59664141
  -OEChem-04192403012D

 43 46  0     0  0  0  0  0  0999 V2000
    4.6783    1.1708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    0.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    0.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7249   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5719   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7988   -1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  2  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  2  0  0  0  0
 18 34  1  0  0  0  0
 19 24  1  0  0  0  0
 19 35  1  0  0  0  0
 20 25  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 24 25  2  0  0  0  0
 24 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>
59664141

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
469

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyB3gIyx7IIFAisA6RyRACD+KBlKjhImD02bNgMJrrktZuEMShkwBHo6YeYyPCO4AAAAAAAAQDAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17NO2S/c1-25-18-12-10-16(11-13-18)15-6-8-17(9-7-15)20(24)14-22-23-19-4-2-3-5-21(19)26-22/h2-13H,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FDHVZHBZVJABIE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
359.09799996

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
359.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CC3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CC3=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  15  8
1  9  8
10  17  8
10  18  8
11  13  8
12  14  8
15  16  8
15  19  8
16  20  8
17  21  8
18  22  8
19  24  8
20  25  8
21  23  8
22  23  8
24  25  8
4  16  8
4  9  8
6  11  8
6  12  8
7  13  8
7  14  8

$$$$