12405
  DSViewer          3D                             0

 68 67  0  0  0  0  0  0  0  0999 V2000
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   12.9832   -0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  4
    7.9454   -0.4501    0.0001 C   0  0  0  0  0  0  0  0  0  5
   14.2413    0.4503    0.0001 C   0  0  0  0  0  0  0  0  0  6
    6.6859    0.4382    0.0002 C   0  0  0  0  0  0  0  0  0  7
   15.5008   -0.4379   -0.0000 C   0  0  0  0  0  0  0  0  0  8
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   11.7209    1.0750    0.8903 H   0  0  0  0  0  0  0  0  0 26
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   12.9843   -1.0695   -0.8902 H   0  0  0  0  0  0  0  0  0 28
    9.2025    1.0697    0.8903 H   0  0  0  0  0  0  0  0  0 29
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   14.2407    1.0793    0.8903 H   0  0  0  0  0  0  0  0  0 34
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   16.7608    1.0796   -0.8900 H   0  0  0  0  0  0  0  0  0 39
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    4.1711    1.0700    0.8903 H   0  0  0  0  0  0  0  0  0 43
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   18.0156   -1.0698    0.8899 H   0  0  0  0  0  0  0  0  0 45
   18.0156   -1.0696   -0.8903 H   0  0  0  0  0  0  0  0  0 46
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M  END
> <PUBCHEM_COMPOUND_CID>
12405

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
153

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
docosane

> <PUBCHEM_IUPAC_CAS_NAME>
docosane

> <PUBCHEM_IUPAC_NAME>
docosane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
docosane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
docosane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HOWGUJZVBDQJKV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
11.5

> <PUBCHEM_EXACT_MASS>
310.36

> <PUBCHEM_MOLECULAR_FORMULA>
C22H46

> <PUBCHEM_MOLECULAR_WEIGHT>
310.601

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCC

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.36

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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

$$$$