91748522
  DSViewer          3D                             0

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    4.3115    0.5297   -0.2800 C   0  0  3  0  0  0  0  0  0  2
    4.2654   -0.8592    0.2610 C   0  0  3  0  0  0  0  0  0  3
    6.4438   -0.3051    0.3908 C   0  0  3  0  0  0  0  0  0  4
    5.7365    1.0325    0.0308 C   0  0  0  0  0  0  0  0  0  5
    5.6072   -1.3804   -0.3134 C   0  0  0  0  0  0  0  0  0  6
    3.2098    1.5044    0.2039 C   0  0  2  0  0  0  0  0  0  7
    7.9593   -0.3091    0.1252 C   0  0  0  0  0  0  0  0  0  8
    3.0656   -1.7328   -0.1767 C   0  0  0  0  0  0  0  0  0  9
    1.8018    0.9154    0.0156 C   0  0  0  0  0  0  0  0  0 10
    1.8558   -1.2625   -1.0644 C   0  0  0  0  0  0  0  0  0 11
    1.6747    0.2674   -1.3311 C   0  0  0  0  0  0  0  0  0 12
    3.3730    2.8142   -0.5901 C   0  0  0  0  0  0  0  0  0 13
    8.5469   -1.6665    0.5532 C   0  0  0  0  0  0  0  0  0 14
    8.6203    0.8136    0.9469 C   0  0  0  0  0  0  0  0  0 15
    3.0738   -3.0016    0.2048 C   0  0  0  0  0  0  0  0  0 16
    4.2632    0.3722   -1.3683 H   0  0  0  0  0  0  0  0  0 17
    4.3588   -0.8856    1.3551 H   0  0  0  0  0  0  0  0  0 18
    6.2714   -0.4782    1.4601 H   0  0  0  0  0  0  0  0  0 19
    6.1930    1.5066   -0.8380 H   0  0  0  0  0  0  0  0  0 20
    5.7424    1.7280    0.8700 H   0  0  0  0  0  0  0  0  0 21
    5.8488   -2.3930    0.0098 H   0  0  0  0  0  0  0  0  0 22
    5.6606   -1.3230   -1.4006 H   0  0  0  0  0  0  0  0  0 23
    3.3277    1.7122    1.2774 H   0  0  0  0  0  0  0  0  0 24
    1.6192    0.1703    0.7899 H   0  0  0  0  0  0  0  0  0 25
    1.0655    1.7148    0.0990 H   0  0  0  0  0  0  0  0  0 26
    1.9615   -1.7476   -2.0347 H   0  0  0  0  0  0  0  0  0 27
    0.9453   -1.6141   -0.5791 H   0  0  0  0  0  0  0  0  0 28
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    4.3619    3.2326   -0.4024 H   0  0  0  0  0  0  0  0  0 33
    8.4232    0.6531    2.0068 H   0  0  0  0  0  0  0  0  0 34
    8.2099    1.7766    0.6432 H   0  0  0  0  0  0  0  0  0 35
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    8.0848   -2.4631   -0.0298 H   0  0  0  0  0  0  0  0  0 39
    3.9018   -3.3864    0.8001 H   0  0  0  0  0  0  0  0  0 40
    2.2525   -3.6606   -0.0767 H   0  0  0  0  0  0  0  0  0 41
    9.1985   -0.1019   -1.4106 H   0  0  0  0  0  0  0  0  0 42
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  2  5  1  0  0  0
  2  7  1  0  0  0
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  3  6  1  0  0  0
  3  9  1  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
91748522

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
279

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAABgAAAADAAAAAGgAACAAADUSAgAACAAAAAgCAAgBCAAAAAAAgAAAAAAAAAAgAAAIAAQAAQAAEgAAAAAGAwPAOgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4S)-4-methyl-8-methylene-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-2-yl]propan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(4S)-4-methyl-8-methylene-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-2-yl]-2-propanol

> <PUBCHEM_IUPAC_NAME>
2-[(4S)-4-methyl-8-methylidene-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-2-yl]propan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4S)-4-methyl-8-methylidene-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-2-yl]propan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4S)-4-methyl-8-methylene-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-2-yl]propan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-10-6-5-7-11(2)14-9-12(8-13(10)14)15(3,4)16/h11-14,16H,1,5-9H2,2-4H3/t11-,12?,13?,14?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VCECLBDDLTXHHP-YWLNHKIPSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
222.198

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
222.366

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCC(=C)C2C1CC(C2)C(C)(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CCCC(=C)C2C1CC(C2)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>
1

> <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  5  3
3  9  3
4  8  3
7  13  6

$$$$
