0  0  0  0  0 43
   18.1506   -0.5252   -0.8898 H   0  0  0  0  0  0  0  0  0 44
    2.7195   -0.6106   -0.8904 H   0  0  0  0  0  0  0  0  0 45
    2.7194   -0.6108    0.8899 H   0  0  0  0  0  0  0  0  0 46
   19.3799    1.6426   -0.8901 H   0  0  0  0  0  0  0  0  0 47
   19.3799    1.6429    0.8902 H   0  0  0  0  0  0  0  0  0 48
    1.5713    1.6055    0.8900 H   0  0  0  0  0  0  0  0  0 49
    1.5715    1.6058   -0.8903 H   0  0  0  0  0  0  0  0  0 50
   21.5456    0.7946    0.0002 H   0  0  0  0  0  0  0  0  0 51
   20.6811   -0.4815   -0.8895 H   0  0  0  0  0  0  0  0  0 52
   20.6811   -0.4812    0.8903 H   0  0  0  0  0  0  0  0  0 53
   -3.0314    0.5587   -0.0008 H   0  0  0  0  0  0  0  0  0 54
   -2.0472   -0.6274    0.8890 H   0  0  0  0  0  0  0  0  0 55
   -2.0470   -0.6271   -0.8908 H   0  0  0  0  0  0  0  0  0 56
  1 19  1  0  0  0
  1 20  1  0  0  0
  2 19  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4  6  1  0  0  0
  4 23  1  0  0  0
  4 24  1  0  0  0
  5  7  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6  8  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  7  9  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8 10  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 11  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 12  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 13  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 14  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 15  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 16  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 17  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 18  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 19  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15609

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
202

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl heptadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
heptadecanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl heptadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl heptadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heptadecanoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HUEBIMLTDXKIPR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
8.5

> <PUBCHEM_EXACT_MASS>
284.272

> <PUBCHEM_MOLECULAR_FORMULA>
C18H36O2

> <PUBCHEM_MOLECULAR_WEIGHT>
284.477

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCC(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.272

> <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

$$$$
