66584733
  -OEChem-05042410302D

 35 37  0     0  0  0  0  0  0999 V2000
    6.4103    1.6038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039    0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6839   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9570   -2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8039   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0309   -1.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  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 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66584733

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
408

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAyB3gIyx7IIFgisA6RyRACD+KBnKjhImD22bNgMJrbmtbuEcWhk4BHo+Yf62LKOAUABBAAIAQACgAIIABACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-hydroxy-5-methoxy-phenyl)-(6-methoxy-1,3-benzothiazol-2-yl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(2-hydroxy-5-methoxyphenyl)-(6-methoxy-1,3-benzothiazol-2-yl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2-hydroxy-5-methoxyphenyl)-(6-methoxy-1,3-benzothiazol-2-yl)methanone

> <PUBCHEM_IUPAC_NAME>
(2-hydroxy-5-methoxyphenyl)-(6-methoxy-1,3-benzothiazol-2-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6-methoxy-1,3-benzothiazol-2-yl)-(5-methoxy-2-oxidanyl-phenyl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-hydroxy-5-methoxy-phenyl)-(6-methoxy-1,3-benzothiazol-2-yl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13NO4S/c1-20-9-4-6-13(18)11(7-9)15(19)16-17-12-5-3-10(21-2)8-14(12)22-16/h3-8,18H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JJGLFVHLVXMWHZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
315.05652907

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
315.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)O)C(=O)C2=NC3=C(S2)C=C(C=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)O)C(=O)C2=NC3=C(S2)C=C(C=C3)OC

> <PUBCHEM_CACTVS_TPSA>
96.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.05652907

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  7  8
1  9  8
10  15  8
10  16  8
12  14  8
13  17  8
14  17  8
15  19  8
16  18  8
18  20  8
19  20  8
6  8  8
6  9  8
7  12  8
7  8  8
8  13  8

$$$$