94522
 OpenBabel05082101102D

 35 38  0  0  1  0  0  0  0  0999 V2000
    2.0000   -0.9362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192   -0.3626    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1919    0.2294    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4507    1.1953    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5908   -0.2794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8496    0.6865    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4771    0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141    2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063   -1.3588    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3159   -1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8515    0.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799   -2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3241   -0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5937    0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    0.6434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200    1.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -0.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718    1.3061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    1.1659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    0.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319    2.7103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009    2.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -1.8338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035   -1.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5721   -1.5918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3557    1.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5823    1.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720   -2.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355   -2.6858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -1.8223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1919    0.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5884   -1.9119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652   -1.9153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4686   -1.0385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94522

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
345

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAEgAAAYMAAAAwQAAAAAAAAEAAAAAAGgAAAAAADVSggAICAAAABACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQACAAAEgAAIAAOAwPAOgAAAAAAAAADAAAYAADAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4'-dimethylspiro[oxirane-2,10'-tricyclo[6.2.1.02,7]undec-4-ene]

>  <PUBCHEM_IUPAC_CAS_NAME>
3,4'-dimethylspiro[oxirane-2,10'-tricyclo[6.2.1.02,7]undec-4-ene]

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,4&apos;-dimethylspiro[oxirane-2,10&apos;-tricyclo[6.2.1.0<SUP>2,7</SUP>]undec-4-ene]

>  <PUBCHEM_IUPAC_NAME>
3,4'-dimethylspiro[oxirane-2,10'-tricyclo[6.2.1.02,7]undec-4-ene]

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4'-dimethylspiro[oxirane-2,10'-tricyclo[6.2.1.02,7]undec-4-ene]

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4'-dimethylspiro[oxirane-2,10'-tricyclo[6.2.1.02,7]undec-4-ene]

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20O/c1-8-3-4-11-10-6-13(12(11)5-8)14(7-10)9(2)15-14/h3,9-13H,4-7H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VKPRTBDRPNWOGL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.5

>  <PUBCHEM_EXACT_MASS>
204.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2(O1)CC3CC2C4C3CC=C(C4)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C2(O1)CC3CC2C4C3CC=C(C4)C

>  <PUBCHEM_CACTVS_TPSA>
12.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.151415

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

>  <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  7  3
3  8  3
4  8  3
5  10  3
6  11  3
9  12  3

$$$$
