57281840
  -OEChem-05102414522D

 32 34  0     1  0  0  0  0  0999 V2000
    5.5443    1.8722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.6645    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    8.6279   -1.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.2628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    1.0675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -0.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    2.4705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    2.4705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.5306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    1.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    0.5306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -2.0675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 14  1  0  0  0  0
  3 32  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 24  1  0  0  0  0
 16 19  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57281840

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
382

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAQQCAAADAiBXgAywbJIEIqkAyRiRGDD8OBhCjhImDwwZJgIIKLgkZGEIAhgkADoyAcQgAAOCAAAgAAAAQAQAAEAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-5-(6-methyl-1,3-benzothiazol-2-yl)benzenesulfinic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-5-(6-methyl-1,3-benzothiazol-2-yl)benzenesulfinic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-5-(6-methyl-1,3-benzothiazol-2-yl)benzenesulfinic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-5-(6-methyl-1,3-benzothiazol-2-yl)benzenesulfinic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-5-(6-methyl-1,3-benzothiazol-2-yl)benzenesulfinic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-5-(6-methyl-1,3-benzothiazol-2-yl)benzenesulfinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12N2O2S2/c1-8-2-5-11-12(6-8)19-14(16-11)9-3-4-10(15)13(7-9)20(17)18/h2-7H,15H2,1H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
AHSMPPIJFUGBSA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
304.03401998

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12N2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
304.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N=C(S2)C3=CC(=C(C=C3)N)S(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N=C(S2)C3=CC(=C(C=C3)N)S(=O)O

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.03401998

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  8  8
11  12  8
12  18  8
13  14  8
14  17  8
15  18  8
16  19  8
17  19  8
5  10  8
5  9  8
7  13  8
7  16  8
8  11  8
8  9  8
9  15  8

$$$$