70654644
  -OEChem-04182407472D

 34 33  0     0  0  0  0  0  0999 V2000
    0.0000    4.3700    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.3700    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.5369    5.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690    5.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5369    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    8.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5369    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5369    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1350    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1350    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8059    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8059    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    0.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0135    1.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8059    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6720    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5369    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6720    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2690    9.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70654644

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
249

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAGAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAjBmgQ8wJLIEACoAjV3VACCgCA1EiAI2KE4dNgIYPLAlZGUIQhglADIyYcYiACOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(aminomethyl)-N-(3-pyridyl)benzamide;dihydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(aminomethyl)-N-(3-pyridinyl)benzamide;dihydrobromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(aminomethyl)-<I>N</I>-pyridin-3-ylbenzamide;dihydrobromide

> <PUBCHEM_IUPAC_NAME>
4-(aminomethyl)-N-pyridin-3-ylbenzamide;dihydrobromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(aminomethyl)-N-pyridin-3-yl-benzamide;dihydrobromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(aminomethyl)-N-(3-pyridyl)benzamide;dihydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13N3O.2BrH/c14-8-10-3-5-11(6-4-10)13(17)16-12-2-1-7-15-9-12;;/h1-7,9H,8,14H2,(H,16,17);2*1H

> <PUBCHEM_IUPAC_INCHIKEY>
DKPMQVGGWSJCEG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
388.95614

> <PUBCHEM_MOLECULAR_FORMULA>
C13H15Br2N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
389.09

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CN=C1)NC(=O)C2=CC=C(C=C2)CN.Br.Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CN=C1)NC(=O)C2=CC=C(C=C2)CN.Br.Br

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.95819

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
15  16  8
15  17  8
16  18  8
18  19  8
6  17  8
6  19  8
7  10  8
7  9  8
8  11  8
8  12  8
9  11  8

$$$$