2907056
  -OEChem-05132420562D

 42 43  0     1  0  0  0  0  0999 V2000
    2.8660   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2907056

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
475

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAQAAAADCzhmAYzDoLABACIAiTSWACCCAAgIAAIiIEODMiMJjqEsRuGOCju1hMIqUeY2OOOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-(4-ethoxy-3-methyl-phenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-ethoxy-3-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-(4-ethoxy-3-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1<I>H</I>-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 4-(4-ethoxy-3-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-(4-ethoxy-3-methyl-phenyl)-6-methyl-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20N2O4/c1-5-22-12-7-6-11(8-9(12)2)14-13(15(19)21-4)10(3)17-16(20)18-14/h6-8,14H,5H2,1-4H3,(H2,17,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
UENZGXCKKIIDOR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
304.14230712

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
304.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=C(C=C1)C2C(=C(NC(=O)N2)C)C(=O)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=C(C=C1)C2C(=C(NC(=O)N2)C)C(=O)OC)C

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.14230712

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  13  8
12  16  8
13  15  8
15  16  8
7  8  3
8  11  8
8  12  8

$$$$