58535242
  -OEChem-05142414252D

 36 38  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
    3.7320    1.7500    0.0000 O   0  0  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
   10.1279   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.1160    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
    2.8660   -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   -1.7500    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
    6.1279   -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
    7.1279   -1.2500    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
    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
    9.1279   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   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
    3.7320   -2.8700    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
    3.1760    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2479   -2.1160    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  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58535242

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQYAAAADAiBXgIywbIKEAqmAyRiRHDD8OBhCjgImDQwZJgIIKLgkZGEIAxggADoyAcQgAAOCAAAgCAEAwAQAAEAQAgGAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-(4-diazenylphenyl)-6-methyl-1,3-benzothiazole-7-sulfonate

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-diazenylphenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13N3O3S2/c1-9-3-8-12-13(14(9)23(19,20)21-2)22-15(17-12)10-4-6-11(18-16)7-5-10/h3-8,16H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CXKPGAIQPFXMEN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
347.03983363

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
347.4

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

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

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.03983363

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  12  8
11  13  8
12  14  8
13  14  8
17  18  8
17  19  8
18  20  8
19  21  8
2  10  8
2  15  8
20  22  8
21  22  8
6  12  8
6  15  8
9  10  8
9  11  8

$$$$