53644883
  -OEChem-04252416432D

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    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8671    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7953    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0632    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5273    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2594    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1254    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7235    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7365   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4617   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0598    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2628    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9326   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7297   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5957    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7987    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1288   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9258   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7919    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9948    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8608   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6579   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5239    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7269    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5929   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3899   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2560    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4589    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3249   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1220   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8995    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1264    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2795    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
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  2 68  1  0  0  0  0
  3 24  2  0  0  0  0
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  4  6  1  0  0  0  0
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  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
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  7  9  2  3  0  0  0
  7 31  1  0  0  0  0
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  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
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 21 57  1  0  0  0  0
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 22 60  1  0  0  0  0
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 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53644883

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
365

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgABBIAIQACUAAEwAAIIAOI7KzAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3-heptadec-1-enyloxiran-2-yl)butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3-heptadec-1-enyl-2-oxiranyl)butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3-heptadec-1-enyloxiran-2-yl)butanoic acid

> <PUBCHEM_IUPAC_NAME>
4-(3-heptadec-1-enyloxiran-2-yl)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3-heptadec-1-enyloxiran-2-yl)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3-heptadec-1-enyloxiran-2-yl)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-22(26-21)19-17-20-23(24)25/h16,18,21-22H,2-15,17,19-20H2,1H3,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
AIPRTSNQJUMHEW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.5

> <PUBCHEM_EXACT_MASS>
366.31339520

> <PUBCHEM_MOLECULAR_FORMULA>
C23H42O3

> <PUBCHEM_MOLECULAR_WEIGHT>
366.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC=CC1C(O1)CCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC=CC1C(O1)CCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.31339520

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  6  3
5  7  3
7  9  1

$$$$