59659042
  -OEChem-05072414422D

 34 36  0     0  0  0  0  0  0999 V2000
    3.7320    0.8450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.3503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    0.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -2.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    0.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -2.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7479   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 34  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59659042

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
468

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAQACAAADAiBXgAywbIIEIqkAyRiRHDD8OBhCjgImDQwZJgIIKLgkZGEIAxggADoyAcQgAAOSAAAgCAEAwCQAAEAQAgGAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methyl-2-(p-tolyl)-1,3-benzothiazole-7-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-methyl-2-(4-methylphenyl)-1,3-benzothiazole-7-sulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-methyl-2-(4-methylphenyl)-1,3-benzothiazole-7-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
6-methyl-2-(4-methylphenyl)-1,3-benzothiazole-7-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methyl-2-(4-methylphenyl)-1,3-benzothiazole-7-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methyl-2-(p-tolyl)-1,3-benzothiazole-7-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13NO3S2/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)

> <PUBCHEM_IUPAC_INCHIKEY>
COWTZCZJPCWPIR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
319.03368562

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13NO3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
319.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=NC3=C(S2)C(=C(C=C3)C)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=NC3=C(S2)C(=C(C=C3)C)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.03368562

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  13  8
12  13  8
14  16  8
14  17  8
16  19  8
17  20  8
18  19  8
18  20  8
2  11  8
2  8  8
6  11  8
6  9  8
7  10  8
7  8  8
8  9  8
9  12  8

$$$$