6441804
 OpenBabel05082101102D

 40 41  0  0  1  0  0  0  0  0999 V2000
    5.2072   -1.1631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144   -1.8707    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9485   -2.1295    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4144   -1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824   -1.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8803   -2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258   -0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3262   -1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040    1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379    1.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719    1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    0.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -2.7442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624   -1.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220   -2.2284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7198   -2.7284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4792   -2.2900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408   -1.5306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318    0.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125    0.1280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882   -0.9233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7290   -0.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8635    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0717   -1.9805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916   -1.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5808   -0.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413   -0.6095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777   -0.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5409    1.3195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -0.8431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379    2.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619    0.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    0.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    1.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    1.6239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 33  1  0  0  0  0
 12 15  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6441804

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
301

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADlSggAICAAAABACAACBCAAAAAAAgAAAICAAAAAgAAAIAAQACAAAEgAAIAAOAgMAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z,8Z)-1,2,2-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene

>  <PUBCHEM_IUPAC_CAS_NAME>
(4Z,8Z)-1,2,2-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>,8<I>Z</I>)-1,2,2-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene

>  <PUBCHEM_IUPAC_NAME>
(4Z,8Z)-1,2,2-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z,8Z)-1,2,2-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z,8Z)-1,2,2-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-14(2)12-10-8-6-4-5-7-9-11-13-15(14,3)16-13/h5,7-8,10,13H,4,6,9,11-12H2,1-3H3/b7-5-,10-8-

>  <PUBCHEM_IUPAC_INCHIKEY>
PUXIGTZUWRBNMW-RRMOSLQNSA-N

>  <PUBCHEM_XLOGP3_AA>
4.2

>  <PUBCHEM_EXACT_MASS>
220.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC=CCCC=CCCC2C1(O2)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C/C=C\CC/C=C\CCC2C1(O2)C)C

>  <PUBCHEM_CACTVS_TPSA>
12.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.182715

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <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  6  3
3  5  3

$$$$
