70232980
  -OEChem-05082422112D

 39 41  0     0  0  0  0  0  0999 V2000
    4.6783    2.9028    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.2320    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
    7.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.0981    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
    8.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.0981    0.0000 C   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    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -2.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -2.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -1.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -1.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -0.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249   -3.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719   -3.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988   -2.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419    0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 16  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70232980

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
368

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyh3gIyx7IIFAisA6RyRACD+KBnKjhImD22bNgMJrLktbuGOSjkwBHo6YeYzIDOIAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-benzothiazol-2-yl-(4-butoxyphenyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-benzothiazol-2-yl-(4-butoxyphenyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-benzothiazol-2-yl-(4-butoxyphenyl)methanone

> <PUBCHEM_IUPAC_NAME>
1,3-benzothiazol-2-yl-(4-butoxyphenyl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-benzothiazol-2-yl-(4-butoxyphenyl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-benzothiazol-2-yl-(4-butoxyphenyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17NO2S/c1-2-3-12-21-14-10-8-13(9-11-14)17(20)18-19-15-6-4-5-7-16(15)22-18/h4-11H,2-3,12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NUJQUTCXMZWURP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
311.09799996

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
311.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC1=CC=C(C=C1)C(=O)C2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC1=CC=C(C=C1)C(=O)C2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
67.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.09799996

> <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  11  8
1  13  8
11  12  8
11  19  8
12  20  8
14  17  8
15  18  8
19  21  8
20  22  8
21  22  8
4  12  8
4  13  8
8  14  8
8  15  8
9  17  8
9  18  8

$$$$