766948
  -OEChem-05142406372D

 34 36  0     0  0  0  0  0  0999 V2000
    4.6783   -0.8586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.6519    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996    2.6519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.4462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.1365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.4211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.4211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.5288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.5288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.4831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.4831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.3228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.4831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -0.9199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  2  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 14  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
766948

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
449

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IQBAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBwAAAHwQQAAAADACB2AgwgYLAAAicBiFSUACjAIBlCBkIiBEARMgIoDLglZGEIQhghADoyY8YiMCOgAAAAAAAAAAAAAAAAAgAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
YVYPYORTKAIUGJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
300.07326238

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13FN2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
300.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CC=C3F)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CC=C3F)C#N

> <PUBCHEM_CACTVS_TPSA>
81.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.07326238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  11  8
1  13  8
10  11  8
10  12  8
12  13  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8

$$$$