90785
  DSViewer          3D                             0

 42 43  0  0  0  0  0  0  0  0999 V2000
    1.1710    2.2236    0.4144 O   0  0  0  0  0  0  0  0  0  1
    5.9068    0.6572    0.4081 C   0  0  3  0  0  0  0  0  0  2
    7.2954    0.9221   -0.1856 C   0  0  3  0  0  0  0  0  0  3
    4.8302    1.5573   -0.1913 C   0  0  0  0  0  0  0  0  0  4
    3.4950    1.4763    0.5500 C   0  0  3  0  0  0  0  0  0  5
    5.8083   -0.8268    0.0689 C   0  0  0  0  0  0  0  0  0  6
    8.0851   -0.2196    0.4551 C   0  0  0  0  0  0  0  0  0  7
    7.2022   -1.4403    0.0131 C   0  0  0  0  0  0  0  0  0  8
    3.1392    0.0058    0.9031 C   0  0  0  0  0  0  0  0  0  9
    2.4087    2.2546   -0.2968 C   0  0  0  0  0  0  0  0  0 10
    4.7137   -1.5584   -0.2240 C   0  0  0  0  0  0  0  0  0 11
    3.2803   -1.0504   -0.1815 C   0  0  0  0  0  0  0  0  0 12
    7.2771    0.7366   -1.7259 C   0  0  0  0  0  0  0  0  0 13
    2.1832    1.6831   -1.7189 C   0  0  0  0  0  0  0  0  0 14
    2.8623    3.7191   -0.4515 C   0  0  0  0  0  0  0  0  0 15
    4.9115   -2.9991   -0.6079 C   0  0  0  0  0  0  0  0  0 16
    5.9836    0.7981    1.4954 H   0  0  0  0  0  0  0  0  0 17
    7.6721    1.9255    0.0576 H   0  0  0  0  0  0  0  0  0 18
    5.1828    2.5882   -0.1578 H   0  0  0  0  0  0  0  0  0 19
    4.6692    1.2613   -1.2279 H   0  0  0  0  0  0  0  0  0 20
    3.5794    1.9901    1.5173 H   0  0  0  0  0  0  0  0  0 21
    9.0969   -0.2861    0.0552 H   0  0  0  0  0  0  0  0  0 22
    8.1282   -0.1231    1.5399 H   0  0  0  0  0  0  0  0  0 23
    7.2996   -2.2761    0.7059 H   0  0  0  0  0  0  0  0  0 24
    7.4534   -1.7717   -0.9945 H   0  0  0  0  0  0  0  0  0 25
    3.7839   -0.2925    1.7297 H   0  0  0  0  0  0  0  0  0 26
    2.0995   -0.0048    1.2304 H   0  0  0  0  0  0  0  0  0 27
    2.6085   -1.8814    0.0335 H   0  0  0  0  0  0  0  0  0 28
    3.0225   -0.6144   -1.1466 H   0  0  0  0  0  0  0  0  0 29
    8.2719    0.9292   -2.1274 H   0  0  0  0  0  0  0  0  0 30
    6.5660    1.4346   -2.1680 H   0  0  0  0  0  0  0  0  0 31
    6.9804   -0.2844   -1.9659 H   0  0  0  0  0  0  0  0  0 32
    3.1224    1.7019   -2.2717 H   0  0  0  0  0  0  0  0  0 33
    1.4426    2.2888   -2.2412 H   0  0  0  0  0  0  0  0  0 34
    1.8258    0.6559   -1.6458 H   0  0  0  0  0  0  0  0  0 35
    3.8072    3.7519   -0.9939 H   0  0  0  0  0  0  0  0  0 36
    2.9941    4.1652    0.5342 H   0  0  0  0  0  0  0  0  0 37
    2.1070    4.2775   -1.0046 H   0  0  0  0  0  0  0  0  0 38
    3.9441   -3.4567   -0.8143 H   0  0  0  0  0  0  0  0  0 39
    5.3969   -3.5304    0.2107 H   0  0  0  0  0  0  0  0  0 40
    5.5371   -3.0556   -1.4988 H   0  0  0  0  0  0  0  0  0 41
    0.4904    2.7358   -0.0873 H   0  0  0  0  0  0  0  0  0 42
  1 10  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  6  1  0  0  0
  2 17  1  0  0  0
  3  7  1  0  0  0
  3 13  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 21  1  0  0  0
  6  8  1  0  0  0
  6 11  2  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 12  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 14  1  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 28  1  0  0  0
 12 29  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>
90785

> <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>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAABAAAAACAAAAAGgAACAAADUSAgAACAAAAAgCAAgBAAAAAAAAgAAAACAAAAAgAAAIAAAAAQAAEgAAIAAOAwPAOgAAAAAAAAAAAAAAAAAAAAAAACAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl)-2-propanol

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,8-dimethyl-1,2,3,3a,4,5,6,7-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/h11-12,14,16H,5-9H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
LGOFSGDSFQNIAT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
222.198

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
222.366

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2=C(CCC(CC12)C(C)(C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2=C(CCC(CC12)C(C)(C)O)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  3
3  18  3
5  21  3

$$$$
