55333577
  -OEChem-05042402132D

 37 39  0     0  0  0  0  0  0999 V2000
    4.6783   -0.4256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -3.0849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.7189    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958   -1.7189    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996    3.0849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.7715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.0132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.7034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.8541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.8541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.0958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.0958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.9161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.9161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.8898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.9161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -0.4869    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 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  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 33  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 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  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  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  1  0  0  0  0
 21 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55333577

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IYBAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHwQQAAAADACB2BAwgYLAAAicBiFSUACjAIBlCBkIiBEARMgIoDLglZGEIQhghADoyY8YiMCOgAAAAAAQAAAAAAAAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(trifluoromethyl)benzamide

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13F3N2OS/c18-17(19,20)13-7-3-1-6-11(13)15(23)22-16-12(9-21)10-5-2-4-8-14(10)24-16/h1,3,6-7H,2,4-5,8H2,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
JHEJIXVTJUFJTB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
350.07006870

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13F3N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CC=C3C(F)(F)F)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CC=C3C(F)(F)F)C#N

> <PUBCHEM_CACTVS_TPSA>
81.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.07006870

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  13  8
1  15  8
12  13  8
12  14  8
14  15  8
18  19  8
18  20  8
19  21  8
20  23  8
21  24  8
23  24  8

$$$$