60397515
  -OEChem-05142414482D

 60 61  0     1  0  0  0  0  0999 V2000
    6.3301   -2.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 23  1  0  0  0  0
  2 16  2  0  0  0  0
  3 26  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 37  1  0  0  0  0
  6 19  1  0  0  0  0
  6 26  1  0  0  0  0
  6 48  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 36  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 27 29  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  2  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60397515

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQAAAADCjF2ASywYPAAAiIAiVSUACCAAAlChAIiJkIZMgIYDLglZGUIQhglgDoyYcYiACOAAAAQAAEAAAAAACAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(N-ethyl-3-methyl-anilino)ethyl]-2-[2-(isopropylamino)-2-oxo-ethyl]sulfanyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(N-ethyl-3-methylanilino)ethyl]-2-[[2-oxo-2-(propan-2-ylamino)ethyl]thio]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(<I>N</I>-ethyl-3-methylanilino)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[ethyl-(3-methylphenyl)amino]ethyl]-2-[2-oxidanylidene-2-(propan-2-ylamino)ethyl]sulfanyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(N-ethyl-3-methyl-anilino)ethyl]-2-[[2-(isopropylamino)-2-keto-ethyl]thio]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31N3O2S/c1-5-26(19-10-8-9-18(4)15-19)14-13-24-23(28)20-11-6-7-12-21(20)29-16-22(27)25-17(2)3/h6-12,15,17H,5,13-14,16H2,1-4H3,(H,24,28)(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
CFWZLHDGPJMRHM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
413.21369841

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
413.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CCNC(=O)C1=CC=CC=C1SCC(=O)NC(C)C)C2=CC=CC(=C2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CCNC(=O)C1=CC=CC=C1SCC(=O)NC(C)C)C2=CC=CC(=C2)C

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.21369841

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  11  8
10  13  8
11  14  8
13  15  8
14  17  8
15  17  8
18  21  8
18  22  8
21  27  8
22  28  8
27  29  8
28  29  8

$$$$