54600223
  -OEChem-04262418342D

 46 49  0     0  0  0  0  0  0999 V2000
    4.0812    4.6227    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.8179    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8319    2.2149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1207    9.1251    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2690    6.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    5.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    5.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    3.0132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6367    3.6087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    3.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    3.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    3.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648    4.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648    4.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7397    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4718    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4718    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.0079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548    5.2209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    5.2209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.3549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4718    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0688    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.1279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8747    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4718    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7407    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  5 42  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 21  1  0  0  0  0
  9 25  2  0  0  0  0
 10 31  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 40  1  0  0  0  0
 28 30  2  0  0  0  0
 28 41  1  0  0  0  0
 29 31  2  0  0  0  0
 29 43  1  0  0  0  0
 30 31  1  0  0  0  0
 30 44  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
54600223

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
725

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MCBgAAAAAAAAAAAAAAAAAWLAAAAwYMAAAAAAAFgB/gAAHAQQCAAADAiBXgAywbJIEIqkAyRiRHDD8OBhCjhImDwwZJgIIKLgkZGEIAxgkADoyAcQgAAOCAAAgCAEAwAQAAEAQAgGAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H15N3O3S3.Na/c1-11-2-8-16-18(19(11)30(25,26)27)29-21(24-16)13-5-9-15-17(10-13)28-20(23-15)12-3-6-14(22)7-4-12;/h2-10H,22H2,1H3,(H,25,26,27);/q;+1

> <PUBCHEM_IUPAC_INCHIKEY>
RSRNHSYYBLEMOI-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
476.01732415

> <PUBCHEM_MOLECULAR_FORMULA>
C21H15N3NaO3S3+

> <PUBCHEM_MOLECULAR_WEIGHT>
476.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC=C(C=C5)N)S(=O)(=O)O.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC=C(C=C5)N)S(=O)(=O)O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
171

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.01732415

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  15  8
11  12  8
11  13  8
12  14  8
13  17  8
14  19  8
16  20  8
16  22  8
17  19  8
18  20  8
18  21  8
21  23  8
22  23  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
3  18  8
3  25  8
30  31  8
8  13  8
8  15  8
9  21  8
9  25  8

$$$$