44522996
  -OEChem-04192417292D

 47 51  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
    8.0687    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
    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
    5.5878    1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4851    1.7558    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
    4.0000    0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957    2.7063    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
    4.3006   -1.0169    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
    3.5000    1.8171    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
    3.9916   -1.9680    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
    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
    4.6607   -2.7111    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
    2.5000    0.0850    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
   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
    8.3850    2.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9883    3.2956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    2.8989    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
    6.5544   -1.4233    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
    3.8100   -0.4519    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
    6.0537   -2.9640    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
    4.4691   -3.3008    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
    2.1900   -0.4519    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
   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  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 23  1  0  0  0  0
 16 35  1  0  0  0  0
 17 24  2  0  0  0  0
 17 36  1  0  0  0  0
 18 22  2  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 26  1  0  0  0  0
 20 39  1  0  0  0  0
 21 27  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44522996

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
548

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWLAAAAwYMAAAAAWAAAB1AAAHgAIAAAADCjBngQywJMIAACqAyVyVACSBCAlAgAYmCE4ZNgIYHrA0dGUpYhgjgDIyUcciMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-2,5,6-triphenyl-6H-pyrrolo[3,4-c]pyrazol-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-2,5,6-triphenyl-6H-pyrrolo[3,4-c]pyrazol-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-2,5,6-triphenyl-6<I>H</I>-pyrrolo[3,4-c]pyrazol-4-one

> <PUBCHEM_IUPAC_NAME>
3-methyl-2,5,6-triphenyl-6H-pyrrolo[3,4-c]pyrazol-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-2,5,6-triphenyl-6H-pyrrolo[3,4-c]pyrazol-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyl-2,5,6-triphenyl-6H-pyrrolo[3,4-c]pyrazol-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19N3O/c1-17-21-22(25-27(17)20-15-9-4-10-16-20)23(18-11-5-2-6-12-18)26(24(21)28)19-13-7-3-8-14-19/h2-16,23H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VMEOTDOTDMGYLX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
365.152812238

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
365.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=NN1C3=CC=CC=C3)C(N(C2=O)C4=CC=CC=C4)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=NN1C3=CC=CC=C3)C(N(C2=O)C4=CC=CC=C4)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
38.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.152812238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  14  8
10  15  8
11  16  8
11  17  8
13  20  8
13  21  8
14  18  8
15  19  8
16  23  8
17  24  8
18  22  8
19  22  8
20  26  8
21  27  8
23  25  8
24  25  8
26  28  8
27  28  8
3  4  8
3  9  8
4  6  8
5  10  3
6  7  8
7  9  8

$$$$