69187805
  -OEChem-05122419122D

 65 64  0     0  0  0  0  0  0999 V2000
    0.5369    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7642    4.6569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7642    6.6569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5273    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3933    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1254    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8982    5.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321    4.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8982    6.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6302    5.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6302    6.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1288    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9258    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7919    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9948    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2628    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8608    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6579    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4354    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6623    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8154    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7221    5.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    4.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3421    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612    6.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671    4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671    6.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 59  1  0  0  0  0
  2 19  2  0  0  0  0
  3 23  2  0  0  0  0
  3 26  1  0  0  0  0
  4 25  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 19  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 17  2  3  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 20  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 22  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 18  1  0  0  0  0
 17 51  1  0  0  0  0
 18 21  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 20 21  2  3  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  2  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69187805

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
321

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAACAAACAjBlgQuiBIIEgCoATT3TAAAgCQxEiAIWAE4cAgAQFJAAQAUQAAEgADIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylpyrazine;octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylpyrazine;octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methylpyrazine;octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_NAME>
2-methylpyrazine;octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylpyrazine;octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylpyrazine;octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32O2.C5H6N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-5-4-6-2-3-7-5/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);2-4H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LXQZYPQCIJJIBL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
374.293328459

> <PUBCHEM_MOLECULAR_FORMULA>
C23H38N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
374.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)O.CC1=NC=CN=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)O.CC1=NC=CN=C1

> <PUBCHEM_CACTVS_TPSA>
63.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.293328459

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  17  1
20  21  1
23  25  8
26  27  8
3  23  8
3  26  8
4  25  8
4  27  8

$$$$