3562075
  -OEChem-06191320522D

 51 54  0     1  0  0  0  0  0999 V2000
   13.2133   -3.4278    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    1.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673    0.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    3.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746   -0.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6530   -3.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -1.4462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638   -1.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.6611    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -0.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   -1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2993   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2778   -2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5885   -3.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9457   -2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5670   -3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9242   -2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2348   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500    0.5292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6025   -1.5650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0092   -1.0327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6855   -2.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2788   -3.2226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497   -2.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9740    0.1208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1744   -4.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7531   -1.4755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7596   -4.5552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3382   -1.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    4.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.2758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    3.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 41  1  0  0  0  0
  4 20  1  0  0  0  0
  4 30  1  0  0  0  0
  5 23  1  0  0  0  0
  5 32  1  0  0  0  0
  6 17  2  0  0  0  0
  7 19  2  0  0  0  0
  8 22  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 24  2  0  0  0  0
 18 36  1  0  0  0  0
 20 23  2  0  0  0  0
 21 25  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 23 24  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 42  1  0  0  0  0
 27 29  2  0  0  0  0
 27 43  1  0  0  0  0
 28 31  2  0  0  0  0
 28 44  1  0  0  0  0
 29 31  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3562075

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
795

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAEgBQAAAHwAQCAAADBThmA4zDoPABgCIAiHSWACCCAAkIAAIiAEOiMiNJzaEtRuGMWIv5zMKqUfa6LyOoAABAAAYQABAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(4,5-dimethoxy-3-oxo-1H-isobenzofuran-1-yl)-1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
5-(4,5-dimethoxy-3-oxo-1H-isobenzofuran-1-yl)-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-1-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(4,5-dimethoxy-3-oxidanylidene-1H-2-benzofuran-1-yl)-1-[2-(4-fluorophenyl)ethyl]-6-oxidanyl-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-(3-keto-4,5-dimethoxy-phthalan-1-yl)pyrimidine-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19FN2O7/c1-30-14-8-7-13-15(18(14)31-2)21(28)32-17(13)16-19(26)24-22(29)25(20(16)27)10-9-11-3-5-12(23)6-4-11/h3-8,17,27H,9-10H2,1-2H3,(H,24,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
SDNZGOBURBCPGB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
442.117629

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19FN2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
442.393863

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C2=C(C=C1)C(OC2=O)C3=C(N(C(=O)NC3=O)CCC4=CC=C(C=C4)F)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C2=C(C=C1)C(OC2=O)C3=C(N(C(=O)NC3=O)CCC4=CC=C(C=C4)F)O)OC

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.117629

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  19  8
10  22  8
11  33  3
12  14  8
12  18  8
13  15  8
13  19  8
14  20  8
18  24  8
20  23  8
23  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  31  8
29  31  8
9  15  8
9  22  8

$$$$