12620
  DSViewer          3D                             0

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    6.3855   -1.0580    0.8907 H   0  0  0  0  0  0  0  0  0 41
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   19.0329   -1.0627   -0.8895 H   0  0  0  0  0  0  0  0  0 47
    3.8561   -1.0571   -0.8897 H   0  0  0  0  0  0  0  0  0 48
    3.8561   -1.0562    0.8906 H   0  0  0  0  0  0  0  0  0 49
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M  END
> <PUBCHEM_COMPOUND_CID>
12620

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
docosan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-docosanol

> <PUBCHEM_IUPAC_NAME>
docosan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
docosan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
docosan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NOPFSRXAKWQILS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
10.5

> <PUBCHEM_EXACT_MASS>
326.355

> <PUBCHEM_MOLECULAR_FORMULA>
C22H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
326.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCO

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.355

> <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

$$$$
