84113
  -OEChem-05102418362D

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   11.5263   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3335    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  7  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 13  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  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
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 15 19  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 20  1  0  0  0  0
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 16 54  1  0  0  0  0
 17 21  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 22  1  0  0  0  0
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 18 58  1  0  0  0  0
 19 23  1  0  0  0  0
 19 59  1  0  0  0  0
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 20 24  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 25  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 26  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
84113

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
275

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dodecyl dodecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
dodecanoic acid dodecyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dodecyl dodecanoate

> <PUBCHEM_IUPAC_NAME>
dodecyl dodecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dodecyl dodecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
lauric acid lauryl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H48O2/c1-3-5-7-9-11-13-15-17-19-21-23-26-24(25)22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CYUUZGXOQDCCGH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
10.9

> <PUBCHEM_EXACT_MASS>
368.365430770

> <PUBCHEM_MOLECULAR_FORMULA>
C24H48O2

> <PUBCHEM_MOLECULAR_WEIGHT>
368.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCOC(=O)CCCCCCCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCOC(=O)CCCCCCCCCCC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.365430770

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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

$$$$