1986
 OpenBabel05082101102D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2144    0.3481    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    0.6269    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5234   -0.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9053    1.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -1.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.3481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -0.9120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654    0.6571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -0.9120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653    0.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6262    0.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943    1.2636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.5777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.1796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.6017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  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>
1986

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
297

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjsABgAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQYQAAAAACBgAADEALAAAouAAEQMHAYAQJAAAkFAAAAAACAAAAACAAAAAAQEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide

>  <PUBCHEM_IUPAC_CAS_NAME>
N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide

>  <PUBCHEM_IUPAC_NAME>
N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)ethanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetazolamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)

>  <PUBCHEM_IUPAC_INCHIKEY>
BZKPWHYZMXOIDC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.3

>  <PUBCHEM_EXACT_MASS>
221.988132

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H6N4O3S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=NN=C(S1)S(=O)(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=NN=C(S1)S(=O)(=O)N

>  <PUBCHEM_CACTVS_TPSA>
152

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
221.988132

>  <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>
2  10  8
2  11  8
7  10  8
7  9  8
9  11  8

$$$$
