68004424
  -OEChem-04262423422D

 43 46  0     0  0  0  0  0  0999 V2000
    4.6783    0.8047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2249    2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  2  0  0  0  0
  4 13  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  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68004424

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
491

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyB3gAyx7IIFAisA6RyRACD+KBlKjhImD02bNgMJrLktZuGOSjkwBHo6Ye6yfCOIAADAAAAAQBAAAYAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-(1,3-benzothiazol-2-yl)-5-(4-methylphenoxy)phenyl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-(1,3-benzothiazol-2-yl)-5-(4-methylphenoxy)phenyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-(1,3-benzothiazol-2-yl)-5-(4-methylphenoxy)phenyl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[3-(1,3-benzothiazol-2-yl)-5-(4-methylphenoxy)phenyl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-(1,3-benzothiazol-2-yl)-5-(4-methylphenoxy)phenyl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-(1,3-benzothiazol-2-yl)-5-(4-methylphenoxy)phenyl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17NO2S/c1-14-7-9-18(10-8-14)25-19-12-16(15(2)24)11-17(13-19)22-23-20-5-3-4-6-21(20)26-22/h3-13H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XPZCCVGBTMRKOI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.8

> <PUBCHEM_EXACT_MASS>
359.09799996

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
359.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)OC2=CC(=CC(=C2)C(=O)C)C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)OC2=CC(=CC(=C2)C(=O)C)C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
67.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.09799996

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  12  8
1  6  8
12  13  8
12  16  8
13  17  8
14  21  8
14  22  8
16  19  8
17  20  8
18  23  8
18  24  8
19  20  8
21  23  8
22  24  8
4  13  8
4  6  8
5  10  8
5  9  8
7  11  8
7  9  8
8  10  8
8  11  8

$$$$