63213213
  -OEChem-04262409172D

 33 34  0     0  0  0  0  0  0999 V2000
    5.5202    2.1639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -3.9239    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    0.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    0.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    3.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111    3.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233    3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481    0.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    4.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589    4.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    3.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005    3.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633    4.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2973    4.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -1.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481   -1.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481   -2.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -2.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761   -3.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -3.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5 20  3  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63213213

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
421

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIQBAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHwQQAAAADACB2AgygYLAAAicBiFSUACjAIBlCBkIiBEARMgIoDLglZGEIQhghADoyY8YiECOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-cyano-4,5-dimethyl-2-thienyl)-4-fluoro-3-methyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-cyano-4,5-dimethyl-2-thiophenyl)-4-fluoro-3-methylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-cyano-4,5-dimethylthiophen-2-yl)-4-fluoro-3-methylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-fluoro-3-methylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-cyano-4,5-dimethyl-thiophen-2-yl)-4-fluoranyl-3-methyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-cyano-4,5-dimethyl-2-thienyl)-4-fluoro-3-methyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13FN2OS/c1-8-6-11(4-5-13(8)16)14(19)18-15-12(7-17)9(2)10(3)20-15/h4-6H,1-3H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
BISSRSXBZRMNSP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
288.07326238

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13FN2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
288.3

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

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

> <PUBCHEM_CACTVS_TPSA>
81.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.07326238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  7  8
1  8  8
10  15  8
10  16  8
14  15  8
14  17  8
16  18  8
17  18  8
6  8  8
6  9  8
7  9  8

$$$$