8808
  -OEChem-04192409072D

 26 26  0     0  0  0  0  0  0999 V2000
    3.0000   -2.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    3.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    4.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    4.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    3.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -3.6550    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  7  1  0  0  0  0
  2 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8808

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
313

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAISAAACAiBEAQywIMAAICCACRCQDCCAAAhAgAIiAAIZIgIICLAkZGEIAhggABIyAcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(dimethylamino)phenyl]iminosulfamic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[4-(dimethylamino)phenyl]iminosulfamic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(dimethylamino)phenyl]iminosulfamic acid

> <PUBCHEM_IUPAC_NAME>
[4-(dimethylamino)phenyl]iminosulfamic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(dimethylamino)phenyl]iminosulfamic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(dimethylamino)phenyl]iminosulfamic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H11N3O3S/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14/h3-6H,1-2H3,(H,12,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
FLTYACUMGDVPLP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
229.05211239

> <PUBCHEM_MOLECULAR_FORMULA>
C8H11N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
229.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
90.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
229.05211239

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  13  8
11  12  8
11  13  8
8  10  8
8  9  8
9  12  8

$$$$