372804
  -OEChem-04162402202D

 43 47  0     1  0  0  0  0  0999 V2000
    5.2788   -2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.9511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4851   -0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687   -0.9511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4851   -1.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878   -0.1420    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5388   -0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388   -1.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878   -1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9479    1.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006    1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687   -0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389    2.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916    1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5687   -0.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5687   -1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5687   -0.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5687   -1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0687   -0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754   -0.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    1.4233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858    0.5562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    0.4519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.3540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    2.9640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    3.3008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.4519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -2.3540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.9511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2587    0.4519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2587   -2.3540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8787    0.4519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8787   -2.3540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6887   -0.9511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  2  0  0  0  0
 13 30  1  0  0  0  0
 14 20  1  0  0  0  0
 14 31  1  0  0  0  0
 15 21  2  0  0  0  0
 15 32  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
372804

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWLAAAAwYMAAAAAWAAAB1AAAHgAIAAAADCjBngQwwJMAAACqAyVyUACSBAQnEgAYmAG4dMgIYDrA0ZGUIYhgjgDIyUcciICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5,6-triphenyl-6H-pyrrolo[3,4-d]triazol-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2,5,6-triphenyl-6H-pyrrolo[3,4-d]triazol-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,5,6-triphenyl-6<I>H</I>-pyrrolo[3,4-d]triazol-4-one

> <PUBCHEM_IUPAC_NAME>
2,5,6-triphenyl-6H-pyrrolo[3,4-d]triazol-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5,6-triphenyl-6H-pyrrolo[3,4-d][1,2,3]triazol-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5,6-triphenyl-6H-pyrrolo[3,4-d]triazol-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16N4O/c27-22-20-19(23-26(24-20)18-14-8-3-9-15-18)21(16-10-4-1-5-11-16)25(22)17-12-6-2-7-13-17/h1-15,21H

> <PUBCHEM_IUPAC_INCHIKEY>
KFCHUOBLEBHPLH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
352.13241115

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
352.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2C3=NN(N=C3C(=O)N2C4=CC=CC=C4)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2C3=NN(N=C3C(=O)N2C4=CC=CC=C4)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
51

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.13241115

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  14  8
11  15  8
12  17  8
13  18  8
14  20  8
15  21  8
16  23  8
16  24  8
17  19  8
18  19  8
20  22  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
3  4  8
3  7  8
4  5  8
5  8  8
6  9  3
7  8  8
9  12  8
9  13  8

$$$$