656582
 OpenBabel05082101102D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.6783   -0.8042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0005    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.4883   -1.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -1.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0005    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8105    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  6  1  0  0  0  0
  1  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  CHG  2   2   1   6  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
656582

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
308

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMCBAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgQAQAAADACB2AAwAYAAAAKIAiFSEHDCABAkAAAIiBkABMgIIDKAlRGAIQBggAAIiYcYiACOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one

>  <PUBCHEM_IUPAC_NAME>
sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;1,1-bis(oxidanylidene)-1,2-benzothiazol-2-id-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;1,1-diketo-1,2-benzothiazol-2-id-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H5NO3S.Na/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);/q;+1/p-1

>  <PUBCHEM_IUPAC_INCHIKEY>
WINXNKPZLFISPD-UHFFFAOYSA-M

>  <PUBCHEM_EXACT_MASS>
204.980958

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H4NNaO3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
205.17

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.[Na+]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.[Na+]

>  <PUBCHEM_CACTVS_TPSA>
60.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.980958

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_NONSTANDARDBOND>
2  6  7

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  13  8
7  10  8
7  8  8
8  11  8

$$$$
