NMPC 1147-Isoaromadendrene epoxide (534398)
 OpenBabel01112405503D

 40 43  0  0  1  0  0  0  0  0999 V2000
   -2.6210   -0.6283    0.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028   -0.6882   -0.1895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6128   -2.0298   -0.0665 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7644   -1.7060    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    0.6574    0.2271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7509    0.9703    0.3145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7532    0.1113   -0.4608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7459   -1.4086   -0.3790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7810   -2.2055    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957    1.8386   -0.5583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8407    2.4839   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870    3.0132   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640   -2.4403    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -1.4705    2.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060    0.7448   -1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    1.7236   -2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683   -0.5922   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -2.7223   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    0.8226    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156    0.8725    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -1.9697   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440   -3.2666    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898   -1.9782    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    1.9654   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493    2.6883   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711    3.0211    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943    3.9251   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973    3.2477    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -1.8850    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   -3.4294    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711   -2.5821   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940   -0.8930    2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   -2.4306    2.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318   -0.9235    2.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    1.0701   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3554    0.0407   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669    1.5978   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    2.7077   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209    1.1323   -2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629    1.2375   -2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  6  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  2  1  6  0  0  0
  5 19  1  0  0  0  0
  6  5  1  6  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7  6  1  1  0  0  0
  7 15  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10  5  1  1  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
534398

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
347

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAGiAAAYAAAAAAAAAABgAaIADAAAAAGgAAAAAAD1SggAICAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwPAPgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,7,7,10-tetramethyl-3-oxatetracyclo[7.3.0.02,4.06,8]dodecane

>  <PUBCHEM_IUPAC_CAS_NAME>
2,7,7,10-tetramethyl-3-oxatetracyclo[7.3.0.02,4.06,8]dodecane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,7,7,10-tetramethyl-3-oxatetracyclo[7.3.0.0<SUP>2,4</SUP>.0<SUP>6,8</SUP>]dodecane

>  <PUBCHEM_IUPAC_NAME>
2,7,7,10-tetramethyl-3-oxatetracyclo[7.3.0.02,4.06,8]dodecane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,7,7,10-tetramethyl-3-oxatetracyclo[7.3.0.02,4.06,8]dodecane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,7,7,10-tetramethyl-3-oxatetracyclo[7.3.0.02,4.06,8]dodecane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-8-5-6-9-12(8)13-10(14(13,2)3)7-11-15(9,4)16-11/h8-13H,5-7H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GLKQAHXBJLGAFT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.8

>  <PUBCHEM_EXACT_MASS>
220.182715385

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2C1C3C(C3(C)C)CC4C2(O4)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2C1C3C(C3(C)C)CC4C2(O4)C

>  <PUBCHEM_CACTVS_TPSA>
12.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.182715385

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

>  <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>
10  16  3
2  4  3
3  9  3
5  10  3
6  11  3
7  15  3
8  9  3

$$$$
