3261
  -OEChem-04262412562D

 32 35  0     0  0  0  0  0  0999 V2000
    2.0000   -0.5391    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8374   -1.8661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    0.3246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4235   -2.1525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -3.0275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9365   -1.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139   -0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384   -1.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609   -0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036    1.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -2.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234   -0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -2.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -1.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725    2.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    3.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195   -0.7263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475    0.0275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -2.7552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925    0.4711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5260   -3.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -2.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851    2.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571    0.7880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    2.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    3.5861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 17 19  1  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 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3261

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
407

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7gAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAABAAAAACB0AAAHAIIAAAADArBGyQ10IcMEACiAyZjZACSgCsxh6AdyAA4ZpiIaKLBm5GUIAhgiALIyCcQgMAOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

> <PUBCHEM_IUPAC_CAS_NAME>
8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-chloro-6-phenyl-4<I>H</I>-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

> <PUBCHEM_IUPAC_NAME>
8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-chloranyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
CDCHDCWJMGXXRH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
294.0672241

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11ClN4

> <PUBCHEM_MOLECULAR_WEIGHT>
294.74

> <PUBCHEM_REFERENCE_STANDARDIZATION>
Bypass - this structure was created from CID 3261

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
43.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.0672241

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11  17  8
11  18  8
12  15  8
13  16  8
15  16  8
17  19  8
18  20  8
19  21  8
2  14  8
2  9  8
20  21  8
4  5  8
4  9  8
5  14  8
6  12  8
6  7  8
7  13  8

$$$$