52643219
  -OEChem-05102414002D

 44 47  0     0  0  0  0  0  0999 V2000
    6.9164    2.1038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9164    0.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000    3.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   -2.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -2.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1900    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1900   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    2.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -0.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -0.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  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 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 28  3  0  0  0  0
  5 29  3  0  0  0  0
  6 12  2  0  0  0  0
  6 14  1  0  0  0  0
  6 16  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 12  1  0  0  0  0
  8 17  2  0  0  0  0
  9 21  2  0  0  0  0
  9 22  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 32  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  1  0  0  0  0
 21 39  1  0  0  0  0
 22 26  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52643219

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
689

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyh3gIwx7IIFAi0ByRiRACj+KBhKjhImDw2bJgMpqLksZuGOCjkwBHo6A+QwHAOAAADAAAAAQAAAAYAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[3-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]phenoxy]methyl]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[3-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[3-[(<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile

> <PUBCHEM_IUPAC_NAME>
3-[[3-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[3-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]phenoxy]methyl]benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[3-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]phenoxy]methyl]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H15N3OS/c25-14-18-6-3-7-19(11-18)16-28-21-8-4-5-17(13-21)12-20(15-26)24-27-22-9-1-2-10-23(22)29-24/h1-13H,16H2/b20-12-

> <PUBCHEM_IUPAC_INCHIKEY>
CPPQJGKOADYQPT-NDENLUEZSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
393.09358328

> <PUBCHEM_MOLECULAR_FORMULA>
C24H15N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)N=C(S2)C(=CC3=CC(=CC=C3)OCC4=CC(=CC=C4)C#N)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)N=C(S2)/C(=C\C3=CC(=CC=C3)OCC4=CC(=CC=C4)C#N)/C#N

> <PUBCHEM_CACTVS_TPSA>
97.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.09358328

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  13  8
10  11  8
10  19  8
11  20  8
16  18  8
17  18  8
19  23  8
20  24  8
21  25  8
22  26  8
23  24  8
25  27  8
26  27  8
3  11  8
3  13  8
6  12  8
6  16  8
8  12  8
8  17  8
9  21  8
9  22  8

$$$$