70675592
  -OEChem-05132406472D

 50 49  0     1  0  0  0  0  0999 V2000
   12.3353    2.9594    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.4693    3.4594    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.6032    1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.5406    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8090   -1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -4.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -4.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    2.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052    3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712    2.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7372    3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6032    2.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -2.2591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -0.9580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -1.6482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.5914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -3.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -1.6232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856   -0.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -4.2083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -4.6960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    0.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645   -0.1482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -2.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734   -4.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531   -0.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516    0.5671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    1.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    1.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    2.0671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702    3.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    2.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5377    2.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4037    3.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066    3.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    4.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    2.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2697    2.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1357    3.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3387    3.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 21  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  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 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70675592

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MCAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCAgAAACAAAAACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIyMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(Z)-13-cyclopent-2-en-1-yltridec-6-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;(Z)-13-(1-cyclopent-2-enyl)-6-tridecenoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(<I>Z</I>)-13-cyclopent-2-en-1-yltridec-6-enoate

> <PUBCHEM_IUPAC_NAME>
sodium;(Z)-13-cyclopent-2-en-1-yltridec-6-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(Z)-13-cyclopent-2-en-1-yltridec-6-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(Z)-13-cyclopent-2-en-1-yltridec-6-enoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30O2.Na/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17;/h2,4,11,14,17H,1,3,5-10,12-13,15-16H2,(H,19,20);/q;+1/p-1/b4-2-;

> <PUBCHEM_IUPAC_INCHIKEY>
ATCANPPRKJECTR-MKHFZPSSSA-M

> <PUBCHEM_EXACT_MASS>
300.20652445

> <PUBCHEM_MOLECULAR_FORMULA>
C18H29NaO2

> <PUBCHEM_MOLECULAR_WEIGHT>
300.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(C=C1)CCCCCCC=CCCCCC(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(C=C1)CCCCCC/C=C\CCCCC(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
40.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.20652445

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  2  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  5  3

$$$$