86412
  -OEChem-04192419232D

 19 20  0     0  0  0  0  0  0999 V2000
    4.6783   -0.4453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    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
    1.4631   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86412

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
212

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzIABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQIQAAADAiB3gCywbAAAAiuAyRyQACDJBAkAhAYmDUwZNgIILKglZGAIQBggAAIyYcciACOAAAAQAAEAQAAAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
S-methyl 1,2,3-benzothiadiazole-7-carbothioate

> <PUBCHEM_IUPAC_CAS_NAME>
1,2,3-benzothiadiazole-7-carbothioic acid S-methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>S</I>-methyl 1,2,3-benzothiadiazole-7-carbothioate

> <PUBCHEM_IUPAC_NAME>
S-methyl 1,2,3-benzothiadiazole-7-carbothioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
S-methyl 1,2,3-benzothiadiazole-7-carbothioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,3-benzothiadiazole-7-carbothioic acid S-methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UELITFHSCLAHKR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
209.99215517

> <PUBCHEM_MOLECULAR_FORMULA>
C8H6N2OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
210.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC(=O)C1=C2C(=CC=C1)N=NS2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC(=O)C1=C2C(=CC=C1)N=NS2

> <PUBCHEM_CACTVS_TPSA>
96.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
209.99215517

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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  5  8
1  7  8
10  11  8
4  5  8
4  8  8
6  7  8
6  9  8
7  8  8
8  10  8
9  11  8

$$$$