53299659
  -OEChem-05122402592D

 35 38  0     1  0  0  0  0  0999 V2000
    6.3981    1.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116   -0.4826    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.9808   -1.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.8893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026   -1.8838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808   -2.0918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.1107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4706    0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2137    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6785    1.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1648    0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6296    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3727    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4332    1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8999    0.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5974   -1.1609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0848   -0.4710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2178    2.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6255    0.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7585    2.6982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.7653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9624    1.6142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.7222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.9436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 26  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  2  0  0  0  0
 14 28  1  0  0  0  0
 15 20  1  0  0  0  0
 17 22  2  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53299659

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
706

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oAAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAACBAAAAHgAYAAAADAjBmAQxAIICAACqAyVyVACCAAAgAAAcqAC4BNiIYCKAkRGEIAhggAIIiEcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3Z)-3-(1-benzyl-2H-tetrazol-5-ylidene)quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3Z)-3-[1-(phenylmethyl)-2H-tetrazol-5-ylidene]-2-quinoxalinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>Z</I>)-3-(1-benzyl-2<I>H</I>-tetrazol-5-ylidene)quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
(3Z)-3-(1-benzyl-2H-tetrazol-5-ylidene)quinoxalin-2-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3Z)-3-(1-benzyl-2H-tetrazol-5-ylidene)quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12N6O/c23-16-14(17-12-8-4-5-9-13(12)18-16)15-19-20-21-22(15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,19,21)/b15-14+

> <PUBCHEM_IUPAC_INCHIKEY>
SKFKDYXMBVNLFW-CCEZHUSRSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
304.10725903

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
304.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CN2C(=C3C(=O)N=C4C=CC=CC4=N3)N=NN2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CN2/C(=C/3\C(=O)N=C4C=CC=CC4=N3)/N=NN2

> <PUBCHEM_CACTVS_TPSA>
81.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.10725903

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  13  8
10  14  8
12  15  8
12  17  8
13  18  8
14  19  8
15  20  8
17  22  8
18  21  8
19  21  8
20  23  8
22  23  8

$$$$