70458780
  -OEChem-05102415302D

 32 34  0     1  0  0  0  0  0999 V2000
    5.5443   -0.2553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.8647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    0.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -2.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    0.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -2.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -1.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -0.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3 32  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 20  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  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 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70458780

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
374

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAQQCAAADAiBXgAywbJIEIqkAyRiRGDD8OBhCjgImDQwZJgIIKLgkZGEIAxgkADoyAcQgAAOCAAAgCAEAwAQAAEAQAgGAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfinic acid

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfinic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
YQMBSNDYCPBMCU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
304.03401998

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12N2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
304.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=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  11  8
1  7  8
10  13  8
12  13  8
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8
5  11  8
5  8  8
7  8  8
7  9  8
8  12  8
9  10  8

$$$$