59664128
  -OEChem-05092407462D

 48 50  0     0  0  0  0  0  0999 V2000
    4.6783    2.0368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1793   -1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8695   -1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3445   -1.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6542   -0.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6793   -2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3695   -2.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -0.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8819   -2.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -1.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    1.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  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
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  2  0  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59664128

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
409

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyh3gIyx7IIFAisA6RyRACD+KBlKjhImD02bNgMJrrktZuGOSjkwBHo6YeYzKDOIAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1,3-benzothiazol-2-yl)-1-(4-hexoxyphenyl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1,3-benzothiazol-2-yl)-1-(4-hexoxyphenyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1,3-benzothiazol-2-yl)-1-(4-hexoxyphenyl)ethanone

> <PUBCHEM_IUPAC_NAME>
2-(1,3-benzothiazol-2-yl)-1-(4-hexoxyphenyl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1,3-benzothiazol-2-yl)-1-(4-hexoxyphenyl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1,3-benzothiazol-2-yl)-1-(4-hexoxyphenyl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23NO2S/c1-2-3-4-7-14-24-17-12-10-16(11-13-17)19(23)15-21-22-18-8-5-6-9-20(18)25-21/h5-6,8-13H,2-4,7,14-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BEMSMCFIJNDUMS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
353.14495015

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
353.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCOC1=CC=C(C=C1)C(=O)CC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCOC1=CC=C(C=C1)C(=O)CC2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
67.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.14495015

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  17  8
1  20  8
11  15  8
11  16  8
12  18  8
12  19  8
15  18  8
16  19  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
4  17  8
4  21  8

$$$$