40596727
  -OEChem-05072404192D

 19 19  0     0  0  0  0  0  0999 V2000
    2.0000   -2.0950    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  3  0  0  0  0
  4 14  3  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40596727

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
315

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzIAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgBACAABrASBmAAwBoAAAgCQBiBCAAAiAAAgIAQIiAAGCKgIpiKCERKAcAAkwBEImheAwAAOIAAAEAAABABAAAAgAAAIAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(3-bromo-4-hydroxy-phenyl)methylene]propanedinitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(3-bromo-4-hydroxyphenyl)methylidene]propanedinitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(3-bromo-4-hydroxyphenyl)methylidene]propanedinitrile

> <PUBCHEM_IUPAC_NAME>
2-[(3-bromo-4-hydroxyphenyl)methylidene]propanedinitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3-bromanyl-4-oxidanyl-phenyl)methylidene]propanedinitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-bromo-4-hydroxy-benzylidene)malononitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H5BrN2O/c11-9-4-7(1-2-10(9)14)3-8(5-12)6-13/h1-4,14H

> <PUBCHEM_IUPAC_INCHIKEY>
GPBWFNSAWKQEOF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
247.95853

> <PUBCHEM_MOLECULAR_FORMULA>
C10H5BrN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
249.06

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C=C(C#N)C#N)Br)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C=C(C#N)C#N)Br)O

> <PUBCHEM_CACTVS_TPSA>
67.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.95853

> <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>
5  6  8
5  7  8
6  9  8
7  10  8
8  10  8
8  9  8

$$$$