71228
  -OEChem-04232416072D

 34 36  0     0  0  0  0  0  0999 V2000
    2.0000    0.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168   -2.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124   -2.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9184   -0.9656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388   -1.7732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861   -0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980   -0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274   -0.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364   -1.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367    0.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398   -3.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7729    1.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824    1.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906    2.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    2.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    3.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113   -0.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152   -1.3731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384   -0.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270    0.5986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    1.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464    0.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360   -3.2154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808   -3.6782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435   -2.9334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2295    1.0024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909    1.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5821    2.5836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435    3.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    3.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71228

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
408

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAABYAAAACxwAAAHgAYAAAACAiBlgQz8JNjAACqASdycACSBAIhEgAduSE4dJiIYGrI2dGUpAhgnwLIyAcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,8-dimethyl-4-phenyl-2H-pyrazolo[3,4-b][1,4]diazepine-5,7-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3,8-dimethyl-4-phenyl-2H-pyrazolo[3,4-b][1,4]diazepine-5,7-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,8-dimethyl-4-phenyl-2<I>H</I>-pyrazolo[3,4-b][1,4]diazepine-5,7-dione

> <PUBCHEM_IUPAC_NAME>
3,8-dimethyl-4-phenyl-2H-pyrazolo[3,4-b][1,4]diazepine-5,7-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,8-dimethyl-4-phenyl-2H-pyrazolo[3,4-b][1,4]diazepine-5,7-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,8-dimethyl-4-phenyl-2H-pyrazolo[3,4-b][1,4]diazepine-5,7-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14N4O2/c1-9-13-14(16-15-9)17(2)11(19)8-12(20)18(13)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
RHZDHINXKVZTEF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
270.11167570

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
270.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=NN1)N(C(=O)CC(=O)N2C3=CC=CC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=NN1)N(C(=O)CC(=O)N2C3=CC=CC=C3)C

> <PUBCHEM_CACTVS_TPSA>
69.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.11167570

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
13  16  8
13  17  8
16  18  8
17  19  8
18  20  8
19  20  8
5  6  8
5  9  8
6  8  8
7  8  8
7  9  8

$$$$