18572170
  -OEChem-04242421102D

 54 56  0     1  0  0  0  0  0999 V2000
    8.0622   -2.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3059   -2.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.4968   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4750   -0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9750   -1.6636    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
    9.7942   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0000    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
    5.4641   -1.0000    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
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4248   -2.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4320   -0.3889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8768   -1.0055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0414   -0.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2834   -0.2079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3898   -2.1243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4766   -1.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -3.5000    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
    6.9501   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5 25  1  0  0  0  0
  5 30  1  0  0  0  0
  6 23  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 40  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 18  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 47  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  2  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18572170

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
726

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAAABAAAAHgQQAAAADBzl0AazxoPABAioAiVWdACCGAFhIhAJiIEPbMgOJirM+ZuHMChk1hHY6MeQUAIAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(tetrahydrofuran-2-ylmethylamino)ethyl]sulfanyl-pyrimidine-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-methoxyphenyl)-1-methyl-6-oxo-2-[[2-oxo-2-(2-oxolanylmethylamino)ethyl]thio]-5-pyrimidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpyrimidine-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-methoxyphenyl)-1-methyl-6-oxidanylidene-2-[2-oxidanylidene-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-pyrimidine-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-keto-2-[[2-keto-2-(tetrahydrofurfurylamino)ethyl]thio]-N-(2-methoxyphenyl)-1-methyl-pyrimidine-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N4O5S/c1-24-19(27)14(18(26)23-15-7-3-4-8-16(15)28-2)11-22-20(24)30-12-17(25)21-10-13-6-5-9-29-13/h3-4,7-8,11,13H,5-6,9-10,12H2,1-2H3,(H,21,25)(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
PGSUIOWXYIBKGQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
432.14674105

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
432.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=O)C(=CN=C1SCC(=O)NCC2CCCO2)C(=O)NC3=CC=CC=C3OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=O)C(=CN=C1SCC(=O)NCC2CCCO2)C(=O)NC3=CC=CC=C3OC

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.14674105

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  3
19  20  8
19  22  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
8  18  8
8  20  8
9  18  8
9  22  8

$$$$