46372272
  -OEChem-04262418042D

 73 75  0     1  0  0  0  0  0999 V2000
    5.4641    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.5000    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
    7.1962    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.0000    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
    9.7942   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0000    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   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -5.5000    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
   11.5263   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    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
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    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
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -4.0000    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
    8.6822   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 28  1  0  0  0  0
  2 18  2  0  0  0  0
  3 29  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 54  1  0  0  0  0
  6 25  1  0  0  0  0
  6 29  1  0  0  0  0
  6 63  1  0  0  0  0
  7 10  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 11  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 14  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 12  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 13  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 15  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 19  1  0  0  0  0
 16 55  1  0  0  0  0
 17 20  2  0  0  0  0
 17 56  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 57  1  0  0  0  0
 20 22  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 59  1  0  0  0  0
 23 25  1  0  0  0  0
 23 60  1  0  0  0  0
 24 27  2  0  0  0  0
 24 61  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 62  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 35  1  0  0  0  0
 30 33  1  0  0  0  0
 30 64  1  0  0  0  0
 31 34  2  0  0  0  0
 31 65  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 36  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46372272

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
646

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgQQAAAADAjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLg1ZGEIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-acetamido-N-[3-[benzyl(butyl)amino]propyl]-4-(p-tolylsulfanyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-acetamido-N-[3-[butyl-(phenylmethyl)amino]propyl]-4-[(4-methylphenyl)thio]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-acetamido-<I>N</I>-[3-[benzyl(butyl)amino]propyl]-4-(4-methylphenyl)sulfanylbenzamide

> <PUBCHEM_IUPAC_NAME>
3-acetamido-N-[3-[benzyl(butyl)amino]propyl]-4-(4-methylphenyl)sulfanylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-acetamido-N-[3-[butyl-(phenylmethyl)amino]propyl]-4-(4-methylphenyl)sulfanyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-acetamido-N-[3-[benzyl(butyl)amino]propyl]-4-(p-tolylthio)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H37N3O2S/c1-4-5-19-33(22-25-10-7-6-8-11-25)20-9-18-31-30(35)26-14-17-29(28(21-26)32-24(3)34)36-27-15-12-23(2)13-16-27/h6-8,10-17,21H,4-5,9,18-20,22H2,1-3H3,(H,31,35)(H,32,34)

> <PUBCHEM_IUPAC_INCHIKEY>
GUCZZAXWKIQGEI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
503.26064861

> <PUBCHEM_MOLECULAR_FORMULA>
C30H37N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
503.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN(CCCNC(=O)C1=CC(=C(C=C1)SC2=CC=C(C=C2)C)NC(=O)C)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN(CCCNC(=O)C1=CC(=C(C=C1)SC2=CC=C(C=C2)C)NC(=O)C)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
503.26064861

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
14  16  8
14  17  8
16  19  8
17  20  8
19  22  8
20  22  8
21  23  8
21  24  8
23  25  8
24  27  8
25  26  8
26  27  8
28  30  8
28  31  8
30  33  8
31  34  8
32  33  8
32  34  8

$$$$