56693594
  -OEChem-04232418152D

 41 43  0     0  0  0  0  0  0999 V2000
    4.6783   -0.7916    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -1.7189    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.7189    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.7189    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996    2.7189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.8529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.0958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.4055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.3792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.0695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.4881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.4881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -0.3160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  1  0  0  0  0
  5 19  2  0  0  0  0
  6 26  2  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 36  1  0  0  0  0
  8 18  3  0  0  0  0
  9 23  1  0  0  0  0
  9 26  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 37  1  0  0  0  0
 22 25  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56693594

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
625

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYBAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHwQQAAAADAiB2BAwwYLAAAicBiVSUACjAIBlChkIiBEAZMgIoDLglZGEIQhglADoyY8YicCeiAAAAAAAAAAQAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-4-[(2,2,2-trifluoroacetyl)amino]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(2,2,2-trifluoro-1-oxoethyl)amino]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(2,2,2-trifluoroacetyl)amino]benzamide

> <PUBCHEM_IUPAC_NAME>
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(2,2,2-trifluoroacetyl)amino]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[2,2,2-tris(fluoranyl)ethanoylamino]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-4-[(2,2,2-trifluoroacetyl)amino]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14F3N3O2S/c19-18(20,21)17(26)23-11-7-5-10(6-8-11)15(25)24-16-13(9-22)12-3-1-2-4-14(12)27-16/h5-8H,1-4H2,(H,23,26)(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
WVDIBCQKYICSBW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
393.07588236

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14F3N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
393.4

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

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

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.07588236

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  15  8
1  17  8
14  15  8
14  16  8
16  17  8
20  21  8
20  22  8
21  24  8
22  25  8
23  24  8
23  25  8

$$$$