5081
  -OEChem-05142414242D

 38 40  0     0  0  0  0  0  0999 V2000
    6.3749    2.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4964   -1.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2668    0.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -0.7430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    1.4477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4230   -1.9044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713    0.5840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -0.0933    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7707    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    8.2097   -0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4323    0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4078   -0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853    0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8948   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8088    1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4448   -1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6552   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948    0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2426    2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -0.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4876   -1.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0979   -2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9909    0.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8188    1.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9974   -2.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002   -1.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0638    1.5942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8012    2.0796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    2.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6840    2.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047   -1.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0369   -1.2691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2999   -0.9656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6068   -2.7270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4763   -2.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5890   -1.9702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 22  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 16 27  1  0  0  0  0
 17 21  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5081

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
563

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAABYAAAACxwAAAHgAIAAAADAjhngY32JcMFACqAyXzfASCgC03EqAJ2AG4fMiKbnrA/bmXMYhuhgLY6ec8iACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 8-azido-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
8-azido-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 8-azido-5-methyl-6-oxo-4<I>H</I>-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 8-azido-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 8-azido-5-methyl-6-oxidanylidene-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-azido-6-keto-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9(18-19-16)4-5-11(10)21(12)8-17-13/h4-6,8H,3,7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CFSOJZTUTOQNIA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
326.11273833

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14N6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
326.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)N=[N+]=[N-])C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)N=[N+]=[N-])C

> <PUBCHEM_CACTVS_TPSA>
78.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.11273833

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  14  8
12  13  8
12  17  8
13  18  8
17  21  8
18  20  8
20  21  8
4  10  8
4  16  8
6  14  8
6  16  8

$$$$