22044
  -OEChem-05092401522D

 16 16  0     1  0  0  0  0  0999 V2000
    2.0000    1.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 10  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22044

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
141

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByAAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHABAAAABzACBGAAwAIAAAACQBiBCAAACAAAgAAAIiAAAAKgIoCKAERCAIAAggAAIiB8AgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-bromo-2-phenyl-acetonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-bromo-2-phenylacetonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-bromo-2-phenylacetonitrile

> <PUBCHEM_IUPAC_NAME>
2-bromo-2-phenylacetonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-bromanyl-2-phenyl-ethanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-bromo-2-phenyl-acetonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H6BrN/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8H

> <PUBCHEM_IUPAC_INCHIKEY>
XUHFBOUSHUEAQZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
194.96836

> <PUBCHEM_MOLECULAR_FORMULA>
C8H6BrN

> <PUBCHEM_MOLECULAR_WEIGHT>
196.04

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(C#N)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(C#N)Br

> <PUBCHEM_CACTVS_TPSA>
23.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.96836

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  1  3
3  5  8
3  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$