NMPC 979-Docosyl octyl ether (87077486)
 OpenBabel01112405043D

 93 92  0  0  0  0  0  0  0  0999 V2000
    0.8593   -0.4461    0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7245    7.9527   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943    7.9639   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038    8.4756   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730    7.0436   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8309    9.9063   -1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838    5.5930   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2853   10.8607   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878    5.1202    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8117   10.9114   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    5.2357    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407   11.4072   -1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487    4.3512   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9824   12.8276   -2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989    2.8971   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783   13.8381   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    2.3131    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964   13.9330   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    1.9010    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6222   14.4176   -2.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    0.9116    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722   -2.6289   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -1.8971   -2.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1658   15.7990   -2.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -2.1091    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -1.8619   -2.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628   -0.6470    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1688   -3.2275   -2.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3900   16.8710   -1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783   -4.2501   -3.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333   -3.8111   -4.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715    8.5428    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147    6.9489    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979    8.9725   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035    7.6814    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956    8.4150   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0275    7.8324   -2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273    7.3540   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852    7.1402   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954   10.2249   -2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7431    9.9575   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1709    5.4714   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955    4.9566   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   11.8561   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742   10.5757    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516    5.6908    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9335    4.0987    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1055   11.5420    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266    9.9299   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    6.2697    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513    4.9892    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5298   11.3526   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970   10.7385   -2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504    4.7102   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    4.4312   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3953   13.1134   -3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8973   12.8621   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    2.8054   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    2.3214   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9554   14.8165   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184   13.5790   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705    3.0098    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348    1.4931    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1148   14.5901    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3077   12.9584   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    2.8113    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    1.4752    2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6997   14.4393   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4885   13.6979   -2.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    1.2060   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    0.9168    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226   -3.6943   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -2.5688   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -2.3707   -3.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795   -0.8707   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7197   16.0606   -3.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077   15.7801   -2.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960   -2.2311    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -2.7056    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394   -1.3516   -3.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121   -1.2365   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -0.0251   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666   -0.3889    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -3.0727   -2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580   -3.6570   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975   -5.1916   -3.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072   -4.4719   -3.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4429   16.9034   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1129   17.8522   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7844   16.6955   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069   -3.6191   -4.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672   -4.5963   -5.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -2.9042   -4.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3  5  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  6  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  7  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  8  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7  9  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 10  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 11  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 12  1  0  0  0  0
 10 48  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 16  1  0  0  0  0
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 15 17  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 16 18  1  0  0  0  0
 16 60  1  0  0  0  0
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 20 24  1  0  0  0  0
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 22 25  1  0  0  0  0
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 27 82  1  0  0  0  0
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 28 30  1  0  0  0  0
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 28 85  1  0  0  0  0
 29 88  1  0  0  0  0
 29 89  1  0  0  0  0
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 30 31  1  0  0  0  0
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 30 87  1  0  0  0  0
 31 91  1  0  0  0  0
 31 92  1  0  0  0  0
 31 93  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
87077486

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
288

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
28

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-octoxydocosane

>  <PUBCHEM_IUPAC_CAS_NAME>
1-octoxydocosane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-octoxydocosane

>  <PUBCHEM_IUPAC_NAME>
1-octoxydocosane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-octoxydocosane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-octoxydocosane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H62O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-31-29-27-25-10-8-6-4-2/h3-30H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OTMSWDYVEWJAKI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
14.5

>  <PUBCHEM_EXACT_MASS>
438.480066597

>  <PUBCHEM_MOLECULAR_FORMULA>
C30H62O

>  <PUBCHEM_MOLECULAR_WEIGHT>
438.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCOCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCOCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.480066597

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <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

$$$$
