56642951
  -OEChem-04182412472D

 28 28  0     0  0  0  0  0  0999 V2000
    4.4030    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.0486    5.5933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190    8.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0366    8.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2395    6.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2177    7.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7177    6.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6244    8.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343    6.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8711    8.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    4.2125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 27  1  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  2  0  0  0  0
  7 17  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642951

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
321

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAGAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgRYCAABrAjF3gSxmZJqEgisAzTzbAQS8KlnCj0MiBWwKPiKJKKgETCAYAAgiAIYmrcAgAAOAgAAAAAAAAAEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2E)-2-[(4-bromophenyl)methylene]hydrazino]thiazole-4-carboxylic acid;hydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-4-thiazolecarboxylic acid;hydrobromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2<I>E</I>)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid;hydrobromide

> <PUBCHEM_IUPAC_NAME>
2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid;hydrobromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazole-4-carboxylic acid;hydrobromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(N'E)-N'-(4-bromobenzylidene)hydrazino]thiazole-4-carboxylic acid;hydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H8BrN3O2S.BrH/c12-8-3-1-7(2-4-8)5-13-15-11-14-9(6-18-11)10(16)17;/h1-6H,(H,14,15)(H,16,17);1H/b13-5+;

> <PUBCHEM_IUPAC_INCHIKEY>
HKDBHECAFVSGKP-CMZQJCRFSA-N

> <PUBCHEM_EXACT_MASS>
406.87617

> <PUBCHEM_MOLECULAR_FORMULA>
C11H9Br2N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
407.08

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=NNC2=NC(=CS2)C(=O)O)Br.Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1/C=N/NC2=NC(=CS2)C(=O)O)Br.Br

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.87822

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  14  8
11  15  8
14  16  8
15  16  8
17  18  8
3  12  8
3  18  8
7  12  8
7  17  8
9  10  8
9  11  8

$$$$