24891880
  -OEChem-05052421062D

 79 83  0     1  0  0  0  0  0999 V2000
   10.4593    6.6862    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0933    5.3201    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4593    4.9541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6913    5.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8253    7.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6155    5.6196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5923    3.6198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5331    7.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6270    8.6889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    5.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4756    5.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7322    4.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4641    4.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6270    6.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.1542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7331    8.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5808    2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5331    8.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7090    2.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4410    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   10.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6975    1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4294    1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5576    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   11.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   11.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   11.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9593    5.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8253    6.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5384    5.7147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319    5.0291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0849    4.9949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    5.6898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229    4.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5134    3.5496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6694    3.5247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0759    4.2103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    8.7619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    8.0716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    5.0716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    5.7619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688    8.4871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1757    2.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9814    2.4136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    9.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    9.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570    0.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627    0.7937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    3.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5505    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   11.4642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   11.4642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.4642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   12.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.6912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.6173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2283    6.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 45  1  0  0  0  0
  2 45  1  0  0  0  0
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  9 24  1  0  0  0  0
 10 19  1  0  0  0  0
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 10 25  1  0  0  0  0
 11 20  1  0  0  0  0
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 13 21  1  0  0  0  0
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 20 55  1  0  0  0  0
 23 26  1  0  0  0  0
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 29 33  1  0  0  0  0
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 43 75  1  0  0  0  0
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 45 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24891880

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
855

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uYAAAAAAAAAAAAAAAAAAAAAAAAA8ePECAAAAAACx1AAAHwAQCAAADCzBmhY3/pfIFgCoAifzfACCiCkxMqAJ2KGufJiMbjLE+fuUNChs1hPI6CeY2IKOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-benzyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(4-methoxyphenyl)methyl]-7-(phenylmethyl)-4-(4-phenyl-1-piperazinyl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-benzyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
7-benzyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(4-methoxyphenyl)methyl]-7-(phenylmethyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-benzyl-5-p-anisyl-4-(4-phenylpiperazino)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H32N6O2.C2HF3O2/c1-39-26-14-12-24(13-15-26)21-37-28-29(34-27(31(37)38)20-23-8-4-2-5-9-23)32-22-33-30(28)36-18-16-35(17-19-36)25-10-6-3-7-11-25;3-2(4,5)1(6)7/h2-15,22,27H,16-21H2,1H3,(H,32,33,34);(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
MHDGJNQWPMYFOA-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
634.25153804

> <PUBCHEM_MOLECULAR_FORMULA>
C33H33F3N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
634.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)CN2C(=O)C(NC3=C2C(=NC=N3)N4CCN(CC4)C5=CC=CC=C5)CC6=CC=CC=C6.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)CN2C(=O)C(NC3=C2C(=NC=N3)N4CCN(CC4)C5=CC=CC=C5)CC6=CC=CC=C6.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
634.25153804

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  18  8
12  28  8
13  21  8
13  28  8
18  19  8
19  21  8
20  23  3
24  29  8
24  30  8
26  31  8
26  32  8
27  35  8
27  36  8
29  33  8
30  34  8
31  38  8
32  39  8
33  37  8
34  37  8
35  40  8
36  41  8
38  43  8
39  43  8
40  42  8
41  42  8

$$$$