61116909
  -OEChem-04162413552D

 38 39  0     0  0  0  0  0  0999 V2000
    8.0622    3.0600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 18  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61116909

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
347

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IQBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwQQAAAADAjB2AyywYNAAAiIAiVSUACCAAAkChAIiBkIZMgIIDKglZGEIQhglgCIyYcciACOEAAAQAAAAAAgAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-amino-2-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-amino-2-fluoro-N-methyl-N-[[4-(methylthio)phenyl]methyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-amino-2-fluoro-<I>N</I>-methyl-<I>N</I>-[(4-methylsulfanylphenyl)methyl]benzamide

> <PUBCHEM_IUPAC_NAME>
5-amino-2-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-azanyl-2-fluoranyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-amino-2-fluoro-N-methyl-N-[4-(methylthio)benzyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17FN2OS/c1-19(10-11-3-6-13(21-2)7-4-11)16(20)14-9-12(18)5-8-15(14)17/h3-9H,10,18H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ONJJRZMWIFZVMW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
304.10456251

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17FN2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
304.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC1=CC=C(C=C1)SC)C(=O)C2=C(C=CC(=C2)N)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC1=CC=C(C=C1)SC)C(=O)C2=C(C=CC(=C2)N)F

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.10456251

> <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>
11  14  8
12  15  8
13  18  8
14  16  8
15  16  8
17  19  8
18  20  8
19  20  8
7  11  8
7  12  8
9  13  8
9  17  8

$$$$