60594436
  -OEChem-04262413572D

 43 44  0     0  0  0  0  0  0999 V2000
    6.3301    1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 16 23  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60594436

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
414

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQAAAADAiF2ASywYPAAAiIAiVSUACCAAAlChAIiBkIZMgIIDLglZGEIQhglgDoyYcciACOAAAAwAAAAAAAAAGAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-dimethyl-3-[[2-(m-tolylsulfanyl)acetyl]amino]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-dimethyl-3-[[2-[(3-methylphenyl)thio]-1-oxoethyl]amino]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-dimethyl-3-[[2-(3-methylphenyl)sulfanylacetyl]amino]benzamide

> <PUBCHEM_IUPAC_NAME>
N,N-dimethyl-3-[[2-(3-methylphenyl)sulfanylacetyl]amino]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-dimethyl-3-[2-(3-methylphenyl)sulfanylethanoylamino]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N,N-dimethyl-3-[[2-(m-tolylthio)acetyl]amino]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N2O2S/c1-13-6-4-9-16(10-13)23-12-17(21)19-15-8-5-7-14(11-15)18(22)20(2)3/h4-11H,12H2,1-3H3,(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
CDWWRYUJCAVQPY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
328.12454906

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
328.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)SCC(=O)NC2=CC=CC(=C2)C(=O)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)SCC(=O)NC2=CC=CC(=C2)C(=O)N(C)C

> <PUBCHEM_CACTVS_TPSA>
74.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.12454906

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  12  8
11  12  8
14  17  8
14  18  8
16  17  8
16  19  8
18  22  8
19  22  8
6  10  8
6  8  8
7  11  8
7  8  8

$$$$