NMPC 999-Eicosanoic acid methyl ester (14259)
 OpenBabel01112405143D

 65 64  0  0  0  0  0  0  0  0999 V2000
    0.9976   -0.7456   -0.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993   -1.9591    1.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9015    4.9184   -2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3564    3.5981   -2.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4341    6.1167   -2.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259    3.5510   -2.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9159    6.0437   -4.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824    3.6835   -1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4447    6.0478   -4.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461    2.5331   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0614    7.3257   -3.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620    1.1701   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5905    8.5863   -4.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359    1.0911   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9846    8.5950   -6.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    1.2337    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5000    8.5890   -6.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889    0.0664    1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2234    9.7804   -5.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -1.3048    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7361   11.1128   -6.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -1.4176    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -0.4327   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9941    4.8720   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6070    5.0611   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6996    3.4265   -3.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7830    2.7683   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7741    7.0435   -2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3403    6.1994   -2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987    4.3429   -3.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    2.6217   -3.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4856    6.8744   -4.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5269    5.1471   -4.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856    4.6350   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    3.7410   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7393    5.9110   -5.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8683    5.1811   -3.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381    2.5170   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    2.7152    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1525    7.2449   -3.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8227    7.4219   -2.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842    0.9538   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566    0.3836   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9904    9.4673   -4.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5029    8.6916   -4.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    1.8647   -1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495    0.1519   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5346    9.4683   -6.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5470    7.7329   -6.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    2.1692    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    1.3444    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6949    8.5767   -7.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9346    7.6609   -5.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    0.0573    1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750    0.2495    2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2972    9.6840   -5.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1093    9.7682   -4.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255   -1.5350   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -2.0865    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8506   11.1469   -7.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3122   11.9345   -5.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6831   11.2892   -5.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711    0.4390   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910   -0.1664    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753   -1.2761   -0.5247 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 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 19  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 20  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 21  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 22  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
14259

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
238

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl icosanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
eicosanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl icosanoate

>  <PUBCHEM_IUPAC_NAME>
methyl icosanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl icosanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
arachidic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QGBRLVONZXHAKJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
10.1

>  <PUBCHEM_EXACT_MASS>
326.318480578

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H42O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
326.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.318480578

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <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

$$$$
