92094
  -OEChem-12090815042D

 75 76  0     1  0  0  0  0  0999 V2000
   12.8660   -2.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3962   -0.7396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -2.2638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0000   -2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.5317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5000   -1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000   -1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8660   -0.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    1.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5000    0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7321   -1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7321   -2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000    0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6260   -2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000    2.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5321   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5321   -1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    2.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4174   -2.4758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1077    0.5897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0369    0.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8100    0.8712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9174    1.8543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    1.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6188   -0.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    2.9324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0678   -2.5967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9945   -3.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6073   -4.4183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2344   -3.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0369    3.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9631    4.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9343   -1.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
92094

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAGgAACAAADUSAmAAyBoAABgCAAiBCAAACCAAgIAAAiAAGCIgMJiKGMRqCeCCkwBEIuAfAwPAOAQADAAAIAAACAAYAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-6-chromanol

> <PUBCHEM_IUPAC_NAME>
(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol

> <PUBCHEM_NIST_INCHI>
InChI=1/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1

> <PUBCHEM_CACTVS_XLOGP>
9.5

> <PUBCHEM_EXACT_MASS>
402.349781

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.65294

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=CC(=C1)O)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=CC(=C1)O)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.349781

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
9

> <PUBCHEM_SUBSTANCE_ID>
44422965

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemSpider

> <PUBCHEM_EXT_DATASOURCE_REGID>
83144

> <PUBCHEM_XREF_EXT_ID>
83144

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.chemspider.com

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.chemspider.com/Chemical-Structure.83144.html

> <PUBCHEM_CID_ASSOCIATIONS>
92094  1

> <PUBCHEM_BONDANNOTATIONS>
12  20  5
15  16  8
15  23  8
16  22  8
22  25  8
23  26  8
25  26  8
3  14  5
5  18  5

$$$$