6850740
  -OEChem-05181318532D

 73 74  0     1  0  0  0  0  0999 V2000
    6.9910    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4507    7.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9818    1.9659    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2407    2.9318    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7498    1.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5041    3.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8138    1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2498    0.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7230    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    2.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4030    7.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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;2,2,4-trimethyl-3-bicyclo[2.2.1]heptanone

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methoxy-4-[(E)-prop-1-enyl]benzene;1-methoxy-4-prop-2-enyl-benzene;2,2,4-trimethylbicyclo[2.2.1]heptan-3-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>
448.297745

> <PUBCHEM_MOLECULAR_FORMULA>
C30H40O3

> <PUBCHEM_MOLECULAR_WEIGHT>
448.6368

> <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>
448.297745

> <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

$$$$