54397714
  -OEChem-04232421282D

 30 32  0     0  0  0  0  0  0999 V2000
    6.0812    2.0368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    0.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0448   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8548   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9748   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2018   -1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 17  1  0  0  0  0
  3 30  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 11 17  2  0  0  0  0
 11 20  1  0  0  0  0
 12 18  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54397714

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
341

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAyB3gAyx7IIEgisA6RyRACD8KBnKjhImD22bNgIJrLilbOEcQhkwBHo2Ye4yMCOQEAABAAAAQCAgAAIAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6-hydroxy-1,3-benzothiazol-2-yl)-(p-tolyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(6-hydroxy-1,3-benzothiazol-2-yl)-(4-methylphenyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6-hydroxy-1,3-benzothiazol-2-yl)-(4-methylphenyl)methanone

> <PUBCHEM_IUPAC_NAME>
(6-hydroxy-1,3-benzothiazol-2-yl)-(4-methylphenyl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-methylphenyl)-(6-oxidanyl-1,3-benzothiazol-2-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6-hydroxy-1,3-benzothiazol-2-yl)-(p-tolyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H11NO2S/c1-9-2-4-10(5-3-9)14(18)15-16-12-7-6-11(17)8-13(12)19-15/h2-8,17H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VLEWKEVTIOWUAM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
269.05104977

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
269.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C(=O)C2=NC3=C(S2)C=C(C=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C(=O)C2=NC3=C(S2)C=C(C=C3)O

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
269.05104977

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  5  8
1  8  8
10  15  8
10  16  8
11  17  8
12  18  8
13  15  8
14  16  8
17  18  8
4  6  8
4  8  8
5  11  8
5  6  8
6  12  8
7  13  8
7  14  8

$$$$