16745556
  -OEChem-04262408362D

 41 42  0     1  0  0  0  0  0999 V2000
    7.1962   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  2  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
    5.4641    1.0000    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
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    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
    5.4641    2.0000    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
    8.0622    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
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    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
    7.7522   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    1.0369    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
    3.1760    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16745556

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAAAAAADCjBmAYzCIMABACIAiTSWACCAAAgAAAIiAEIBMiIJDqAsRGEMAhuhgKIqUeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (4S)-1-ethyl-3,6-dimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(4S)-1-ethyl-3,6-dimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (4<I>S</I>)-1-ethyl-3,6-dimethyl-2-oxo-4-phenyl-4<I>H</I>-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (4S)-1-ethyl-3,6-dimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (4S)-1-ethyl-3,6-dimethyl-2-oxidanylidene-4-phenyl-4H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S)-1-ethyl-2-keto-3,6-dimethyl-4-phenyl-4H-pyrimidine-5-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20N2O3/c1-5-18-11(2)13(15(19)21-4)14(17(3)16(18)20)12-9-7-6-8-10-12/h6-10,14H,5H2,1-4H3/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ASDBNIZMIJSXBD-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
288.14739250

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
288.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=C(C(N(C1=O)C)C2=CC=CC=C2)C(=O)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=C([C@@H](N(C1=O)C)C2=CC=CC=C2)C(=O)OC)C

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.14739250

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
15  18  8
16  19  8
18  20  8
19  20  8
6  9  5
9  15  8
9  16  8

$$$$