NMPC 998-Eicosanoic acid ethyl ester (29009)
 OpenBabel01112405143D

 68 67  0  0  0  0  0  0  0  0999 V2000
    1.0226   -0.3206    0.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    1.1231    2.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9226   -0.9959   -5.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3767   -1.8170   -4.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4456   -1.5424   -6.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465   -1.7883   -4.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9263   -2.9771   -6.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125   -0.3635   -3.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4552   -3.0753   -6.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792    0.2636   -2.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0732   -2.2417   -8.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -0.5161   -1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6032   -2.6911   -9.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -0.6006   -1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9989   -4.1357   -9.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    0.7801   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5141   -4.3551   -9.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    1.4456    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2389   -3.4848  -10.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    0.6069    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7560   -3.7414  -12.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251    0.4997    1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370   -0.2078    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -0.6928   -1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0154   -0.9746   -5.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6305    0.0555   -5.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -2.8559   -4.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8062   -1.4417   -3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7862   -0.8775   -7.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533   -1.5126   -6.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161   -2.2275   -5.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993   -2.4406   -3.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4946   -3.3535   -7.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5358   -3.6508   -6.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    0.2769   -4.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -0.3759   -4.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7472   -4.1261   -7.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8794   -2.7530   -5.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724    0.3252   -2.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484    1.3055   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1643   -2.2907   -8.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8337   -1.1808   -7.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -1.5295   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662   -0.0488   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0020   -2.0051  -10.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5155   -2.5933   -9.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -1.0902   -2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -1.2663   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5503   -4.4241  -10.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5603   -4.8231   -9.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    1.4491   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    0.6938   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7112   -5.4120  -10.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9463   -4.1684   -8.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    1.6722    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    2.4112    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3131   -3.6917  -10.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1214   -2.4221  -10.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176   -0.3905    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    1.1059    2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8765   -4.7970  -12.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3298   -3.1407  -12.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7016   -3.4753  -12.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578    0.8364    0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521   -0.8210    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -0.0681   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337   -0.6557   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -1.7173   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  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 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 21  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 22  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 23 24  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
29009

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
250

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl icosanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
eicosanoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl icosanoate

>  <PUBCHEM_IUPAC_NAME>
ethyl icosanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl icosanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
arachidic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h3-21H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YBKSMWBLSBAFBQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
10

>  <PUBCHEM_EXACT_MASS>
340.334130642

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H44O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
340.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OCC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.334130642

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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

$$$$
