645210
  -OEChem-04262404292D

 45 48  0     1  0  0  0  0  0999 V2000
    3.7320    3.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -0.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -2.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -2.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7849   -2.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7849   -1.2753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 32  1  0  0  0  0
 16 22  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 26  2  0  0  0  0
 21 40  1  0  0  0  0
 22 26  1  0  0  0  0
 22 41  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
645210

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAEgBQAAAHwAQAAAADCzhmA8zDoLABACIAiTSWACCCAAgIAAIiIEOjMidJjqEsRumMCpu1hMOqUfY6LyOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-benzodioxol-5-ylmethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

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

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

> <PUBCHEM_IUPAC_NAME>
1,3-benzodioxol-5-ylmethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-benzodioxol-5-ylmethyl 4-(4-fluorophenyl)-6-methyl-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17FN2O5/c1-11-17(18(23-20(25)22-11)13-3-5-14(21)6-4-13)19(24)26-9-12-2-7-15-16(8-12)28-10-27-15/h2-8,18H,9-10H2,1H3,(H2,22,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
QCGHTRAZOATGMB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
384.11214981

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17FN2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
384.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(NC(=O)N1)C2=CC=C(C=C2)F)C(=O)OCC3=CC4=C(C=C3)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(NC(=O)N1)C2=CC=C(C=C2)F)C(=O)OCC3=CC4=C(C=C3)OCO4

> <PUBCHEM_CACTVS_TPSA>
85.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.11214981

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  8
11  16  8
15  21  8
16  22  8
19  23  8
19  25  8
20  23  8
20  24  8
21  26  8
22  26  8
24  27  8
25  27  8
9  11  3

$$$$