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
   11.5000   -3.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   14.6260   -0.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   14.6144   -3.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   11.1077   -2.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200   -0.5317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0826   -1.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.7872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7879   -0.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3894   -1.3715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9174   -1.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6077   -2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4174   -0.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1077   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0826    0.5463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3923    0.9449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2646   -0.2888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4675   -0.2888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900    1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174    0.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077   -0.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9631   -2.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1900   -3.6668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0369   -3.4398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    0.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.9631    0.6443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826    2.2784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    2.6769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369    1.7563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    2.6033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631    2.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.0000    3.5524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.9324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    3.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    4.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2 26  1  0  0  0  0
  2 75  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  1  0  0  0
  4  6  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  1  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 11  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 13  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 15  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  1  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  2  0  0  0  0
 16 22  2  0  0  0  0
 17 19  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 21  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 24  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  1  0  0  0  0
 23 63  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  2  0  0  0  0
 25 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
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>
29214814

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:47772

> <PUBCHEM_SUBSTANCE_SYNONYM>
(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol
(2R)-3,4-dihydro-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol
8-methyltocol
CHEBI:47772
delta-Tocopherol

> <PUBCHEM_XREF_EXT_ID>
CHEBI:47772

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ebi.ac.uk/chebi/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:47772

> <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

$$$$