65959
  -OEChem-04252404352D

 36 38  0     0  0  0  0  0  0999 V2000
    2.5578    1.9656    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491    2.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0706   -1.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8411    0.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830   -0.7430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830    1.4477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972   -1.9044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840   -0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065    0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820   -0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4691   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190   -1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169    2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602   -0.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0618   -1.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6721   -2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651    0.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3930    1.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716   -2.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744   -1.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3755    2.0796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0859    2.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2583    2.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -1.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082    0.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -1.2691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8742   -0.9656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1810   -2.7270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0506   -2.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1633   -1.9702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  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
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 20 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  ISO  1   1 123
M  END
> <PUBCHEM_COMPOUND_CID>
65959

> <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>
AAADccBzMAAAAgAAAAAAAAAAAAAAAWAAAAAwAAAABYAAAACxwAAAHgAgAAAADAjjngY32JcMFACoAyXzfASCgC03EqAJ2AG4fMiKbnrA/bmXMYhuhgLY6Wc8iACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 7-(123I)iodanyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
7-(123I)iodanyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 7-(<SUP>123</SUP>I)iodanyl-5-methyl-6-oxo-4<I>H</I>-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 7-(123I)iodanyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 7-(123I)iodanyl-5-methyl-6-oxidanylidene-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-(123I)iodanyl-6-keto-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14IN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3/i16-4

> <PUBCHEM_IUPAC_INCHIKEY>
FRIZVHMAECRUBR-KIWWSDKQSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
407.00911

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14IN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
407.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC=C3I)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC=C3[123I])C

> <PUBCHEM_CACTVS_TPSA>
64.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.00911

> <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>
1

> <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

$$$$