6432543
  DSViewer          3D                             0

 42 44  0  0  0  0  0  0  0  0999 V2000
    3.7845    2.4275   -0.8812 O   0  0  0  0  0  0  0  0  0  1
    4.8439   -1.3140   -0.4752 C   0  0  3  0  0  0  0  0  0  2
    5.6492   -1.7432    0.8116 C   0  0  0  0  0  0  0  0  0  3
    6.1540   -0.6280   -0.2688 C   0  0  3  0  0  0  0  0  0  4
    3.4362   -0.6062   -0.6215 C   0  0  3  0  0  0  0  0  0  5
    3.0039    0.5028    0.3703 C   0  0  3  0  0  0  0  0  0  6
    6.2501    0.9290   -0.0018 C   0  0  0  0  0  0  0  0  0  7
    2.2297   -1.6021   -0.4408 C   0  0  2  0  0  0  0  0  0  8
    3.7919    1.8305    0.4152 C   0  0  1  0  0  0  0  0  0  9
    1.5488    0.7558   -0.1182 C   0  0  0  0  0  0  0  0  0 10
    5.2487    1.7077    0.9045 C   0  0  0  0  0  0  0  0  0 11
    6.3853   -3.0862    0.6732 C   0  0  0  0  0  0  0  0  0 12
    5.3167   -1.2781    2.2578 C   0  0  0  0  0  0  0  0  0 13
    1.0569   -0.6313   -0.6889 C   0  0  0  0  0  0  0  0  0 14
    2.1057   -2.2321    0.9776 C   0  0  0  0  0  0  0  0  0 15
    3.0636    2.7567    1.4063 C   0  0  0  0  0  0  0  0  0 16
    4.9474   -2.0890   -1.2461 H   0  0  0  0  0  0  0  0  0 17
    6.9336   -1.0178   -0.9378 H   0  0  0  0  0  0  0  0  0 18
    3.3883   -0.1890   -1.6362 H   0  0  0  0  0  0  0  0  0 19
    2.9901    0.0878    1.3705 H   0  0  0  0  0  0  0  0  0 20
    7.2365    1.0972    0.4305 H   0  0  0  0  0  0  0  0  0 21
    6.1966    1.4035   -0.9816 H   0  0  0  0  0  0  0  0  0 22
    2.2365   -2.4283   -1.1649 H   0  0  0  0  0  0  0  0  0 23
    0.9170    1.0734    0.7113 H   0  0  0  0  0  0  0  0  0 24
    1.5345    1.5167   -0.8985 H   0  0  0  0  0  0  0  0  0 25
    5.2266    1.2063    1.8721 H   0  0  0  0  0  0  0  0  0 26
    5.6379    2.7184    1.0273 H   0  0  0  0  0  0  0  0  0 27
    6.0278   -1.7210    2.9551 H   0  0  0  0  0  0  0  0  0 28
    6.9140   -3.3086    1.6001 H   0  0  0  0  0  0  0  0  0 29
    4.3070   -1.5953    2.5189 H   0  0  0  0  0  0  0  0  0 30
    5.3818   -0.1915    2.3145 H   0  0  0  0  0  0  0  0  0 31
    7.1007   -3.0262   -0.1470 H   0  0  0  0  0  0  0  0  0 32
    5.6638   -3.8771    0.4684 H   0  0  0  0  0  0  0  0  0 33
    0.8432   -0.5530   -1.7549 H   0  0  0  0  0  0  0  0  0 34
    0.1635   -0.9671   -0.1625 H   0  0  0  0  0  0  0  0  0 35
    1.2467   -2.9026    1.0041 H   0  0  0  0  0  0  0  0  0 36
    1.9719   -1.4418    1.7163 H   0  0  0  0  0  0  0  0  0 37
    3.0114   -2.7936    1.2068 H   0  0  0  0  0  0  0  0  0 38
    3.0673    2.3037    2.3976 H   0  0  0  0  0  0  0  0  0 39
    2.0345    2.9033    1.0783 H   0  0  0  0  0  0  0  0  0 40
    3.5727    3.7198    1.4455 H   0  0  0  0  0  0  0  0  0 41
    4.2419    3.3027   -0.8431 H   0  0  0  0  0  0  0  0  0 42
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  1 42  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  7  1  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 19  1  0  0  0
  6  9  1  0  0  0
  6 10  1  0  0  0
  6 20  1  0  0  0
  7 11  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
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  8 23  1  0  0  0
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  9 16  1  0  0  0
 10 14  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
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 12 32  1  0  0  0
 12 33  1  0  0  0
 13 28  1  0  0  0
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 13 31  1  0  0  0
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 16 40  1  0  0  0
 16 41  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6432543

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
309

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAGAAAAYAAAAAAAAAABgAYAADAAAAAGgAACAAAD0SAgAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R,7S)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(4R,7S)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol

> <PUBCHEM_IUPAC_NAME>
(4R,7S)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R,7S)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R,7S)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cycloprop[e]azulen-4-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10?,11?,12?,13?,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AYXPYQRXGNDJFU-UJJIHBOXSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
222.198

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
222.366

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2C1C3C(C3(C)C)CCC2(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CCC2C1C3C(C3(C)C)CC[C@@]2(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>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
9  1  6
2  17  3
4  18  3
5  19  3
6  20  3
8  15  5

$$$$
