56190355
  -OEChem-05032420072D

 52 54  0     1  0  0  0  0  0999 V2000
    9.8988    3.1865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3080    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -1.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7078    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8769    3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    2.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2836    4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -3.2829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -3.2829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    0.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    0.0843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -1.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    0.1094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8367    1.1788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9935    2.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8500    4.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5358    4.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7172    4.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 26  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 37  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 14  2  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 13 20  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56190355

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAzB2AQywYPAAAiMAqVSUACDAIAlChBIiBkIdMgIYDLglZGUIQhglADoyYcdiICOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[benzyl(methyl)amino]phenyl]-4-(5-methyl-2-thienyl)-4-oxo-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[methyl-(phenylmethyl)amino]phenyl]-4-(5-methyl-2-thiophenyl)-4-oxobutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[benzyl(methyl)amino]phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[benzyl(methyl)amino]phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[methyl-(phenylmethyl)amino]phenyl]-4-(5-methylthiophen-2-yl)-4-oxidanylidene-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[benzyl(methyl)amino]phenyl]-4-keto-4-(5-methyl-2-thienyl)butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N2O2S/c1-17-12-14-22(28-17)21(26)13-15-23(27)24-19-10-6-7-11-20(19)25(2)16-18-8-4-3-5-9-18/h3-12,14H,13,15-16H2,1-2H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ZJVREIXGKRANCY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
392.15584919

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
392.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(S1)C(=O)CCC(=O)NC2=CC=CC=C2N(C)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(S1)C(=O)CCC(=O)NC2=CC=CC=C2N(C)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
77.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.15584919

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  21  8
1  26  8
12  16  8
14  17  8
16  17  8
18  22  8
19  23  8
21  25  8
22  24  8
23  24  8
25  27  8
26  27  8
6  12  8
6  8  8
8  14  8
9  18  8
9  19  8

$$$$