2328
 OpenBabel05082101102D

 28 29  0  0  0  0  0  0  0  0999 V2000
    5.5321   -0.6900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321   -1.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2328

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
385

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgAQQAAADCjBmAQywIJAAACIAiVSUDCCAAAkAgAIiAEIZMgIIDqA1ZGEIYhglgCIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-isopropyl-2,2-dioxo-1H-2lambda6,1,3-benzothiadiazin-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2,2-dioxo-3-propan-2-yl-1H-2lambda6,1,3-benzothiadiazin-4-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-dioxo-3-propan-2-yl-1<I>H</I>-2&lambda;<SUP>6</SUP>,1,3-benzothiadiazin-4-one

>  <PUBCHEM_IUPAC_NAME>
2,2-dioxo-3-propan-2-yl-1H-2lambda6,1,3-benzothiadiazin-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-bis(oxidanylidene)-3-propan-2-yl-1H-2lambda6,1,3-benzothiadiazin-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-isopropyl-2,2-diketo-1H-2lambda6,1,3-benzothiadiazin-4-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZOMSMJKLGFBRBS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.8

>  <PUBCHEM_EXACT_MASS>
240.056863

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12N2O3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
240.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O

>  <PUBCHEM_CACTVS_TPSA>
74.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.056863

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
10  14  8
13  15  8
14  16  8
15  16  8
9  10  8
9  13  8

$$$$
