70698664
  -OEChem-05032421352D

 33 36  0     0  0  0  0  0  0999 V2000
    4.8830   -0.8240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830    1.3666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972   -1.9854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820   -0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840   -0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065    0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9814    0.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295   -1.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190   -1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4691   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6616    0.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    1.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    0.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2511    1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9313    1.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    1.9711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244    1.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716   -2.2380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380    1.5131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836   -1.0283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -1.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082    0.3896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788   -0.5182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8545    2.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0582   -0.1577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338    2.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5357    1.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3 11  2  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70698664

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAABAAAAACB0AAAHAAAAAAADAjBHgQ90JcMEACgAzRnZACCgC0xEqAJ2AA4dJiIaOLA2ZGUIAhogALIyCcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-phenyl-6H-imidazo[1,5-a][1,4]benzodiazepine

> <PUBCHEM_IUPAC_CAS_NAME>
4-phenyl-6H-imidazo[1,5-a][1,4]benzodiazepine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-phenyl-6<I>H</I>-imidazo[1,5-a][1,4]benzodiazepine

> <PUBCHEM_IUPAC_NAME>
4-phenyl-6H-imidazo[1,5-a][1,4]benzodiazepine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-phenyl-6H-imidazo[1,5-a][1,4]benzodiazepine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-phenyl-6H-imidazo[1,5-a][1,4]benzodiazepine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13N3/c1-2-6-13(7-3-1)17-16-11-18-12-20(16)15-9-5-4-8-14(15)10-19-17/h1-9,11-12H,10H2

> <PUBCHEM_IUPAC_INCHIKEY>
KJFSIVATHQJZNJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
259.110947427

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13N3

> <PUBCHEM_MOLECULAR_WEIGHT>
259.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2=CC=CC=C2N3C=NC=C3C(=N1)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2=CC=CC=C2N3C=NC=C3C(=N1)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
30.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.110947427

> <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>
1  11  8
1  5  8
10  14  8
12  15  8
14  15  8
16  18  8
17  19  8
18  20  8
19  20  8
3  11  8
3  13  8
4  10  8
4  6  8
5  13  8
6  12  8
9  16  8
9  17  8

$$$$