56401961
  -OEChem-05102409052D

 43 45  0     0  0  0  0  0  0999 V2000
    6.9164    0.4273    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061    2.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721    1.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721    3.0981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9164    2.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000    2.9641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    0.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -1.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -2.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   -2.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1900    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923   -3.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826   -3.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1900   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100   -2.7690    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 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 28  3  0  0  0  0
  8 29  3  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 30  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 15 24  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  2  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 24 27  2  0  0  0  0
 24 39  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 29  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56401961

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
692

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwQAAAAADAyh3hIwx7IIFAi0ByRiRACj+KBhKjhImDw2bJgMpqLksZuGOCjkwBHo6A+QwBAOEAABQAAAAQAgAAKAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]vinyl]phenoxy]butanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethenyl]phenoxy]butanenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-[(<I>Z</I>)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethenyl]phenoxy]butanenitrile

> <PUBCHEM_IUPAC_NAME>
4-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethenyl]phenoxy]butanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethenyl]phenoxy]butanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]vinyl]phenoxy]butyronitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H14F3N3OS/c22-21(23,24)16-6-7-19-18(12-16)27-20(29-19)15(13-26)10-14-4-3-5-17(11-14)28-9-2-1-8-25/h3-7,10-12H,1-2,9H2/b15-10-

> <PUBCHEM_IUPAC_INCHIKEY>
BFWZLWVJRCWFAO-GDNBJRDFSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
413.08096774

> <PUBCHEM_MOLECULAR_FORMULA>
C21H14F3N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
413.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)OCCCC#N)C=C(C#N)C2=NC3=C(S2)C=CC(=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)OCCCC#N)/C=C(/C#N)\C2=NC3=C(S2)C=CC(=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
97.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.08096774

> <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  14  8
11  12  8
11  16  8
14  16  8
15  21  8
15  24  8
19  21  8
19  25  8
24  27  8
25  27  8
6  13  8
6  9  8
9  10  8
9  12  8

$$$$