56507613
  -OEChem-05082407342D

 41 43  0     0  0  0  0  0  0999 V2000
    4.6783    0.0074    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -0.9199    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.0801    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.9199    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996    3.5180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.8948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.2045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.4198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.2871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.2871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.6628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.6628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.3491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.4831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.2490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -2.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -2.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -4.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -4.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 35  1  0  0  0  0
  7 16  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56507613

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
604

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IYBAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHwQQAAAADACB2BAwgYLAAAicBiFSUACjAIBhCBkIiBAARMgIoCLgkZGEIAhglADoyQ8QgMAOgAAAAAAAAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-4,4,4-trifluoro-3-phenyl-but-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,4,4-trifluoro-3-phenyl-2-butenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-<I>N</I>-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,4,4-trifluoro-3-phenylbut-2-enamide

> <PUBCHEM_IUPAC_NAME>
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,4,4-trifluoro-3-phenylbut-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,4,4-tris(fluoranyl)-3-phenyl-but-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-4,4,4-trifluoro-3-phenyl-but-2-enamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15F3N2OS/c20-19(21,22)15(12-6-2-1-3-7-12)10-17(25)24-18-14(11-23)13-8-4-5-9-16(13)26-18/h1-3,6-7,10H,4-5,8-9H2,(H,24,25)/b15-10+

> <PUBCHEM_IUPAC_INCHIKEY>
IBFPTGMYCQSUQG-XNTDXEJSSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
376.08571877

> <PUBCHEM_MOLECULAR_FORMULA>
C19H15F3N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)C=C(C3=CC=CC=C3)C(F)(F)F)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)/C=C(\C3=CC=CC=C3)/C(F)(F)F)C#N

> <PUBCHEM_CACTVS_TPSA>
81.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.08571877

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  13  8
1  15  8
12  13  8
12  14  8
14  15  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$