114888
  -OEChem-10101305022D

 36 38  0     0  0  0  0  0  0999 V2000
    2.0000    0.5840    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9036    2.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0250   -1.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7955    0.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374   -0.7430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    1.4477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -1.9044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384   -0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609    0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9365   -0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4235   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7713    2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4147   -0.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0162   -1.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6266   -2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    0.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475    1.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5260   -2.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -1.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    2.0796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0403    2.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2127    2.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925    1.5942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -1.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5656   -1.2691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8286   -0.9656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1355   -2.7270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0050   -2.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1177   -1.9702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
114888

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
461

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAABYAAAACxwAAAHgIAAAAADArhniY32JcMFACoAyXzfASCgC03F6AJ2AG4fsiKbnrB/7mXMYhuhgLY6ec8iACOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14ClN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QORLMYYHZLDYOR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
319.072369

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
319.74296

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)Cl)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)Cl)C

> <PUBCHEM_CACTVS_TPSA>
64.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.072369

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  11  8
10  15  8
11  17  8
15  18  8
17  20  8
18  20  8
5  14  8
5  8  8
7  12  8
7  14  8
8  12  8

$$$$