14985
  -OEChem-05050814422D

 81 82  0     1  0  0  0  0  0999 V2000
    6.0290   -2.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.2751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9350   -2.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4384   -1.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9417   -0.5546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4383   -1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317   -3.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4450    0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4450    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483    1.1659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4450    0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9483    1.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4517    2.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4517    2.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4516    2.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9550    2.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9550    2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583    3.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250   -2.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5168   -2.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5459   -1.3396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -0.8047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8566   -1.2006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3217   -0.5522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3283   -2.0289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0201   -1.6330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4226   -0.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244   -0.2498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8317   -1.1686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5235   -0.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936   -3.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396   -3.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9698   -2.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5550    0.9158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8632    0.5199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3350   -0.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0268    0.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2604    1.7016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9831    0.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1371    0.8515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9069    0.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8383    0.5518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5301    0.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5617    2.6363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    2.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9898    2.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1437    2.5719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9135    1.7259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3416    1.4121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0334    1.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2629    2.3482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    0.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    0.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -3.7543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -3.7543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -2.2173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -3.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9526    2.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5750    2.8801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9574    3.5025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9965    4.0622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1504    4.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9202    3.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2 24  1  0  0  0  0
  2 81  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  6  0  0  0
  4  6  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  9  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  8  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  6  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 12  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 13  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 13 15  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  6  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 21  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 24  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 28  1  0  0  0  0
 21 25  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 24  2  0  0  0  0
 22 29  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 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
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
14985

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAGgAACAAADUSAmAACBoAABgCAAgBAAAACCAAgIAAAiAAECIgMJiKGMBqCeCCkwBEIuAfAwPAOwQADAAAYAACCAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-6-chromanol

> <PUBCHEM_IUPAC_NAME>
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol

> <PUBCHEM_NIST_INCHI>
InChI=1/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1

> <PUBCHEM_CACTVS_XLOGP>
10

> <PUBCHEM_EXACT_MASS>
430.381081

> <PUBCHEM_MOLECULAR_FORMULA>
C29H50O2

> <PUBCHEM_MOLECULAR_WEIGHT>
430.7061

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.381081

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
12216799

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ZINC

> <PUBCHEM_EXT_DATASOURCE_REGID>
ZINC04095858

> <PUBCHEM_SUBSTANCE_COMMENT>
<a target=_blank href="http://www.acros.be/DesktopModules/Acros_Search_Results/Acros_Search_Results.aspx?search_type=CatalogSearch&SearchString=42103">Acros Organics 42103</A>

> <PUBCHEM_SUBSTANCE_SYNONYM>
59-02-9
ZINC04095858

> <PUBCHEM_GENERIC_REGISTRY_NAME>
59-02-9

> <PUBCHEM_XREF_EXT_ID>
ZINC04095858

> <PUBCHEM_EXT_DATASOURCE_URL>
http://zinc.docking.org/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://zinc.docking.org/srchdb.pl?zinc=4095858

> <PUBCHEM_CID_ASSOCIATIONS>
14985  1

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  19  8
14  20  8
16  23  6
19  24  8
20  22  8
22  24  8
3  11  6
7  17  6

$$$$