63213474
  -OEChem-05132419012D

 34 36  0     0  0  0  0  0  0999 V2000
    4.4809   -0.8655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5687   -0.9226    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   -1.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   -0.0565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989    2.6546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -0.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    1.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687   -1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687   -1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687   -0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5687   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687   -0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5687   -2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -0.4713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    1.3151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462    1.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -1.1705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -1.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787    0.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7587   -2.3255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7587    0.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3787    0.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0317   -2.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8787   -3.1915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1056   -2.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  2  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 13  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 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63213474

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IQBAAAAAAAAAAAAAAAAAAaIAAAAwAAAAAAASAAABwAAAHwQQAAAADACB2AgygYLAAAicBiFSUACjAIBlCBkIiBEARMgIoDLglZGEIQhghADoyY8YiECOgAACAAAAAAAAAAQAAAAAAAAAAgAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-fluoro-3-methyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-fluoro-3-methylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-cyano-5,6-dihydro-4<I>H</I>-cyclopenta[b]thiophen-2-yl)-4-fluoro-3-methylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-fluoro-3-methylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-fluoranyl-3-methyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-fluoro-3-methyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13FN2OS/c1-9-7-10(5-6-13(9)17)15(20)19-16-12(8-18)11-3-2-4-14(11)21-16/h5-7H,2-4H2,1H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
ZUIFQIPSAQJXOM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
300.07326238

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13FN2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
300.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)C(=O)NC2=C(C3=C(S2)CCC3)C#N)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)C(=O)NC2=C(C3=C(S2)CCC3)C#N)F

> <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  10  8
1  12  8
11  12  8
15  16  8
15  18  8
16  17  8
17  19  8
18  20  8
19  20  8
9  10  8
9  11  8

$$$$