12562545
  -OEChem-05122401492D

 34 37  0     0  0  0  0  0  0999 V2000
    2.0000   -0.2812    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8374   -1.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    0.5824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4235   -1.8947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -2.7696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    1.5581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9365   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -1.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036    1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -0.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518   -3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    2.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330    3.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725    2.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195   -0.4684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475    0.2853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -2.4974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925    0.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -2.0187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226   -2.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044   -3.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811   -3.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851    2.2633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822    3.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    2.5054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    3.8439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 12  2  0  0  0  0
  6 15  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12562545

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
442

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7gAAAEAAAAAAAAAAAAAAAAWAAAAA8QAAABAAAAACB8AAAHABIAAABrAjBHwQ/0JcMEACiAzZnZACSgCsxAqQd2CA4ZLiIaOLAmZGUIAhgiALIyjcQgMAOAAAgEAACAAAAAEAgAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-bromo-1-methyl-6-(2-pyridyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

> <PUBCHEM_IUPAC_CAS_NAME>
8-bromo-1-methyl-6-(2-pyridinyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-bromo-1-methyl-6-pyridin-2-yl-4<I>H</I>-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

> <PUBCHEM_IUPAC_NAME>
8-bromo-1-methyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-bromanyl-1-methyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-bromo-1-methyl-6-(2-pyridyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12BrN5/c1-10-20-21-15-9-19-16(13-4-2-3-7-18-13)12-8-11(17)5-6-14(12)22(10)15/h2-8H,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BGRWSFIQQPVEML-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
353.02761

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12BrN5

> <PUBCHEM_MOLECULAR_WEIGHT>
354.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN=C2N1C3=C(C=C(C=C3)Br)C(=NC2)C4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN=C2N1C3=C(C=C(C=C3)Br)C(=NC2)C4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
56

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.02761

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
13  16  8
14  17  8
15  19  8
16  17  8
19  20  8
2  12  8
2  9  8
20  22  8
21  22  8
4  5  8
4  9  8
5  12  8
6  15  8
6  21  8
7  13  8
7  8  8
8  14  8

$$$$