9555274
  -OEChem-04262418232D

 30 32  0     0  0  0  0  0  0999 V2000
    7.2101    3.3818    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.5770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.1865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.6265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.3818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    1.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -0.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -2.9187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -1.8448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036    1.1467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707    0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    2.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739    1.8148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9555274

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHABYAAABrAjBHgQx0LZIEACgAzRjZACShC0hEqQdmCAwdLiIaKLAmZGUIAh4iAJIyjcQgAAOAgAAAAAAACAEAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(E)-(4-bromophenyl)methyleneamino]benzimidazol-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(E)-(4-bromophenyl)methylideneamino]-2-benzimidazolamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(<I>E</I>)-(4-bromophenyl)methylideneamino]benzimidazol-2-amine

> <PUBCHEM_IUPAC_NAME>
1-[(E)-(4-bromophenyl)methylideneamino]benzimidazol-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(E)-(4-bromophenyl)methylideneamino]benzimidazol-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-[(E)-(4-bromobenzylidene)amino]benzimidazol-2-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11BrN4/c15-11-7-5-10(6-8-11)9-17-19-13-4-2-1-3-12(13)18-14(19)16/h1-9H,(H2,16,18)/b17-9+

> <PUBCHEM_IUPAC_INCHIKEY>
UYVHMKYZWQPRQA-RQZCQDPDSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
314.01671

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11BrN4

> <PUBCHEM_MOLECULAR_WEIGHT>
315.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)N=C(N2N=CC3=CC=C(C=C3)Br)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)N=C(N2/N=C/C3=CC=C(C=C3)Br)N

> <PUBCHEM_CACTVS_TPSA>
56.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.01671

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
10  12  8
11  12  8
13  15  8
13  16  8
15  17  8
16  18  8
17  19  8
18  19  8
2  6  8
2  8  8
3  7  8
3  8  8
6  7  8
6  9  8
7  10  8
9  11  8

$$$$