44146847
  -OEChem-04262401412D

 69 68  0     1  0  0  0  0  0999 V2000
    9.8755   10.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    5.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0323    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8983    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7643    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3755   10.9030    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3002    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3755   10.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6304    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094   11.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4964    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3624    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4964    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3624    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4964    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3624    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3624    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2284    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2284    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6304    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826    6.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    6.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6337    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4308    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2968    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7677    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3658    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1629    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9371   10.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6988    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9581   10.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4831   11.5135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0289    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2318    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8327    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0357    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8194   11.9399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9725   11.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1994   10.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4964    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9730    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5745    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8858    6.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2843    5.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7518    4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1504    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1070    6.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7084    7.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8993    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1504    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7518    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7654    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7654    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9404    8.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0934    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3204    6.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    6.7082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    5.8856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903    6.7082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 22  1  0  0  0  0
  2 65  1  0  0  0  0
  3 22  2  0  0  0  0
  4 26  1  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 10  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 12  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 14  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
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 12 15  1  0  0  0  0
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 13 22  1  0  0  0  0
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 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 20  2  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 17 19  1  0  0  0  0
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 17 52  1  0  0  0  0
 18 23  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 25  1  0  0  0  0
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 19 56  1  0  0  0  0
 20 21  1  0  0  0  0
 20 57  1  0  0  0  0
 21 24  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 23 24  2  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44146847

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
303

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAEiQAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyloxirane;(9Z,12Z)-octadeca-9,12-dienoic acid;oxirane

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyloxirane;(9Z,12Z)-octadeca-9,12-dienoic acid;oxirane

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyloxirane;(9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoic acid;oxirane

> <PUBCHEM_IUPAC_NAME>
2-methyloxirane;(9Z,12Z)-octadeca-9,12-dienoic acid;oxirane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyloxirane;(9Z,12Z)-octadeca-9,12-dienoic acid;oxirane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethylene oxide;(9Z,12Z)-octadeca-9,12-dienoic acid;propylene oxide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32O2.C3H6O.C2H4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-2-4-3;1-2-3-1/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3H,2H2,1H3;1-2H2/b7-6-,10-9-;;

> <PUBCHEM_IUPAC_INCHIKEY>
NVRUZSDVLBZDGW-JFHYDWJLSA-N

> <PUBCHEM_EXACT_MASS>
382.30830982

> <PUBCHEM_MOLECULAR_FORMULA>
C23H42O4

> <PUBCHEM_MOLECULAR_WEIGHT>
382.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)O.CC1CO1.C1CO1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CC1CO1.C1CO1

> <PUBCHEM_CACTVS_TPSA>
62.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.30830982

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  14  3

$$$$