53299664
  -OEChem-05251317472D

 44 48  0     0  0  0  0  0  0999 V2000
    8.1962   -2.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2968    0.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2742    0.4168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -0.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -2.8486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1113   -1.1930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7775   -0.4472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8240    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    1.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8245    1.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -1.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8778    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516    1.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3502    1.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2978    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8782    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -2.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.4339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2043    3.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7319    2.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5242    0.9842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3309    1.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9698    1.8861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3694    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7708    0.5939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713   -0.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249   -0.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5851    3.3949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.6468    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 33  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 15  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 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 23  2  0  0  0  0
 19 31  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 28  2  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53299664

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
980

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAQAAAAAwQIEAAAAAAACBAAAAHgAYAAAADAiBmAAzwIICAACqAyVyVACCBAAhAAAcqACwRNiIYCLAkZGEIAhggAJIyGcQgEAOAAACAAACAAAAAAQAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16N6O/c1-12-6-5-7-13(2)19(12)27-20(24-25-26-27)18-21(28)23-17-11-15-9-4-3-8-14(15)10-16(17)22-18/h3-11H,1-2H3,(H,24,26)/b20-18-

> <PUBCHEM_IUPAC_INCHIKEY>
MAVGPQOWMATTFG-ZZEZOPTASA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
368.138559

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
368.39134

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)C)N2C(=C3C(=O)N=C4C=C5C=CC=CC5=CC4=N3)N=NN2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)C)N2/C(=C\3/C(=O)N=C4C=C5C=CC=CC5=CC4=N3)/N=NN2

> <PUBCHEM_CACTVS_TPSA>
81.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.138559

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  8
13  15  8
13  17  8
14  16  8
14  17  8
14  25  8
15  18  8
16  18  8
16  26  8
19  23  8
20  23  8
25  27  8
26  28  8
27  28  8
8  10  8
8  9  8
9  19  8

$$$$