2858406
  -OEChem-05082404292D

 26 27  0     0  0  0  0  0  0999 V2000
    3.8443    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8997    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4851    3.0949    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    4.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878    3.0906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4851    4.7044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878    4.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0687    3.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    3.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687    3.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    3.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3962    5.2983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    5.3026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    2.4967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687    3.2797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6887    3.8997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687    4.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    5.3026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    2.4967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2858406

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
258

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABEEAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAAAB8AAAHAYIAAAADArBXiQ/kJYIEAimAzRnZACS1K9xl7gd2CA4dpiIaKLBmxGUoAhoiAJIyCcQgIAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(4-chlorophenyl)-2-methyl-imidazo[2,1-b][1,3,4]thiadiazole;hydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole;hydrobromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole;hydrobromide

> <PUBCHEM_IUPAC_NAME>
6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole;hydrobromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(4-chlorophenyl)-2-methyl-imidazo[2,1-b][1,3,4]thiadiazole;hydrobromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(4-chlorophenyl)-2-methyl-imidazo[2,1-b][1,3,4]thiadiazole;hydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H8ClN3S.BrH/c1-7-14-15-6-10(13-11(15)16-7)8-2-4-9(12)5-3-8;/h2-6H,1H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
LRWOYLWKGMQPEG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
328.93891

> <PUBCHEM_MOLECULAR_FORMULA>
C11H9BrClN3S

> <PUBCHEM_MOLECULAR_WEIGHT>
330.63

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN2C=C(N=C2S1)C3=CC=C(C=C3)Cl.Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN2C=C(N=C2S1)C3=CC=C(C=C3)Cl.Br

> <PUBCHEM_CACTVS_TPSA>
58.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.93891

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
12  14  8
13  15  8
14  17  8
15  17  8
3  11  8
3  8  8
4  6  8
4  8  8
4  9  8
5  7  8
5  8  8
6  11  8
7  9  8

$$$$