5312419
  -OEChem-04262405382D

 48 47  0     0  0  0  0  0  0999 V2000
    2.5369    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866   -2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9851   -3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6738   -3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2753   -2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    3.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    3.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    2.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    2.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    2.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    2.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4432   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6832   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    3.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    3.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 48  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 16  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312419

> <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>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-hexadec-6-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-6-hexadecenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-hexadec-6-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-hexadec-6-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-hexadec-6-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-hexadec-6-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/h10-11H,2-9,12-15H2,1H3,(H,17,18)/b11-10-

> <PUBCHEM_IUPAC_INCHIKEY>
NNNVXFKZMRGJPM-KHPPLWFESA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
254.224580195

> <PUBCHEM_MOLECULAR_FORMULA>
C16H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
254.41

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC=CCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC/C=C\CCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.224580195

> <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

$$$$