57281839
  -OEChem-05132403332D

 31 33  0     1  0  0  0  0  0999 V2000
    5.5443    0.0057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.9330    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    8.6279    1.7990    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.1279    0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.6038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 18  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  2  0  0  0  0
 14 23  1  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  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  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
57281839

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
377

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAQQAAAADAiBXgAywbJIEAqkAyRiRGDD8OBhCjhImDwwZJgIIKLgkZGEIAhgkADoyAcQgAAOCAAAgAAAAQAQAAEAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <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)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
AHSMPPIJFUGBSA-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
303.02619494

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11N2O2S2-

> <PUBCHEM_MOLECULAR_WEIGHT>
303.4

> <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>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.02619494

> <PUBCHEM_TOTAL_CHARGE>
-1

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

$$$$