53855231
  -OEChem-04232403582D

 53 53  0     1  0  0  0  0  0999 V2000
    7.3671   -0.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   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
   13.0632    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
   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
   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
   17.3933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    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
    6.4287   -0.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055   -0.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.8637    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666    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
   12.6647   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4617   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3278    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5307    1.2250    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
   14.3967   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1938   -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
   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
   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
   17.9494   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7963   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5694    0.7869    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
  2 20  1  0  0  0  0
  2 53  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  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
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  2  3  0  0  0
  7 26  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 20  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53855231

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
299

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgABBIAIQACUAAEwAAIIAOI7KzAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-17(21-16)14-12-15-18(19)20/h11,13,16-17H,2-10,12,14-15H2,1H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
GSQCTTUDGDWBSH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
296.23514488

> <PUBCHEM_MOLECULAR_FORMULA>
C18H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
296.4

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

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

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.23514488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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

$$$$