4276
  DSViewer          3D                             0

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.3583    0.3302   -0.0000 O   0  0  0  0  0  0  0  0  0  1
    8.4020   -1.9036    0.0002 O   0  0  0  0  0  0  0  0  0  2
    5.8898    1.9871   -0.0001 O   0  0  0  0  0  0  0  0  0  3
    4.7593   -1.6064    0.0004 C   0  0  0  0  0  0  0  0  0  4
    7.1154   -0.1604    0.0001 C   0  0  0  0  0  0  0  0  0  5
    7.1402   -1.4626    0.0003 C   0  0  0  0  0  0  0  0  0  6
    5.8755    0.5829    0.0001 C   0  0  0  0  0  0  0  0  0  7
    5.9274   -2.2569    0.0004 C   0  0  0  0  0  0  0  0  0  8
    4.7315   -0.1118    0.0002 C   0  0  0  0  0  0  0  0  0  9
    3.4732   -2.3819    0.0004 C   0  0  0  0  0  0  0  0  0 10
    9.2911   -0.7686    0.0000 C   0  0  0  0  0  0  0  0  0 11
    2.3090   -1.4333    0.0000 C   0  0  0  0  0  0  0  0  0 12
    4.5574    2.5217   -0.0001 C   0  0  0  0  0  0  0  0  0 13
    1.0650   -1.9066   -0.0003 C   0  0  0  0  0  0  0  0  0 14
    5.9665   -3.3462    0.0005 H   0  0  0  0  0  0  0  0  0 15
    3.7766    0.4139    0.0002 H   0  0  0  0  0  0  0  0  0 16
    3.4289   -3.0097   -0.8895 H   0  0  0  0  0  0  0  0  0 17
    3.4287   -3.0092    0.8908 H   0  0  0  0  0  0  0  0  0 18
    9.9200   -0.7563   -0.8901 H   0  0  0  0  0  0  0  0  0 19
    9.9201   -0.7560    0.8901 H   0  0  0  0  0  0  0  0  0 20
    2.4828   -0.3572   -0.0000 H   0  0  0  0  0  0  0  0  0 21
    4.6023    3.6108   -0.0002 H   0  0  0  0  0  0  0  0  0 22
    4.0284    2.1805    0.8899 H   0  0  0  0  0  0  0  0  0 23
    4.0284    2.1803   -0.8899 H   0  0  0  0  0  0  0  0  0 24
    0.8913   -2.9827   -0.0003 H   0  0  0  0  0  0  0  0  0 25
    0.2200   -1.2181   -0.0006 H   0  0  0  0  0  0  0  0  0 26
  1  5  1  0  0  0
  1 11  1  0  0  0
  2  6  1  0  0  0
  2 11  1  0  0  0
  3  7  1  0  0  0
  3 13  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 15  1  0  0  0
  9 16  1  0  0  0
 10 12  1  0  0  0
 10 17  1  0  0  0
 10 18  1  0  0  0
 11 19  1  0  0  0
 11 20  1  0  0  0
 12 14  2  0  0  0
 12 21  1  0  0  0
 13 22  1  0  0  0
 13 23  1  0  0  0
 13 24  1  0  0  0
 14 25  1  0  0  0
 14 26  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4276

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAGgAAAAAADASAmAMyDoAABACAAiBCAAACCAAgIAAIiAAGiIgdJyKEMRqgMCIlwBUOqAeA4LwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-allyl-4-methoxy-1,3-benzodioxole

> <PUBCHEM_IUPAC_CAS_NAME>
4-methoxy-6-prop-2-enyl-1,3-benzodioxole

> <PUBCHEM_IUPAC_NAME>
4-methoxy-6-prop-2-enyl-1,3-benzodioxole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methoxy-6-prop-2-enyl-1,3-benzodioxole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
myristicin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BNWJOHGLIBDBOB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
192.079

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12O3

> <PUBCHEM_MOLECULAR_WEIGHT>
192.211

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC2=C1OCO2)CC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC2=C1OCO2)CC=C

> <PUBCHEM_CACTVS_TPSA>
27.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.079

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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

$$$$
