57379389
  -OEChem-04262415162D

 38 41  0     0  0  0  0  0  0999 V2000
    2.0000   -0.8450    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8962    1.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1757   -0.4141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8448   -1.1572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3667   -1.8154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3448   -2.0233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8448    0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5358    1.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8230    0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2050    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4921    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1320   -0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1831    1.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0134    2.6129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0986    0.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4615   -1.0924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6866    2.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9512    1.6169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4288    0.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5424   -1.0215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3236   -1.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7217   -0.6383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5980    2.2761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.4754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.8338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    1.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  2  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57379389

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
796

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oAAAEAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAACBAAAAHgBYAAABjAiBmAAzwIICAACqAyVyVACCBAAhAAAcqACwRNiIYCLAkZGEIAhggAJIyGcQgEAOAAACAAACAAAAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3Z)-6-bromo-3-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3Z)-6-bromo-3-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]-2-quinoxalinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>Z</I>)-6-bromo-3-[1-(2,6-dimethylphenyl)-2<I>H</I>-tetrazol-5-ylidene]quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
(3Z)-6-bromo-3-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3Z)-6-bromanyl-3-[1-(2,6-dimethylphenyl)-2H-1,2,3,4-tetrazol-5-ylidene]quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3Z)-6-bromo-3-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13BrN6O/c1-9-4-3-5-10(2)15(9)24-16(21-22-23-24)14-17(25)20-12-7-6-11(18)8-13(12)19-14/h3-8H,1-2H3,(H,21,23)/b16-14+

> <PUBCHEM_IUPAC_INCHIKEY>
NAUUZOVDKFLMGZ-JQIJEIRASA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
396.03342

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13BrN6O

> <PUBCHEM_MOLECULAR_WEIGHT>
397.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)C)N2C(=C3C(=O)N=C4C=CC(=CC4=N3)Br)N=NN2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)C)N2/C(=C/3\C(=O)N=C4C=CC(=CC4=N3)Br)/N=NN2

> <PUBCHEM_CACTVS_TPSA>
81.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.03342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  14  8
11  15  8
14  18  8
15  18  8
19  20  8
19  22  8
20  23  8
22  24  8
23  25  8
24  25  8
9  10  8
9  11  8

$$$$