2826731
  -OEChem-05132419052D

 30 32  0     0  0  0  0  0  0999 V2000
    6.0812    1.0062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -0.6033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6648    0.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648   -0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1648   -0.6645    0.0000 C  -1  0  0  0  0  0  0  0  0  0  0  0
    7.8548   -1.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8548    1.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748   -1.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    1.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9748    0.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748   -1.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7018   -0.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.9745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 16  1  0  0  0  0
  2 30  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  2  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  ISO  1  18  11
M  END
> <PUBCHEM_COMPOUND_CID>
2826731

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
281

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQCAAADAyB3gQyx7LIEgikAyRiRACD8KBhKjhImLw+bJgIJqLikZOEcAhk0BHo2AewwAAOCEAABAAAAQAQgAAIAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-((111C)methylamino)phenyl]-1,3-benzothiazol-6-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-((111C)methylamino)phenyl]-1,3-benzothiazol-6-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-((1<SUP>11</SUP>C)methylamino)phenyl]-1,3-benzothiazol-6-ol

> <PUBCHEM_IUPAC_NAME>
2-[4-((111C)methylamino)phenyl]-1,3-benzothiazol-6-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-((111C)methylamino)phenyl]-1,3-benzothiazol-6-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-((111C)methylamino)phenyl]-1,3-benzothiazol-6-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3/i1-1

> <PUBCHEM_IUPAC_INCHIKEY>
ZQAQXZBSGZUUNL-BJUDXGSMSA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
255.0784668

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
255.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[11CH3]NC1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)O

> <PUBCHEM_CACTVS_TPSA>
73.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
255.0784668

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  6  8
1  7  8
10  15  8
11  14  8
11  15  8
12  16  8
13  17  8
16  17  8
3  6  8
3  8  8
5  10  8
5  9  8
7  12  8
7  8  8
8  13  8
9  14  8

$$$$