53299660
  -OEChem-05092411172D

 38 41  0     0  0  0  0  0  0999 V2000
    6.3981    2.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026   -0.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808   -0.3981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116    1.2111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    0.4679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.8044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0331   -1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5631   -1.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337   -1.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0936   -2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642   -1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624   -1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0942   -2.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4222   -3.3299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446   -2.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329   -0.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841   -2.5059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821   -1.8646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5408   -1.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296    0.0686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    0.2658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780   -0.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031   -3.3864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.6372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  2  0  0  0  0
  7 19  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  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
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  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
M  END
> <PUBCHEM_COMPOUND_CID>
53299660

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
747

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oAAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAACBAAAAHgAYAAAADAiBmAAzwIICAACqAyVyVACCBAAhAAAcqACwRNiIYCLAkZGEIAhggAJIyGcQgEAOAAACAAACAAAAAAQAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14N6O/c1-10-6-5-7-11(2)15(10)23-16(20-21-22-23)14-17(24)19-13-9-4-3-8-12(13)18-14/h3-9H,1-2H3,(H,20,22)/b16-14-

> <PUBCHEM_IUPAC_INCHIKEY>
DUKZEIYWTYWJDV-PEZBUJJGSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
318.12290909

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
318.33

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

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

> <PUBCHEM_CACTVS_TPSA>
81.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.12290909

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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
13  17  8
14  17  8
18  19  8
18  21  8
19  22  8
21  23  8
22  24  8
23  24  8
8  10  8
8  9  8
9  13  8

$$$$