59659041
  -OEChem-05132408142D

 34 35  0     0  0  0  0  0  0999 V2000
    3.7320    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.4453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7320    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -2.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    0.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -2.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    0.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7479   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 21  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
59659041

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
474

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMCBgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAQAAAAADAiBXgAywbIIEAqkAyRiRHDD8OBhCjgImDQwZJgIIKLgkZGEIAxggADoyAcQgAAOSAAAgCAEAwCQAAEAQAgGAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;6-methyl-2-(p-tolyl)-1,3-benzothiazole-7-sulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;6-methyl-2-(4-methylphenyl)-1,3-benzothiazole-7-sulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;6-methyl-2-(4-methylphenyl)-1,3-benzothiazole-7-sulfonate

> <PUBCHEM_IUPAC_NAME>
sodium;6-methyl-2-(4-methylphenyl)-1,3-benzothiazole-7-sulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;6-methyl-2-(4-methylphenyl)-1,3-benzothiazole-7-sulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;6-methyl-2-(p-tolyl)-1,3-benzothiazole-7-sulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13NO3S2.Na/c1-9-3-6-11(7-4-9)15-16-12-8-5-10(2)14(13(12)20-15)21(17,18)19;/h3-8H,1-2H3,(H,17,18,19);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
BWZRHXOWHCXZOQ-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
341.01562987

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12NNaO3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
341.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=NC3=C(S2)C(=C(C=C3)C)S(=O)(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=NC3=C(S2)C(=C(C=C3)C)S(=O)(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.01562987

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3  4  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
13  14  8
15  17  8
15  18  8
17  20  8
18  21  8
19  20  8
19  21  8
2  12  8
2  9  8
7  10  8
7  12  8
8  11  8
8  9  8
9  10  8

$$$$