5284421
  DSViewer          3D                             0

 55 54  0  0  0  0  0  0  0  0999 V2000
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   14.6313    3.5463    0.0097 O   0  0  0  0  0  0  0  0  0  2
   10.7100    0.2047    0.0015 C   0  0  0  0  0  0  0  0  0  3
    9.2176   -0.2096   -0.0031 C   0  0  0  0  0  0  0  0  0  4
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    9.0900   -1.7461    0.0023 C   0  0  0  0  0  0  0  0  0  6
   12.2635    2.2262    0.0009 C   0  0  0  0  0  0  0  0  0  7
    7.5958   -2.1597   -0.0013 C   0  0  0  0  0  0  0  0  0  8
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    0.5773   -3.0992   -0.0010 C   0  0  0  0  0  0  0  0  0 10
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    5.0157   -3.6319   -0.0010 C   0  0  0  0  0  0  0  0  0 16
   13.6662    4.3141    0.0003 C   0  0  0  0  0  0  0  0  0 17
    2.6499   -4.4391   -0.0026 C   0  0  0  0  0  0  0  0  0 18
    3.9569   -4.7094   -0.0024 C   0  0  0  0  0  0  0  0  0 19
   -2.1675   -0.3656    0.0029 C   0  0  0  0  0  0  0  0  0 20
   15.2645    5.9924    0.0025 C   0  0  0  0  0  0  0  0  0 21
   11.1963   -0.1860    0.8953 H   0  0  0  0  0  0  0  0  0 22
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    8.7293    0.1950    0.8834 H   0  0  0  0  0  0  0  0  0 24
    8.7367    0.1881   -0.8968 H   0  0  0  0  0  0  0  0  0 25
   10.3005    2.1250   -0.8989 H   0  0  0  0  0  0  0  0  0 26
   10.2914    2.1324    0.8814 H   0  0  0  0  0  0  0  0  0 27
    9.5775   -2.1508   -0.8847 H   0  0  0  0  0  0  0  0  0 28
    9.5714   -2.1441    0.8956 H   0  0  0  0  0  0  0  0  0 29
   12.7684    1.8610    0.8952 H   0  0  0  0  0  0  0  0  0 30
   12.7775    1.8533   -0.8850 H   0  0  0  0  0  0  0  0  0 31
    7.1023   -1.7632    0.8860 H   0  0  0  0  0  0  0  0  0 32
    7.1081   -1.7688   -0.8943 H   0  0  0  0  0  0  0  0  0 33
   11.7485    4.1229   -0.9005 H   0  0  0  0  0  0  0  0  0 34
   11.7379    4.1306    0.8797 H   0  0  0  0  0  0  0  0  0 35
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  1 21  1  0  0  0
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 21 55  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284421

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
279

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-

> <PUBCHEM_IUPAC_INCHIKEY>
WTTJVINHCBCLGX-NQLNTKRDSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
294.256

> <PUBCHEM_MOLECULAR_FORMULA>
C19H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
294.472

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

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

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.256

> <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>
2

> <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

$$$$
