72607
  DSViewer          3D                             0

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.4389    3.1658    0.3264 O   0  0  0  0  0  0  0  0  0  1
    3.1566    0.8237    0.3185 C   0  0  2  0  0  0  0  0  0  2
    5.7441    0.4327   -0.0341 C   0  0  0  0  0  0  0  0  0  3
    5.8803   -0.8970   -0.0693 C   0  0  0  0  0  0  0  0  0  4
    4.5119    1.2814   -0.2848 C   0  0  0  0  0  0  0  0  0  5
    7.0793    1.0561    0.1932 C   0  0  1  0  0  0  0  0  0  6
    4.8531   -1.9547   -0.3757 C   0  0  1  0  0  0  0  0  0  7
    2.6633   -0.5453   -0.1775 C   0  0  0  0  0  0  0  0  0  8
    3.4794   -1.7654    0.2770 C   0  0  0  0  0  0  0  0  0  9
    7.3183   -1.3041    0.2032 C   0  0  0  0  0  0  0  0  0 10
    7.7811   -0.0533    0.9790 C   0  0  0  0  0  0  0  0  0 11
    2.0877    1.8625   -0.1315 C   0  0  0  0  0  0  0  0  0 12
    7.7512    1.1989   -1.1900 C   0  0  0  0  0  0  0  0  0 13
    4.6471   -2.0315   -1.9066 C   0  0  0  0  0  0  0  0  0 14
    0.7126    1.4812    0.4553 C   0  0  0  0  0  0  0  0  0 15
    1.9937    1.8799   -1.6735 C   0  0  0  0  0  0  0  0  0 16
    3.2146    0.8142    1.4169 H   0  0  0  0  0  0  0  0  0 17
    4.3782    1.3417   -1.3649 H   0  0  0  0  0  0  0  0  0 18
    4.7205    2.2749    0.1121 H   0  0  0  0  0  0  0  0  0 19
    7.0596    2.0348    0.6898 H   0  0  0  0  0  0  0  0  0 20
    5.2739   -2.9145   -0.0484 H   0  0  0  0  0  0  0  0  0 21
    1.6410   -0.6785    0.1764 H   0  0  0  0  0  0  0  0  0 22
    2.6716   -0.5269   -1.2673 H   0  0  0  0  0  0  0  0  0 23
    2.8876   -2.6561    0.0658 H   0  0  0  0  0  0  0  0  0 24
    3.6338   -1.6777    1.3525 H   0  0  0  0  0  0  0  0  0 25
    7.3790   -2.2071    0.8106 H   0  0  0  0  0  0  0  0  0 26
    7.8840   -1.4462   -0.7175 H   0  0  0  0  0  0  0  0  0 27
    8.8648    0.0585    0.9474 H   0  0  0  0  0  0  0  0  0 28
    7.4482   -0.0804    2.0166 H   0  0  0  0  0  0  0  0  0 29
    8.7351    1.6526   -1.0714 H   0  0  0  0  0  0  0  0  0 30
    7.1352    1.8304   -1.8302 H   0  0  0  0  0  0  0  0  0 31
    7.8582    0.2146   -1.6458 H   0  0  0  0  0  0  0  0  0 32
    3.9044   -2.7956   -2.1359 H   0  0  0  0  0  0  0  0  0 33
    5.5909   -2.2869   -2.3883 H   0  0  0  0  0  0  0  0  0 34
    4.3006   -1.0663   -2.2760 H   0  0  0  0  0  0  0  0  0 35
    0.4338    0.4853    0.1113 H   0  0  0  0  0  0  0  0  0 36
   -0.0360    2.2017    0.1258 H   0  0  0  0  0  0  0  0  0 37
    0.7674    1.4869    1.5439 H   0  0  0  0  0  0  0  0  0 38
    1.7253    0.8865   -2.0329 H   0  0  0  0  0  0  0  0  0 39
    2.9569    2.1697   -2.0935 H   0  0  0  0  0  0  0  0  0 40
    1.2324    2.5958   -1.9836 H   0  0  0  0  0  0  0  0  0 41
    1.7436    3.8108    0.0320 H   0  0  0  0  0  0  0  0  0 42
  1 12  1  0  0  0
  1 42  1  0  0  0
  2  5  1  0  0  0
  2  8  1  0  0  0
  2 12  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  4  7  1  0  0  0
  4 10  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  6 11  1  0  0  0
  6 13  1  0  0  0
  6 20  1  0  0  0
  7  9  1  0  0  0
  7 14  1  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 15  1  0  0  0
 12 16  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72607

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
301

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAABAAAAADAAAAAGgAACAAADUSAgAACAAAAAgCAAgBAAAAAAAAgAAAACAAAAAgAAAIAAAAAQAAEgAAIAAOAwPAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(3R,5S,8R)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(3R,5S,8R)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]-2-propanol

> <PUBCHEM_IUPAC_NAME>
2-[(3R,5S,8R)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3R,5S,8R)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(3R,5S,8R)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TWVJWDMOZJXUID-UTUOFQBUSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
222.198

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
222.366

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(CC2=C1CCC2C)C(C)(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@@H](CC2=C1CC[C@H]2C)C(C)(C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2  17  5
6  13  6
7  14  6

$$$$