52936713
  -OEChem-05142403562D

 63 66  0     1  0  0  0  0  0999 V2000
    9.2957   -2.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0388    0.0490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0388   -0.9510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9851    0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851   -1.2557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0878   -1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5687   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0878    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0388    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9049    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526    2.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7709    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9049    2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094    2.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8584    2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6369    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7709    3.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6369    2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0399   -1.8010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5224    0.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7340    0.9207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5976   -1.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5508   -1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   -1.8264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0295   -0.8657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0295   -0.0362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    0.1596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174   -0.2389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9024   -2.3341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826   -1.5290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8488    2.4520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9188    1.9151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2647    0.1117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1422    2.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -0.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174   -1.1049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7709    0.4290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3679    2.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608    1.1957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9383    3.2809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -2.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826   -2.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976    2.7803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1739    1.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7709    3.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1739    2.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -1.9710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  1  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 30  1  1  0  0  0
  4  7  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 21  1  0  0  0  0
 16 45  1  0  0  0  0
 17 22  2  0  0  0  0
 17 46  1  0  0  0  0
 18 23  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 25  1  0  0  0  0
 19 49  1  0  0  0  0
 20 26  2  0  0  0  0
 20 50  1  0  0  0  0
 21 24  2  0  0  0  0
 21 51  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 23 28  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 27  2  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52936713

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYIAAAAwYAAAAAAQAAABQAAAGgAACAAADxSgmAIyAIAAAgCAAiBCAAACAAAgAAAIiAAAAIgIMCKAERCAYAAkgAAIiAeAwPAPgAAAAAAAAAAAAAAAAAAAAIAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylvinyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,3<I>a</I><I>R</I>,6<I>a</I><I>R</I>)-5-hexyl-4-phenyl-3<I>a</I>-(1-phenylethenyl)-2,3,6,6<I>a</I>-tetrahydro-1<I>H</I>-pentalen-1-ol

> <PUBCHEM_IUPAC_NAME>
(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylvinyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26+,28-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZFXMYHPLTQTTFW-REUBFRLUSA-N

> <PUBCHEM_XLOGP3_AA>
7.7

> <PUBCHEM_EXACT_MASS>
386.260965704

> <PUBCHEM_MOLECULAR_FORMULA>
C28H34O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC1=C(C2(CCC(C2C1)O)C(=C)C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC1=C([C@@]2(CC[C@H]([C@@H]2C1)O)C(=C)C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.260965704

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  1  5
12  16  8
12  17  8
13  19  8
13  20  8
16  21  8
17  22  8
19  25  8
2  10  5
20  26  8
21  24  8
22  24  8
25  27  8
26  27  8
3  30  5

$$$$