8139
  DSViewer          3D                             0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.1835    0.8402   -0.0005 O   0  0  0  0  0  0  0  0  0  1
    1.4571   -1.0540   -0.0002 O   0  0  0  0  0  0  0  0  0  2
    8.9543   -0.0320    0.0005 C   0  0  0  0  0  0  0  0  0  3
    7.6938    0.8522    0.0002 C   0  0  0  0  0  0  0  0  0  4
   10.2027    0.8709    0.0003 C   0  0  0  0  0  0  0  0  0  5
    6.4291   -0.0280    0.0003 C   0  0  0  0  0  0  0  0  0  6
   11.4740    0.0031    0.0005 C   0  0  0  0  0  0  0  0  0  7
    5.1882    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  8
   12.7143    0.9163    0.0002 C   0  0  0  0  0  0  0  0  0  9
    3.9028    0.0364    0.0000 C   0  0  0  0  0  0  0  0  0 10
   13.9896    0.0538    0.0004 C   0  0  0  0  0  0  0  0  0 11
    2.6846    0.9799   -0.0002 C   0  0  0  0  0  0  0  0  0 12
   15.2283    0.9689    0.0001 C   0  0  0  0  0  0  0  0  0 13
    1.4130    0.1829   -0.0003 C   0  0  0  0  0  0  0  0  0 14
   -0.8808   -0.1153   -0.0005 C   0  0  0  0  0  0  0  0  0 15
    8.9588   -0.6609    0.8907 H   0  0  0  0  0  0  0  0  0 16
    8.9588   -0.6613   -0.8895 H   0  0  0  0  0  0  0  0  0 17
    7.6949    1.4814    0.8902 H   0  0  0  0  0  0  0  0  0 18
    7.6950    1.4811   -0.8900 H   0  0  0  0  0  0  0  0  0 19
   10.1942    1.4998   -0.8900 H   0  0  0  0  0  0  0  0  0 20
   10.1942    1.5001    0.8903 H   0  0  0  0  0  0  0  0  0 21
    6.4210   -0.6572   -0.8897 H   0  0  0  0  0  0  0  0  0 22
    6.4208   -0.6569    0.8905 H   0  0  0  0  0  0  0  0  0 23
   11.4852   -0.6257    0.8908 H   0  0  0  0  0  0  0  0  0 24
   11.4852   -0.6261   -0.8895 H   0  0  0  0  0  0  0  0  0 25
    5.2041    1.5133    0.8901 H   0  0  0  0  0  0  0  0  0 26
    5.2043    1.5131   -0.8902 H   0  0  0  0  0  0  0  0  0 27
   12.7016    1.5450   -0.8901 H   0  0  0  0  0  0  0  0  0 28
   12.7017    1.5454    0.8902 H   0  0  0  0  0  0  0  0  0 29
    3.8790   -0.5923   -0.8900 H   0  0  0  0  0  0  0  0  0 30
    3.8788   -0.5921    0.8902 H   0  0  0  0  0  0  0  0  0 31
   14.0027   -0.5749    0.8907 H   0  0  0  0  0  0  0  0  0 32
   14.0026   -0.5754   -0.8896 H   0  0  0  0  0  0  0  0  0 33
    2.7157    1.6084    0.8898 H   0  0  0  0  0  0  0  0  0 34
    2.7159    1.6082   -0.8904 H   0  0  0  0  0  0  0  0  0 35
   16.1314    0.3586    0.0002 H   0  0  0  0  0  0  0  0  0 36
   15.2158    1.5985    0.8898 H   0  0  0  0  0  0  0  0  0 37
   15.2157    1.5980   -0.8899 H   0  0  0  0  0  0  0  0  0 38
   -1.8379    0.4061   -0.0007 H   0  0  0  0  0  0  0  0  0 39
   -0.8084   -0.7406    0.8894 H   0  0  0  0  0  0  0  0  0 40
   -0.8082   -0.7407   -0.8903 H   0  0  0  0  0  0  0  0  0 41
  1 14  1  0  0  0
  1 15  1  0  0  0
  2 14  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 16  1  0  0  0
  3 17  1  0  0  0
  4  6  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5  7  1  0  0  0
  5 20  1  0  0  0
  5 21  1  0  0  0
  6  8  1  0  0  0
  6 22  1  0  0  0
  6 23  1  0  0  0
  7  9  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8 10  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 11  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 12  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 13  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 14  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8139

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
144

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl dodecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
dodecanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl dodecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl dodecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
lauric acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
UQDUPQYQJKYHQI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.8

> <PUBCHEM_EXACT_MASS>
214.193

> <PUBCHEM_MOLECULAR_FORMULA>
C13H26O2

> <PUBCHEM_MOLECULAR_WEIGHT>
214.344

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
214.193

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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

$$$$