5556
  -OEChem-04202400192D

 35 38  0     0  0  0  0  0  0999 V2000
    2.0000   -0.2812    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.2349    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8374   -1.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    0.5824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4235   -1.8947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -2.7696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9365   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -1.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036    1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -0.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518   -3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    2.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330    3.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725    2.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195   -0.4684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475    0.2853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -2.4974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925    0.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -2.0187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226   -2.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044   -3.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811   -3.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571    1.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822    3.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    2.5054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    3.8439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5556

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
472

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7gAAGAAAAAAAAAAAAAAAAAWAAAAAwYAAABAAAAACB0AAAHAIIAAAADArBGyQz0IcMEACiAyZiZACSgCshB6AdiAAwZpiIaKLBm5GUIAhgiALIyCcQgMAOAABAIAADAAAAAIBAAAYAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

> <PUBCHEM_IUPAC_CAS_NAME>
8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

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

> <PUBCHEM_IUPAC_NAME>
8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-chloranyl-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JOFWLTCLBGQGBO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
342.0439018

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12Cl2N4

> <PUBCHEM_MOLECULAR_WEIGHT>
343.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl

> <PUBCHEM_CACTVS_TPSA>
43.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.0439018

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
13  16  8
14  19  8
14  20  8
15  17  8
16  17  8
19  21  8
20  22  8
21  23  8
22  23  8
3  12  8
3  9  8
5  6  8
5  9  8
6  12  8
7  13  8
7  8  8
8  15  8

$$$$