54669689
  -OEChem-04232413112D

 51 55  0     0  0  0  0  0  0999 V2000
    5.5443    1.0587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2540    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2950   -1.3491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.5508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0997    0.0448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6669   -2.9440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2028   -0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0688   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8009   -2.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9348   -0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0688   -2.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8009   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9348   -2.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5329   -2.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3989   -2.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -1.1490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    1.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    1.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9348   -0.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5319   -2.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378   -1.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9348   -3.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6669   -3.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9314   -1.9690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1344   -1.9690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0889   -3.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9359   -3.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7089   -2.4070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 48  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 18  1  0  0  0  0
  8 22  2  0  0  0  0
  9 26  1  0  0  0  0
  9 31  1  0  0  0  0
  9 45  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
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 13 19  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
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 17 19  2  0  0  0  0
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 18 23  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
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 23 37  1  0  0  0  0
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 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 41  1  0  0  0  0
 28 30  2  0  0  0  0
 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
 30 44  1  0  0  0  0
 31 32  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
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 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54669689

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
755

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWLAAAAwYMAAAAAAAFgB/gAAHAQQCAAADAjBXgQywbLIEIqkAyRiRHDD8OBhCjhImLw4ZJgIIKLgkZGEIAxgkADoyAcQgAAOCAAAgCAEAwAQAAEAQAgGAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H19N3O3S3/c1-3-24-16-8-5-14(6-9-16)22-25-17-11-7-15(12-19(17)30-22)23-26-18-10-4-13(2)21(20(18)31-23)32(27,28)29/h4-12,24H,3H2,1-2H3,(H,27,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
OEQVKHDQXOEPOG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
481.05885500

> <PUBCHEM_MOLECULAR_FORMULA>
C23H19N3O3S3

> <PUBCHEM_MOLECULAR_WEIGHT>
481.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)C4=NC5=C(S4)C(=C(C=C5)C)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)C4=NC5=C(S4)C(=C(C=C5)C)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
481.05885500

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  14  8
10  11  8
10  12  8
11  13  8
12  17  8
13  19  8
15  20  8
15  21  8
16  18  8
16  20  8
17  19  8
18  23  8
21  23  8
25  27  8
25  28  8
26  29  8
26  30  8
27  29  8
28  30  8
3  16  8
3  22  8
7  12  8
7  14  8
8  18  8
8  22  8

$$$$