17296836
  -OEChem-04242414492D

 43 45  0     0  0  0  0  0  0999 V2000
    2.6691   -1.6567    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -0.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7008    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4688   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0888   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    0.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    0.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  2  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17296836

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
465

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAiF2ACywYLAAAiMAiVSUACDAIAlChBIiBkAdMgIYDLglZGUIQhglADoyYcYiICOCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-methyl-2-[(2-phenylacetyl)amino]phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-methyl-2-[(1-oxo-2-phenylethyl)amino]phenyl]-2-thiophenecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-methyl-2-[(2-phenylacetyl)amino]phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-methyl-2-[(2-phenylacetyl)amino]phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-methyl-2-(2-phenylethanoylamino)phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-methyl-2-[(2-phenylacetyl)amino]phenyl]thiophene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N2O2S/c1-14-9-10-16(22-20(24)18-8-5-11-25-18)17(12-14)21-19(23)13-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,21,23)(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
GHFXEEJPWWDJDL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
350.10889899

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)NC(=O)C2=CC=CS2)NC(=O)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)NC(=O)C2=CC=CS2)NC(=O)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
86.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.10889899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  19  8
1  25  8
11  13  8
14  16  8
14  17  8
16  20  8
17  21  8
19  23  8
20  22  8
21  22  8
23  24  8
24  25  8
6  7  8
6  8  8
7  11  8
8  9  8
9  13  8

$$$$