60565666
  -OEChem-05142403582D

 51 52  0     1  0  0  0  0  0999 V2000
    5.1350   -2.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.7500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.7500    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
   12.0632    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.7500    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
    3.4030   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.8700    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 13  2  0  0  0  0
  3 26  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 35  1  0  0  0  0
  6 26  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  2  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60565666

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
441

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQAAAADAjF2ASywYPAAAiIAiVSUACCAAAlChAIiJkIZMgIIDLglZGEIQhglgDoyYcYiACOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-amino-2-oxo-ethyl)sulfanyl-N-[4-(N-methylanilino)butyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2-amino-2-oxoethyl)thio]-N-[4-(N-methylanilino)butyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-amino-2-oxoethyl)sulfanyl-<I>N</I>-[4-(<I>N</I>-methylanilino)butyl]benzamide

> <PUBCHEM_IUPAC_NAME>
2-(2-amino-2-oxoethyl)sulfanyl-N-[4-(N-methylanilino)butyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-azanyl-2-oxidanylidene-ethyl)sulfanyl-N-[4-[methyl(phenyl)amino]butyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-amino-2-keto-ethyl)thio]-N-[4-(N-methylanilino)butyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25N3O2S/c1-23(16-9-3-2-4-10-16)14-8-7-13-22-20(25)17-11-5-6-12-18(17)26-15-19(21)24/h2-6,9-12H,7-8,13-15H2,1H3,(H2,21,24)(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
PUNTUVOSHYSQBL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
371.16674822

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
371.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCCCNC(=O)C1=CC=CC=C1SCC(=O)N)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCCCNC(=O)C1=CC=CC=C1SCC(=O)N)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.16674822

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
11  14  8
11  15  8
14  17  8
15  18  8
16  19  8
16  21  8
17  20  8
18  20  8
19  22  8
21  23  8
22  24  8
23  24  8

$$$$