11095734
 OpenBabel05082101102D

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    5.3302   -1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6027   -0.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3802    0.5580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6272    0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -0.9246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3274   -1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668   -2.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037    1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037    1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -1.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698    2.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786   -1.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2452   -0.5435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0451    1.3392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858    0.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138    1.0428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723   -1.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810   -2.1076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  6  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
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  7 11  1  0  0  0  0
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M  END
>  <PUBCHEM_COMPOUND_CID>
11095734

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
299

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAGAAAAYAAAAAAAAAABgAYAADAAAAAGAAAAAAADwCAAAACAAAAAACAAgBCAAAAAAAgAAAAAAAAAAgAAAIAAQAAAAAAgAAAAAEAgMAPgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1aR,4aR,7R,7aR,7bS)-1,1,7-trimethyl-4-methylene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene

>  <PUBCHEM_IUPAC_CAS_NAME>
(1aR,4aR,7R,7aR,7bS)-1,1,7-trimethyl-4-methylene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>a</I><I>R</I>,4<I>a</I><I>R</I>,7<I>R</I>,7<I>a</I><I>R</I>,7<I>b</I><I>S</I>)-1,1,7-trimethyl-4-methylidene-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]azulene

>  <PUBCHEM_IUPAC_NAME>
(1aR,4aR,7R,7aR,7bS)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1aR,4aR,7R,7aR,7bS)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1aR,4aR,7R,7aR,7bS)-1,1,7-trimethyl-4-methylene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cycloprop[e]azulene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
ITYNGVSTWVVPIC-XVIXHAIJSA-N

>  <PUBCHEM_XLOGP3_AA>
4.7

>  <PUBCHEM_EXACT_MASS>
204.187801

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.35

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.187801

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
1  16  6
3  17  6
4  18  5
5  19  6
7  14  6

$$$$
