11996452
  -OEChem-04232403062D

 42 44  0     1  0  0  0  0  0999 V2000
    4.0037    2.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037   -1.0553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3302   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047   -0.6214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6027   -0.6214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3802    0.3535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6272    0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -1.1291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0037    1.1353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3899    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037    1.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3274   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668   -2.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786   -1.7914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2452   -0.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -1.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    1.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858    0.0845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138    0.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723   -1.4601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    1.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    0.6219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623    1.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    1.7398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810   -2.3121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9456   -1.7402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3737   -1.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546   -2.0961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -2.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791   -2.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -0.1726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -0.9813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -2.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -2.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -2.1815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    2.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    2.1454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353    1.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406    2.4453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  6  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  1  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  1  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  6  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11996452

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1aR,4S,4aS,7R,7aS,7bS)-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+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AYXPYQRXGNDJFU-IMNVLQEYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
222.198365449

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
222.37

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@]2(C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198365449

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

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

$$$$
