6850740
  -OEChem-04252412532D

 73 74  0     1  0  0  0  0  0999 V2000
    6.6207    9.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8894    1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4160   10.6338    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6748   11.5997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7013   10.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9382   12.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8149   10.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0737   11.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433   10.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1572    9.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   10.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2164   11.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8894    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8894    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7554    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0233    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8894    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7554    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0233    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7554    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7554    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0233    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6608   10.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2560   13.1147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3250   12.6743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    9.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4089    9.9472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6677   10.9131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2687   11.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5583    9.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9967    9.0690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7560    9.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6013   11.3992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110   10.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379   10.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7587   12.1566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159   12.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   11.5555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6773    5.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2923    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4864    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2923    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4864    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2923    5.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    6.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    8.3258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2923    6.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2184    6.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7133    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4864    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3333    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    8.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    9.5158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   10.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    9.5158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.0527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.9789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 18  1  0  0  0  0
  2 30  1  0  0  0  0
  3 25  1  0  0  0  0
  3 33  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 34  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
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 15 51  1  0  0  0  0
 16 19  1  0  0  0  0
 16 52  1  0  0  0  0
 17 20  2  0  0  0  0
 17 53  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 29  2  0  0  0  0
 21 56  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 28  1  0  0  0  0
 23 26  1  0  0  0  0
 23 57  1  0  0  0  0
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 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
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 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 32  1  0  0  0  0
 31 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6850740

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYMAAAAwYMAAAAAAAAABQAAAGgAAAAAADwSAmAIyBoAABACIAqBSAAACCAAgIAAIiAEGCIgMJjKEMRqAMCAkwBEIqAeIyMCPoAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-allyl-4-methoxy-benzene;1-methoxy-4-[(E)-prop-1-enyl]benzene;1,3,3-trimethylnorbornan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-methoxy-4-[(E)-prop-1-enyl]benzene;1-methoxy-4-prop-2-enylbenzene;1,3,3-trimethyl-2-bicyclo[2.2.1]heptanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methoxy-4-[(<I>E</I>)-prop-1-enyl]benzene;1-methoxy-4-prop-2-enylbenzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one

> <PUBCHEM_IUPAC_NAME>
1-methoxy-4-[(E)-prop-1-enyl]benzene;1-methoxy-4-prop-2-enylbenzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methoxy-4-[(E)-prop-1-enyl]benzene;1-methoxy-4-prop-2-enyl-benzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-allyl-4-methoxy-benzene;1-methoxy-4-[(E)-prop-1-enyl]benzene;1,3,3-trimethylnorbornan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O.2C10H12O/c1-9(2)7-4-5-10(3,6-7)8(9)11;2*1-3-4-9-5-7-10(11-2)8-6-9/h7H,4-6H2,1-3H3;3-8H,1-2H3;3,5-8H,1,4H2,2H3/b;4-3+;

> <PUBCHEM_IUPAC_INCHIKEY>
OBHSPPLZGYJDIK-ITDJAWRYSA-N

> <PUBCHEM_EXACT_MASS>
448.29774513

> <PUBCHEM_MOLECULAR_FORMULA>
C30H40O3

> <PUBCHEM_MOLECULAR_WEIGHT>
448.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC1=CC=C(C=C1)OC.CC1(C2CCC(C2)(C1=O)C)C.COC1=CC=C(C=C1)CC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C1=CC=C(C=C1)OC.CC1(C2CCC(C2)(C1=O)C)C.COC1=CC=C(C=C1)CC=C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.29774513

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  8
14  17  8
16  19  8
17  20  8
18  19  8
18  20  8
22  23  8
22  24  8
23  26  8
24  27  8
25  26  8
25  27  8
4  11  3
5  9  3

$$$$