3596674
  -OEChem-05181306452D

 65 67  0     1  0  0  0  0  0999 V2000
    4.5981   -3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -4.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -2.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6603    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -5.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -5.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0123    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7723    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  1  0  0  0  0
  2 32  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  6 24  2  0  0  0  0
  7 35  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
  9 49  1  0  0  0  0
 10 31  1  0  0  0  0
 10 35  1  0  0  0  0
 10 65  1  0  0  0  0
 11 29  3  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  0  0  0  0
 13 18  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 19  2  0  0  0  0
 14 24  1  0  0  0  0
 15 21  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  2  0  0  0  0
 17 29  1  0  0  0  0
 18 25  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 26  1  0  0  0  0
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 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 30  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 33  1  0  0  0  0
 27 56  1  0  0  0  0
 28 34  2  0  0  0  0
 28 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3596674

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1020

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAAABAAAAHgQQQAAADQzl0AaywYLABAqYBqVSUHDiABBhAhAIiBkIZMgKoDLAkZGHIAhglADYyU8YiAAOAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(5-acetyl-3-cyano-6-methyl-4-propyl-1,4-dihydropyridin-2-yl)sulfanyl]-N-(4-morpholinosulfonylphenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(5-acetyl-3-cyano-6-methyl-4-propyl-1,4-dihydropyridin-2-yl)thio]-N-[4-(4-morpholinylsulfonyl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[(5-acetyl-3-cyano-6-methyl-4-propyl-1,4-dihydropyridin-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3-cyano-5-ethanoyl-6-methyl-4-propyl-1,4-dihydropyridin-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(5-acetyl-3-cyano-6-methyl-4-propyl-1,4-dihydropyridin-2-yl)thio]-N-(4-morpholinosulfonylphenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30N4O5S2/c1-4-5-20-21(14-25)24(26-16(2)23(20)17(3)29)34-15-22(30)27-18-6-8-19(9-7-18)35(31,32)28-10-12-33-13-11-28/h6-9,20,26H,4-5,10-13,15H2,1-3H3,(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
JGAZRZZMJMROCC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
518.165762

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30N4O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
518.6488

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1C(=C(NC(=C1C(=O)C)C)SCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCOCC3)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1C(=C(NC(=C1C(=O)C)C)SCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCOCC3)C#N

> <PUBCHEM_CACTVS_TPSA>
162

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
518.165762

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
24

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  3
23  27  8
23  28  8
27  33  8
28  34  8
31  33  8
31  34  8

$$$$