5319706
  DSViewer          3D                             0

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   13.1232   -0.8522   -0.0010 C   0  0  0  0  0  0  0  0  0 20
   14.2068    0.2418   -0.0013 C   0  0  0  0  0  0  0  0  0 21
    2.6249   -0.2061   -0.8914 H   0  0  0  0  0  0  0  0  0 22
    2.6229   -0.2081    0.8889 H   0  0  0  0  0  0  0  0  0 23
    5.1016    0.0939   -0.8883 H   0  0  0  0  0  0  0  0  0 24
    5.0996    0.0922    0.8919 H   0  0  0  0  0  0  0  0  0 25
    3.5941    2.0824    0.8926 H   0  0  0  0  0  0  0  0  0 26
    3.5965    2.0844   -0.8877 H   0  0  0  0  0  0  0  0  0 27
    4.1723   -2.2141    0.8889 H   0  0  0  0  0  0  0  0  0 28
    4.1739   -2.2124   -0.8914 H   0  0  0  0  0  0  0  0  0 29
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M  END
> <PUBCHEM_COMPOUND_CID>
5319706

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
314

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-

> <PUBCHEM_IUPAC_INCHIKEY>
DVWSXZIHSUZZKJ-YSTUJMKBSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
292.24

> <PUBCHEM_MOLECULAR_FORMULA>
C19H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
292.456

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC=CCCCCCCCC(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.24

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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

$$$$
