5312513
  -OEChem-05302104272D

 57 56  0     0  0  0  0  0  0999 V2000
    2.5369    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4058   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0073    0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3187    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1847   -1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5832   -2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5398    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1413    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2719   -2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8733   -1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4526    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0507   -2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4492   -3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2173   -4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0643   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8373   -3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 57  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 15  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 20  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  2  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 21  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312513

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
246

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h9-10H,2-8,11-18H2,1H3,(H,20,21)/b10-9-

> <PUBCHEM_IUPAC_INCHIKEY>
BBOWBNGUEWHNQZ-KTKRTIGZSA-N

> <PUBCHEM_XLOGP3>
7.1

> <PUBCHEM_EXACT_MASS>
296.271530387

> <PUBCHEM_MOLECULAR_FORMULA>
C19H36O2

> <PUBCHEM_MOLECULAR_WEIGHT>
296.5

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.271530387

> <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>
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

$$$$
