6621516
  -OEChem-04242415222D

 33 34  0     0  0  0  0  0  0999 V2000
    7.8600   -2.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -1.9453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -3.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 15  2  0  0  0  0
  3 12  2  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6 14  2  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6621516

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
351

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQQQAAADQiBlgAzwLLAAACsASVyUACCAAQhEgkImCEwdJiIYLLA0dGUJAhokQJIyCcQAAAIAAAAAAQAACAAAAAACAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methyl-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2,1,3-benzothiadiazol-4-ylamino)-sulfanylidenemethyl]-3-methylbutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide

> <PUBCHEM_IUPAC_NAME>
N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methyl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyl-N-(piazthiol-4-ylthiocarbamoyl)butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14N4OS2/c1-7(2)6-10(17)14-12(18)13-8-4-3-5-9-11(8)16-19-15-9/h3-5,7H,6H2,1-2H3,(H2,13,14,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
UOUUBWCGJLOSMH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
294.06090343

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14N4OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
294.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(=O)NC(=S)NC1=CC=CC2=NSN=C21

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(=O)NC(=S)NC1=CC=CC2=NSN=C21

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.06090343

> <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>
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>
1  6  8
1  7  8
13  14  8
13  17  8
14  16  8
16  18  8
17  19  8
18  19  8
6  14  8
7  16  8

$$$$