5987
 OpenBabel05082101102D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.4030    0.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5987

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
92.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQACMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQSAAAAAAAAAAAAAAAAIAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sulfamic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
sulfamic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
sulfamic acid

>  <PUBCHEM_IUPAC_NAME>
sulfamic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sulfamic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfamic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)

>  <PUBCHEM_IUPAC_INCHIKEY>
IIACRCGMVDHOTQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.6

>  <PUBCHEM_EXACT_MASS>
96.983364

>  <PUBCHEM_MOLECULAR_FORMULA>
H3NO3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
97.1

>  <PUBCHEM_OPENEYE_CAN_SMILES>
NS(=O)(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
NS(=O)(=O)O

>  <PUBCHEM_CACTVS_TPSA>
88.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
96.983364

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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

$$$$
