3201893
  -OEChem-05142411382D

 59 62  0     1  0  0  0  0  0999 V2000
   10.9346   -1.2445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641    3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7437    0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4128   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9128   -1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7690   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3626    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5656    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900   -0.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9630   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5827    1.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8924    1.7267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7690   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6350    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8291    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8291    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8726    0.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    2.5191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0294   -0.5216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1650   -2.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.5191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.1161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 31  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 14 22  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 21  1  0  0  0  0
 15 40  1  0  0  0  0
 16 23  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  2  0  0  0  0
 18 46  1  0  0  0  0
 19 24  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  2  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 30  1  0  0  0  0
 27 52  1  0  0  0  0
 28 32  1  0  0  0  0
 28 53  1  0  0  0  0
 29 33  2  0  0  0  0
 29 54  1  0  0  0  0
 30 31  2  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 34  2  0  0  0  0
 32 57  1  0  0  0  0
 33 34  1  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3201893

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAAAB1AAAHwQQAAAADCjF2AyywYPAAAiMAiVSUACDAIAhChBIiJmIZIgIYDLglbGUIAhglgDoyAcYiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-2-(3-fluoro-N-[2-(2-thienyl)acetyl]anilino)-2-(o-tolyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-fluoro-N-(1-oxo-2-thiophen-2-ylethyl)anilino)-2-(2-methylphenyl)-N-(phenylmethyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-2-(3-fluoro-<I>N</I>-(2-thiophen-2-ylacetyl)anilino)-2-(2-methylphenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-benzyl-2-(3-fluoro-N-(2-thiophen-2-ylacetyl)anilino)-2-(2-methylphenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3-fluorophenyl)-(2-thiophen-2-ylethanoyl)amino]-2-(2-methylphenyl)-N-(phenylmethyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-benzyl-2-(3-fluoro-N-[2-(2-thienyl)acetyl]anilino)-2-(o-tolyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H25FN2O2S/c1-20-9-5-6-15-25(20)27(28(33)30-19-21-10-3-2-4-11-21)31(23-13-7-12-22(29)17-23)26(32)18-24-14-8-16-34-24/h2-17,27H,18-19H2,1H3,(H,30,33)

> <PUBCHEM_IUPAC_INCHIKEY>
IUDUMJVBWCHSLU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
472.16207738

> <PUBCHEM_MOLECULAR_FORMULA>
C28H25FN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
472.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C(C(=O)NCC2=CC=CC=C2)N(C3=CC(=CC=C3)F)C(=O)CC4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C(C(=O)NCC2=CC=CC=C2)N(C3=CC(=CC=C3)F)C(=O)CC4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
77.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.16207738

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
1  22  8
1  31  8
10  15  8
11  19  8
11  20  8
13  18  8
15  21  8
18  21  8
19  24  8
20  25  8
22  27  8
23  28  8
23  29  8
24  26  8
25  26  8
27  30  8
28  32  8
29  33  8
30  31  8
32  34  8
33  34  8
7  9  3
8  10  8
8  13  8

$$$$