5312435
  -OEChem-05302104272D

 51 50  0     0  0  0  0  0  0999 V2000
    2.5369    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3187   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172   -1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5398    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1413    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4526    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4058   -1.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0073   -0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    2.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1847   -2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5832   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3513   -3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9713   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 51  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 15  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  2  0  0  0  0
 14 42  1  0  0  0  0
 15 19  1  0  0  0  0
 15 43  1  0  0  0  0
 15 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
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312435

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
221

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-heptadec-10-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-10-heptadecenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-heptadec-10-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-heptadec-10-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-heptadec-10-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-heptadec-10-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,9-16H2,1H3,(H,18,19)/b8-7-

> <PUBCHEM_IUPAC_INCHIKEY>
GDTXICBNEOEPAZ-FPLPWBNLSA-N

> <PUBCHEM_XLOGP3>
6.9

> <PUBCHEM_EXACT_MASS>
268.240230259

> <PUBCHEM_MOLECULAR_FORMULA>
C17H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
268.4

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.240230259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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

$$$$
