119194
  -OEChem-05102422562D

 37 40  0     0  0  0  0  0  0999 V2000
    6.4641    2.1560    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3601    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7955   -0.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374   -1.6871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    0.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -2.8485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0250   -2.6332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384   -1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9365   -1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4235   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -2.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -1.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4147   -1.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    2.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330    3.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725    2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    3.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195   -0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475    0.2064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5260   -3.1011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -2.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925    0.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -2.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571    0.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822    3.6440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    2.4265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    3.7650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6396   -2.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7889   -3.2064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 20  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  2  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119194

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oQAAEAAAAAAAAAAAAAAAAWAAAAAwYAAABAAAAACB0AAAHwBQAAABrAjBngw10JdMEACoAyVzdACCgC03EqQJ2AG4dPiIaPrA2bGUIYhogALIy3cUgMAOAAAAAAACgAAAAAAAAAUAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(2-bromophenyl)-8-fluoro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
6-(2-bromophenyl)-8-fluoro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(2-bromophenyl)-8-fluoro-4<I>H</I>-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
6-(2-bromophenyl)-8-fluoro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(2-bromophenyl)-8-fluoranyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(2-bromophenyl)-8-fluoro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H12BrFN4O/c19-13-4-2-1-3-11(13)16-12-7-10(20)5-6-14(12)24-9-23-17(18(21)25)15(24)8-22-16/h1-7,9H,8H2,(H2,21,25)

> <PUBCHEM_IUPAC_INCHIKEY>
OCJHYHKWUWSHEN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
398.01785

> <PUBCHEM_MOLECULAR_FORMULA>
C18H12BrFN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
399.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2=C(N=CN2C3=C(C=C(C=C3)F)C(=N1)C4=CC=CC=C4Br)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2=C(N=CN2C3=C(C=C(C=C3)F)C(=N1)C4=CC=CC=C4Br)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
73.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.01785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  17  8
15  18  8
16  21  8
16  22  8
17  19  8
18  19  8
21  23  8
22  24  8
23  25  8
24  25  8
4  14  8
4  8  8
6  13  8
6  14  8
8  13  8
9  10  8
9  15  8

$$$$