56406794
  -OEChem-04242409082D

 39 41  0     0  0  0  0  0  0999 V2000
    4.6783   -0.0613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695    1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445    0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4 23  3  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  2  0  0  0  0
 12 17  1  0  0  0  0
 13 23  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 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>
56406794

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
444

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyh3gIwx7IIFAi0ByRiRACD+KBhKjhImDw2bJgMpqLksZuGOCjkwBHo6A+QwBAOAAABAAAAAQAAAAIAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]butanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]butanenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-[(<I>E</I>)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]butanenitrile

> <PUBCHEM_IUPAC_NAME>
4-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]butanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]butanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]butyronitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16N2OS/c20-12-3-4-13-22-16-7-5-6-15(14-16)10-11-19-21-17-8-1-2-9-18(17)23-19/h1-2,5-11,14H,3-4,13H2/b11-10+

> <PUBCHEM_IUPAC_INCHIKEY>
DOAIBQPLOCZGEL-ZHACJKMWSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
320.09833431

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
320.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)N=C(S2)C=CC3=CC(=CC=C3)OCCCC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)N=C(S2)/C=C/C3=CC(=CC=C3)OCCCC#N

> <PUBCHEM_CACTVS_TPSA>
74.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.09833431

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  10  8
1  12  8
10  11  8
10  19  8
11  20  8
15  18  8
16  18  8
19  21  8
20  22  8
21  22  8
3  11  8
3  12  8
7  15  8
7  9  8
8  16  8
8  9  8

$$$$