42896018
  -OEChem-05112417422D

 46 47  0     1  0  0  0  0  0999 V2000
    6.3301    2.8988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097    2.9920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    2.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3988    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    4.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    3.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.8618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.9357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -0.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -0.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.0186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8399    4.8082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    5.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954    3.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -4.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -4.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 23  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42896018

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
551

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBgAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHwQQQAAADSjF2AyyAYLAAAqMAiFSEHDDAZAgCBBIiJmIBIgIYDKgkRGUIAhglgCoiAcQgAAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(3-fluoro-4-methyl-phenyl)methyl]-3-methyl-2-(2-thienylsulfonylamino)butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide

> <PUBCHEM_IUPAC_NAME>
N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3-fluoranyl-4-methyl-phenyl)methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-fluoro-4-methyl-benzyl)-3-methyl-2-(2-thienylsulfonylamino)butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21FN2O3S2/c1-11(2)16(20-25(22,23)15-5-4-8-24-15)17(21)19-10-13-7-6-12(3)14(18)9-13/h4-9,11,16,20H,10H2,1-3H3,(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
FFFAKFVINALPRO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
384.09776305

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21FN2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
384.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)CNC(=O)C(C(C)C)NS(=O)(=O)C2=CC=CS2)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)CNC(=O)C(C(C)C)NS(=O)(=O)C2=CC=CS2)F

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.09776305

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
15  17  8
16  18  8
16  19  8
17  23  8
18  21  8
19  22  8
2  15  8
2  24  8
20  21  8
20  22  8
23  24  8
9  10  3

$$$$