5282745
  DSViewer          3D                             0

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    4.8227   -0.3561   -0.0001 C   0  0  0  0  0  0  0  0  0  4
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    3.5586    0.5427    0.0001 C   0  0  0  0  0  0  0  0  0  6
    8.6227    0.6221    0.0004 C   0  0  0  0  0  0  0  0  0  7
    2.2645   -0.3104   -0.0003 C   0  0  0  0  0  0  0  0  0  8
   14.8890   -0.2997    0.0002 C   0  0  0  0  0  0  0  0  0  9
   13.5957    0.5495    0.0006 C   0  0  0  0  0  0  0  0  0 10
   16.1302    0.6200    0.0007 C   0  0  0  0  0  0  0  0  0 11
   12.3617   -0.3866    0.0000 C   0  0  0  0  0  0  0  0  0 12
    9.8998   -0.1888    0.0001 C   0  0  0  0  0  0  0  0  0 13
   17.4106   -0.2431    0.0004 C   0  0  0  0  0  0  0  0  0 14
    1.0383    0.6353   -0.0001 C   0  0  0  0  0  0  0  0  0 15
   11.0865    0.4242    0.0004 C   0  0  0  0  0  0  0  0  0 16
   18.6542    0.6678    0.0009 C   0  0  0  0  0  0  0  0  0 17
   -0.2502   -0.1425   -0.0004 C   0  0  0  0  0  0  0  0  0 18
    6.0771    1.1742   -0.8896 H   0  0  0  0  0  0  0  0  0 19
    6.0771    1.1735    0.8907 H   0  0  0  0  0  0  0  0  0 20
    4.8230   -0.9848   -0.8905 H   0  0  0  0  0  0  0  0  0 21
    4.8229   -0.9855    0.8898 H   0  0  0  0  0  0  0  0  0 22
    7.4004   -0.9414    0.8899 H   0  0  0  0  0  0  0  0  0 23
    7.4004   -0.9407   -0.8904 H   0  0  0  0  0  0  0  0  0 24
    3.5696    1.1713    0.8905 H   0  0  0  0  0  0  0  0  0 25
    3.5697    1.1720   -0.8898 H   0  0  0  0  0  0  0  0  0 26
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   19.5548    0.0540    0.0007 H   0  0  0  0  0  0  0  0  0 45
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 17 47  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282745

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
209

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-hexadec-9-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-9-hexadecenoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-hexadec-9-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-hexadec-9-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-hexadec-9-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+

> <PUBCHEM_IUPAC_INCHIKEY>
SECPZKHBENQXJG-BQYQJAHWSA-N

> <PUBCHEM_XLOGP3>
6.4

> <PUBCHEM_EXACT_MASS>
254.225

> <PUBCHEM_MOLECULAR_FORMULA>
C16H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
254.408

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC=CCCCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC/C=C/CCCCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.225

> <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>
1

> <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

$$$$