54072737
  -OEChem-05042407292D

 62 62  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
   13.0632    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
   13.9292    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
    4.2690    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
   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
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8574    0.7500    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
   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
   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
   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
   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
    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
   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
   17.8608   -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
   21.1674    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3944    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5474    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
  2 22  1  0  0  0  0
  2 62  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  2  3  0  0  0
  7 29  1  0  0  0  0
  8 16  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 22  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 23 24  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54072737

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
338

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgABBIAIQACUAAEwAAIIAOI7KzAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23/h14,16,19-20H,2-13,15,17-18H2,1H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
MHPNHXHQOGNEPU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
338.28209507

> <PUBCHEM_MOLECULAR_FORMULA>
C21H38O3

> <PUBCHEM_MOLECULAR_WEIGHT>
338.5

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

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

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.28209507

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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

$$$$