53299663
  -OEChem-05092411552D

 41 45  0     1  0  0  0  0  0999 V2000
    8.1962   -1.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1113    0.4778    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.4260    0.8915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7775    1.2235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.1778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2968    1.8759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2742    2.0876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3230   -0.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2752   -0.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4869   -1.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0157   -0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4391   -2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9680   -0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1797   -1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7034   -0.5236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2390   -1.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.4768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3944    1.1611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.7978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0277   -2.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8845    0.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.9760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5704   -2.6935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4271   -0.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7701   -1.6049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 32  1  0  0  0  0
  5 13  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 17  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 31  1  0  0  0  0
 19 23  2  0  0  0  0
 19 33  1  0  0  0  0
 20 24  2  0  0  0  0
 20 34  1  0  0  0  0
 21 25  1  0  0  0  0
 21 35  1  0  0  0  0
 22 26  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 27  2  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53299663

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
938

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oAAAAAAAAAAAAAAAAAAAAQAAAAAwQIEAAAAAAACBAAAAHgAYAAAADAjBmAQxAIICAACqAyVyVACCAAAgAAAcqAC4BNiIYCKAkRGEIAhggAIIiEcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H14N6O/c27-20-18(19-23-24-25-26(19)12-13-6-2-1-3-7-13)21-16-10-14-8-4-5-9-15(14)11-17(16)22-20/h1-11H,12H2,(H,23,25)/b19-18+

> <PUBCHEM_IUPAC_INCHIKEY>
BBQJOKRMROZPPG-VHEBQXMUSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
354.12290909

> <PUBCHEM_MOLECULAR_FORMULA>
C20H14N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CN2C(=C3C(=O)N=C4C=C5C=CC=CC5=CC4=N3)N=NN2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CN2/C(=C/3\C(=O)N=C4C=C5C=CC=CC5=CC4=N3)/N=NN2

> <PUBCHEM_CACTVS_TPSA>
81.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.12290909

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
11  12  8
11  15  8
11  19  8
12  17  8
12  20  8
13  17  8
16  21  8
16  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  24  8
25  27  8
26  27  8
9  13  8
9  15  8

$$$$