53299654
  -OEChem-04192418182D

 44 47  0     0  0  0  0  0  0999 V2000
    7.2622    2.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3667   -0.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3448   -0.3981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.8044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.8044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1757    1.2111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8448    0.4679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8972   -1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4272   -1.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978   -1.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    2.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577   -2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4265   -1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583   -2.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    3.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863   -3.3299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087   -2.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5970   -0.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4482   -2.5059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0462   -1.8646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049   -1.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937    0.0686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394    0.2658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421   -0.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672   -3.3864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    1.3159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    0.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    3.3642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.1406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    2.2928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  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  7  1  0  0  0  0
  3 31  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
 10 20  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 23  2  0  0  0  0
 19 29  1  0  0  0  0
 20 23  1  0  0  0  0
 20 30  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53299654

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
834

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAACBAAAAHgAYAAAADAiBmAAzwIICAACqAyVyVACCBAAhAAAcqACwRNiIYCLAkZGEIAhggAJIyGcQgEAOAAACAAACAAAAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E)-3-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]-6,7-dimethyl-quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3E)-3-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]-6,7-dimethyl-2-quinoxalinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>)-3-[1-(2,6-dimethylphenyl)-2<I>H</I>-tetrazol-5-ylidene]-6,7-dimethylquinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
(3E)-3-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]-6,7-dimethylquinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E)-3-[1-(2,6-dimethylphenyl)-2H-1,2,3,4-tetrazol-5-ylidene]-6,7-dimethyl-quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E)-3-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]-6,7-dimethyl-quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N6O/c1-10-6-5-7-11(2)17(10)25-18(22-23-24-25)16-19(26)21-15-9-13(4)12(3)8-14(15)20-16/h5-9H,1-4H3,(H,22,24)/b18-16-

> <PUBCHEM_IUPAC_INCHIKEY>
BXWJBBRNLFDVOI-VLGSPTGOSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
346.15420922

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
346.4

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

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

> <PUBCHEM_CACTVS_TPSA>
81.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.15420922

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  20  8
13  14  8
13  17  8
14  18  8
15  16  8
15  17  8
16  18  8
19  23  8
20  23  8
8  10  8
8  9  8
9  19  8

$$$$