61117500
  -OEChem-04242421512D

 32 33  0     0  0  0  0  0  0999 V2000
    3.4030    1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61117500

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
316

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIQBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwQQAAAADAiB2AiywYLAAAiIAiVSUACCAAAlChAIiB0AZMgIIDLglZGEIQhglADIyYcciACOAAAAQAAAAQAAAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-amino-4-fluoro-N-(2-methylsulfanylphenyl)benzamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-amino-4-fluoro-<I>N</I>-(2-methylsulfanylphenyl)benzamide

> <PUBCHEM_IUPAC_NAME>
3-amino-4-fluoro-N-(2-methylsulfanylphenyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-azanyl-4-fluoranyl-N-(2-methylsulfanylphenyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amino-4-fluoro-N-[2-(methylthio)phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13FN2OS/c1-19-13-5-3-2-4-12(13)17-14(18)9-6-7-10(15)11(16)8-9/h2-8H,16H2,1H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
OSPXJGCBVDUOIX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
276.07326238

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13FN2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
276.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=CC=CC=C1NC(=O)C2=CC(=C(C=C2)F)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=CC=CC=C1NC(=O)C2=CC(=C(C=C2)F)N

> <PUBCHEM_CACTVS_TPSA>
80.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.07326238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
10  13  8
11  17  8
12  15  8
13  16  8
14  18  8
15  16  8
17  18  8
6  11  8
6  8  8
7  10  8
7  12  8
8  14  8

$$$$