NMPC 1087-Glycidol stearate (62642)
 OpenBabel01112405393D

 64 64  0  0  1  0  0  0  0  0999 V2000
   -0.0302    0.6606    0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900   -0.0701   -0.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794    1.8214   -1.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0540   -2.0337    1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4130   -1.3937    1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9363   -1.4387    2.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8375   -1.5866    3.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7368    0.0585    2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0065   -3.0645    3.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066    0.3489    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1045   -3.7493    2.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043   -0.3613    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4791   -3.1037    3.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248    0.1152    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9742   -3.1860    4.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503   -0.5402    0.0800 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4030    1.5620    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463   -0.5770   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1832   -4.6220    4.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -0.7452   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675    1.9079   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1896   -5.4199    4.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587    1.2394   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5720   -4.7866    4.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0930   -3.1167    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8275   -1.9192    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1627   -1.8072    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942   -0.3232    1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1402   -1.5922    3.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108   -1.9959    2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7623   -1.0307    3.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1110   -1.1298    3.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6534    0.6171    2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0031    0.4512    2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2166   -3.1471    4.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0656   -3.6076    3.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0925    0.0465    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042    1.4311    0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1364   -4.8122    3.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8529   -3.7294    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104   -1.4464    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067   -0.2253   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1972   -3.5735    2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4562   -2.0525    2.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0506    0.0282    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867   -0.5733    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9042   -2.6164    4.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2697   -2.6819    5.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -0.8323    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    2.2357    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    1.7806    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.8813    0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644   -0.8186   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5179   -4.5921    6.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2267   -5.1579    4.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840   -1.8117   -1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004   -0.4388   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401    1.6949   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949    2.9883   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2603   -6.4335    4.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8347   -5.5330    3.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9493   -4.6789    5.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2726   -5.4090    3.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5638   -3.7978    3.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  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
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 17  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 19  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 49  1  1  0  0  0
 17 21  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 22  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 23  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 24  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
62642

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
291

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAABABIAAAACAAAFAAACAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
oxiran-2-ylmethyl octadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic acid 2-oxiranylmethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
oxiran-2-ylmethyl octadecanoate

>  <PUBCHEM_IUPAC_NAME>
oxiran-2-ylmethyl octadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
oxiran-2-ylmethyl octadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic acid glycidyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h20H,2-19H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OUQGOXCIUOCDNN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
8.2

>  <PUBCHEM_EXACT_MASS>
340.29774513

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H40O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
340.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC1CO1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC1CO1

>  <PUBCHEM_CACTVS_TPSA>
38.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.29774513

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
16  20  3

$$$$
