5318557
  DSViewer          3D                             0

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.6682   -3.6230    0.0001 O   0  0  0  0  0  0  0  0  0  1
    2.0865   -2.0771   -0.0003 O   0  0  0  0  0  0  0  0  0  2
    7.0059   -2.1642    0.0004 O   0  0  0  0  0  0  0  0  0  3
    4.5820    0.6454    0.0000 C   0  0  0  0  0  0  0  0  0  4
    4.5282   -2.1758    0.0001 C   0  0  0  0  0  0  0  0  0  5
    3.3653   -1.4734   -0.0001 C   0  0  0  0  0  0  0  0  0  6
    5.8027   -1.4345    0.0002 C   0  0  0  0  0  0  0  0  0  7
    3.4213    0.0015   -0.0001 C   0  0  0  0  0  0  0  0  0  8
    5.8211   -0.1024    0.0002 C   0  0  0  0  0  0  0  0  0  9
    4.6063    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0 10
    5.7690    2.7541    0.0001 C   0  0  0  0  0  0  0  0  0 11
    3.4895   -4.4404   -0.0000 C   0  0  0  0  0  0  0  0  0 12
    1.0367   -1.0958   -0.0004 C   0  0  0  0  0  0  0  0  0 13
    8.1510   -1.2967    0.0005 C   0  0  0  0  0  0  0  0  0 14
    5.7902    4.2546    0.0001 C   0  0  0  0  0  0  0  0  0 15
    2.4927    0.5723   -0.0002 H   0  0  0  0  0  0  0  0  0 16
    6.7740    0.4269    0.0003 H   0  0  0  0  0  0  0  0  0 17
    3.6712    2.6662   -0.0001 H   0  0  0  0  0  0  0  0  0 18
    6.7049    2.1953    0.0003 H   0  0  0  0  0  0  0  0  0 19
    3.7761   -5.4920    0.0000 H   0  0  0  0  0  0  0  0  0 20
    2.8979   -4.2256   -0.8900 H   0  0  0  0  0  0  0  0  0 21
    2.8977   -4.2256    0.8898 H   0  0  0  0  0  0  0  0  0 22
    0.0693   -1.5978   -0.0005 H   0  0  0  0  0  0  0  0  0 23
    1.1219   -0.4721   -0.8903 H   0  0  0  0  0  0  0  0  0 24
    1.1217   -0.4720    0.8895 H   0  0  0  0  0  0  0  0  0 25
    9.0615   -1.8960    0.0006 H   0  0  0  0  0  0  0  0  0 26
    8.1307   -0.6675    0.8904 H   0  0  0  0  0  0  0  0  0 27
    8.1310   -0.6675   -0.8894 H   0  0  0  0  0  0  0  0  0 28
    6.8227    4.6039    0.0003 H   0  0  0  0  0  0  0  0  0 29
    5.2816    4.6257    0.8899 H   0  0  0  0  0  0  0  0  0 30
    5.2818    4.6257   -0.8898 H   0  0  0  0  0  0  0  0  0 31
  1  5  1  0  0  0
  1 12  1  0  0  0
  2  6  1  0  0  0
  2 13  1  0  0  0
  3  7  1  0  0  0
  3 14  1  0  0  0
  4  8  2  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6  8  1  0  0  0
  7  9  2  0  0  0
  8 16  1  0  0  0
  9 17  1  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
 11 15  1  0  0  0
 11 19  1  0  0  0
 12 20  1  0  0  0
 12 21  1  0  0  0
 12 22  1  0  0  0
 13 23  1  0  0  0
 13 24  1  0  0  0
 13 25  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 14 28  1  0  0  0
 15 29  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318557

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
189

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASAmAIyBoAABACAAiBCAAACCAAgIAAIiAAGiIgNJyKEMRqAMCIlwBUKqAeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,3-trimethoxy-5-[(E)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1,2,3-trimethoxy-5-[(E)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_NAME>
1,2,3-trimethoxy-5-[(E)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,3-trimethoxy-5-[(E)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,3-trimethoxy-5-[(E)-prop-1-enyl]benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5-8H,1-4H3/b6-5+

> <PUBCHEM_IUPAC_INCHIKEY>
RRXOQHQFJOQLQR-AATRIKPKSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
208.11

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
208.254

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC1=CC(=C(C(=C1)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C1=CC(=C(C(=C1)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
27.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.11

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
4  8  8
4  9  8
5  6  8
5  7  8
6  8  8
7  9  8

$$$$
