56405736
  -OEChem-05082414312D

 43 45  0     0  0  0  0  0  0999 V2000
    6.4103    2.9028    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    1.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9939   -3.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    1.2320    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
   13.9939   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939    1.2320    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
   10.9939    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4939   -2.2320    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
   12.4113   -1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   -1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0765   -0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3863    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5765   -1.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8863   -0.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3039    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1139    1.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3039    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.0611    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  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  2  0  0  0  0
  5 24  3  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  2  0  0  0  0
 12 19  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 22  2  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 16 33  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56405736

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
489

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyh3gIyx7IIFAi0ByRiRACD+KBhKjhImDw2bJgMpqLksZuGOCjkwBHo6A+wwBAOAEABBAAAAQAAgAIIAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)vinyl]phenoxy]butanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenoxy]butanenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-[(<I>E</I>)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenoxy]butanenitrile

> <PUBCHEM_IUPAC_NAME>
4-[3-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenoxy]butanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenoxy]butanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)vinyl]phenoxy]butyronitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N2O2S/c1-23-16-8-9-18-19(14-16)25-20(22-18)10-7-15-5-4-6-17(13-15)24-12-3-2-11-21/h4-10,13-14H,2-3,12H2,1H3/b10-7+

> <PUBCHEM_IUPAC_INCHIKEY>
BEFCPYGJHBVAJZ-JXMROGBWSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
350.10889899

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)N=C(S2)C=CC3=CC(=CC=C3)OCCCC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)N=C(S2)/C=C/C3=CC(=CC=C3)OCCCC#N

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.10889899

> <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>
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  12  8
1  6  8
10  13  8
10  20  8
11  13  8
11  21  8
14  17  8
15  22  8
17  22  8
20  23  8
21  23  8
4  12  8
4  8  8
6  14  8
6  8  8
8  15  8

$$$$