6850743
 OpenBabel05082101102D

140138  0  0  1  0  0  0  0  0999 V2000
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    1.5675    5.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0074   10.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3876    1.5648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9098    3.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6464    2.5307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0149    0.9728    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7865    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6728    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0453    2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1287    0.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0143    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9962    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0079   14.6441    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8739   15.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7400   14.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1419   15.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6060   15.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4720   14.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2758   14.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3380   15.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4720   13.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   12.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   11.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   11.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   12.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6055    9.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4715    8.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   11.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   10.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   12.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7394    8.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2035    7.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9746    0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <PUBCHEM_COMPOUND_CID>
6850743

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
779

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYMAAAAwYAAAAAAAAAABAAAAGgAACAAADxSgmAIyBoAABgCIAihSgAACCAAgIAAIiAAGiMgNNiKEMRqAcCIkwBEKuQeAwPAPoAABAAAAQADAAAIAABCAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-allyl-1,2-dimethoxy-benzene;(2Z)-3,7-dimethylocta-2,6-dienal;3,7-dimethylocta-1,6-diene;(2Z)-3,7-dimethylocta-2,6-dien-1-ol;(1S,4S)-1,7,7-trimethylnorbornan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
1,2-dimethoxy-4-prop-2-enylbenzene;(2Z)-3,7-dimethylocta-2,6-dienal;3,7-dimethylocta-1,6-diene;(2Z)-3,7-dimethyl-1-octa-2,6-dienol;(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,2-dimethoxy-4-prop-2-enylbenzene;(2<I>Z</I>)-3,7-dimethylocta-2,6-dienal;3,7-dimethylocta-1,6-diene;(2<I>Z</I>)-3,7-dimethylocta-2,6-dien-1-ol;(1<I>S</I>,4<I>S</I>)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

>  <PUBCHEM_IUPAC_NAME>
1,2-dimethoxy-4-prop-2-enylbenzene;(2Z)-3,7-dimethylocta-2,6-dienal;3,7-dimethylocta-1,6-diene;(2Z)-3,7-dimethylocta-2,6-dien-1-ol;(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2-dimethoxy-4-prop-2-enyl-benzene;(2Z)-3,7-dimethylocta-2,6-dienal;3,7-dimethylocta-1,6-diene;(2Z)-3,7-dimethylocta-2,6-dien-1-ol;(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-allyl-1,2-dimethoxy-benzene;(2Z)-3,7-dimethylocta-2,6-dienal;3,7-dimethylocta-1,6-diene;(2Z)-3,7-dimethylocta-2,6-dien-1-ol;(1S,4S)-1,7,7-trimethylnorbornan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O2.2C10H18O.C10H16O.C10H18/c1-4-5-9-6-7-10(12-2)11(8-9)13-3;1-9(2)7-4-5-10(9,3)8(11)6-7;2*1-9(2)5-4-6-10(3)7-8-11;1-5-10(4)8-6-7-9(2)3/h4,6-8H,1,5H2,2-3H3;7-8,11H,4-6H2,1-3H3;5,7,11H,4,6,8H2,1-3H3;5,7-8H,4,6H2,1-3H3;5,7,10H,1,6,8H2,2-4H3/b;;2*10-7-;/t;7-,8?,10+;;;/m.0.../s1

>  <PUBCHEM_IUPAC_INCHIKEY>
PGGUYIATKYHYBE-TXQHLEIUSA-N

>  <PUBCHEM_EXACT_MASS>
776.631876

>  <PUBCHEM_MOLECULAR_FORMULA>
C51H84O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
777.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC=C(C)C)C=C.CC(=CCCC(=CCO)C)C.CC(=CCCC(=CC=O)C)C.CC1(C2CCC1(C(C2)O)C)C.COC1=C(C=C(C=C1)CC=C)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC=C(C)C)C=C.CC(=CCC/C(=C\CO)/C)C.CC(=CCC/C(=C\C=O)/C)C.C[C@]12CC[C@H](C1(C)C)CC2O.COC1=C(C=C(C=C1)CC=C)OC

>  <PUBCHEM_CACTVS_TPSA>
76

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
776.631876

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
56

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
5

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
9  1  3
16  19  3
45  47  8
45  50  8
47  49  8
49  51  8
50  52  8
51  52  8
6  13  5
8  57  6

$$$$
