5314126
 OpenBabel05082101102D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.7320    2.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5314126

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
90.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwAAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGABAAAABTACAGAAwAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-2-bromovinyl]benzene

>  <PUBCHEM_IUPAC_CAS_NAME>
[(E)-2-bromoethenyl]benzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>E</I>)-2-bromoethenyl]benzene

>  <PUBCHEM_IUPAC_NAME>
[(E)-2-bromoethenyl]benzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-2-bromanylethenyl]benzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(E)-2-bromovinyl]benzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H7Br/c9-7-6-8-4-2-1-3-5-8/h1-7H/b7-6+

>  <PUBCHEM_IUPAC_INCHIKEY>
YMOONIIMQBGTDU-VOTSOKGWSA-N

>  <PUBCHEM_XLOGP3>
2.9

>  <PUBCHEM_EXACT_MASS>
181.97311

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H7Br

>  <PUBCHEM_MOLECULAR_WEIGHT>
183.04

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C=CBr

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

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
181.97311

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
2  3  8
2  4  8
3  5  8
4  6  8
5  7  8
6  7  8

$$$$
