23668198
  -OEChem-05241304112D

 26 25  0     0  0  0  0  0  0999 V2000
    3.0000   -2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.7500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23668198

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
318

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMCBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAIQAAACAiBEAQywIMAAACCACRCQDCCAAAhAgAIiAAIZIgIICLAkZGEIAhggABIyAcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;N-[4-(dimethylamino)phenyl]iminosulfamate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;N-[4-(dimethylamino)phenyl]iminosulfamate

> <PUBCHEM_IUPAC_NAME>
sodium;N-[4-(dimethylamino)phenyl]iminosulfamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;N-[4-(dimethylamino)phenyl]iminosulfamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;N-[4-(dimethylamino)phenyl]iminosulfamate

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

> <PUBCHEM_IUPAC_INCHIKEY>
IWDQPCIQCXRBQP-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
251.034056

> <PUBCHEM_MOLECULAR_FORMULA>
C8H10N3NaO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
251.238069

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
93.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
251.034056

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_NONSTANDARDBOND>
2  3  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
12  13  8
12  14  8
9  10  8
9  11  8

$$$$