54427726
  -OEChem-05042402242D

 31 33  0     0  0  0  0  0  0999 V2000
    6.4103    2.3052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    2.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -1.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3739   -0.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039    1.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6139   -0.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   -1.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3039   -2.5005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54427726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
365

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAyB3gIyx7IIFgisA6RyRACD+KBnKjhImD22bNgMJrLmtbuEcShkwBHo+Ye62LKOAEABBAAAAQAAgAIIAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-hydroxyphenyl)-(6-methoxy-1,3-benzothiazol-2-yl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(3-hydroxyphenyl)-(6-methoxy-1,3-benzothiazol-2-yl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3-hydroxyphenyl)-(6-methoxy-1,3-benzothiazol-2-yl)methanone

> <PUBCHEM_IUPAC_NAME>
(3-hydroxyphenyl)-(6-methoxy-1,3-benzothiazol-2-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-hydroxyphenyl)-(6-methoxy-1,3-benzothiazol-2-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-hydroxyphenyl)-(6-methoxy-1,3-benzothiazol-2-yl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H11NO3S/c1-19-11-5-6-12-13(8-11)20-15(16-12)14(18)9-3-2-4-10(17)7-9/h2-8,17H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WFHPNOQHPCPOEO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
285.04596439

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
285.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)N=C(S2)C(=O)C3=CC(=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)N=C(S2)C(=O)C3=CC(=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
87.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.04596439

> <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  6  8
1  8  8
10  14  8
11  15  8
11  16  8
12  14  8
15  17  8
16  18  8
17  19  8
18  19  8
5  7  8
5  8  8
6  7  8
6  9  8
7  10  8
9  12  8

$$$$