58612661
  -OEChem-04192411202D

 47 49  0     0  0  0  0  0  0999 V2000
    3.7320    1.1160    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.0792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6160    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1160    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7320    1.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.6887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    0.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    0.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -0.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8179   -0.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8179   -3.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4379   -0.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4379   -3.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2479   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279   -1.1300    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  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 23  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 28  1  0  0  0  0
 26 41  1  0  0  0  0
 27 29  2  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
58612661

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
683

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MCBgAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHAQAAAAADAjBXgQywbIIEAqkAzRjRHDD8OBhCjgImDQwZJgIIKLgkZGEIAxggADoyAcQgAAOSAAAgCAEAwCQAAEAQAgGAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;6-methyl-2-[4-(p-tolyliminomethyl)phenyl]-1,3-benzothiazole-7-sulfonate

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;6-methyl-2-[4-(p-tolyliminomethyl)phenyl]-1,3-benzothiazole-7-sulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18N2O3S2.Na/c1-14-3-10-18(11-4-14)23-13-16-6-8-17(9-7-16)22-24-19-12-5-15(2)21(20(19)28-22)29(25,26)27;/h3-13H,1-2H3,(H,25,26,27);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
TZXWMUQDRDIZTM-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
444.05782904

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17N2NaO3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
444.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)N=CC2=CC=C(C=C2)C3=NC4=C(S3)C(=C(C=C4)C)S(=O)(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N=CC2=CC=C(C=C2)C3=NC4=C(S3)C(=C(C=C4)C)S(=O)(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.05782904

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  11  8
11  14  8
12  15  8
14  15  8
16  18  8
16  19  8
18  21  8
19  22  8
2  10  8
2  13  8
20  21  8
20  22  8
24  26  8
24  27  8
25  28  8
25  29  8
26  28  8
27  29  8
7  11  8
7  13  8
9  10  8
9  12  8

$$$$