53299662
  -OEChem-05082406512D

 41 45  0     1  0  0  0  0  0999 V2000
    7.8287   -1.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1113    0.3032    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.7775    1.0489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2968    1.7013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2742    1.9130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    0.7169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7833   -0.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7774   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792   -1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1876   -1.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4471   -1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1850   -0.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3663   -0.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6461    0.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9888   -1.2270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3292   -1.9837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5540   -1.7412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7234   -0.9289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0846   -2.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9094   -2.3261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3944    0.9865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.5151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53299662

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
906

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAYIAAAAgQIAAAAAAAACAAAAAHgAYAAAADCjBgAQBAAICAACqAyVyVACAAAAgAAAcKAC4AFiIQAIAgQAEAAAAgAIIgEIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N6O/c25-18-16(17-21-22-23-24(17)13-7-3-4-8-13)19-14-9-11-5-1-2-6-12(11)10-15(14)20-18/h1-2,5-6,9-10,13H,3-4,7-8H2,(H,21,23)/b17-16+

> <PUBCHEM_IUPAC_INCHIKEY>
DTFOWJUAEDMXTR-WUKNDPDISA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
332.13855916

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
332.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C1)N2C(=C3C(=O)N=C4C=C5C=CC=CC5=CC4=N3)N=NN2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C1)N2/C(=C/3\C(=O)N=C4C=C5C=CC=CC5=CC4=N3)/N=NN2

> <PUBCHEM_CACTVS_TPSA>
81.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.13855916

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
16  17  8
16  19  8
17  21  8
18  19  8
18  20  8
18  22  8
20  21  8
20  23  8
22  24  8
23  25  8
24  25  8

$$$$