50944081
  -OEChem-04242419202D

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    6.3981   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5321    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2641   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6067    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7316    5.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8010   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4401   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 17  2  0  0  0  0
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  5 22  1  0  0  0  0
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  6 17  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 10  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 11  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
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 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 27  2  0  0  0  0
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 31 59  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 61  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
50944081

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
763

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACxUAAAHgAAAAAADAjBmAQzwIMAAACIAiVSUACCAAAlAgAIiAEIZMiIIDrA1ZGEIYhohyLIyecYiACOQAAAAAACAACAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-(p-tolylmethyl)quinazoline-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(4-methylphenyl)methyl]-3-[[4-[oxo(1-piperidinyl)methyl]phenyl]methyl]quinazoline-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(4-methylphenyl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione

> <PUBCHEM_IUPAC_NAME>
1-[(4-methylphenyl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(4-methylphenyl)methyl]-3-[(4-piperidin-1-ylcarbonylphenyl)methyl]quinazoline-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-methylbenzyl)-3-[4-(piperidine-1-carbonyl)benzyl]quinazoline-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H29N3O3/c1-21-9-11-22(12-10-21)19-31-26-8-4-3-7-25(26)28(34)32(29(31)35)20-23-13-15-24(16-14-23)27(33)30-17-5-2-6-18-30/h3-4,7-16H,2,5-6,17-20H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YFXFQYFAJPWEBT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
467.22089180

> <PUBCHEM_MOLECULAR_FORMULA>
C29H29N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
467.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)N5CCCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)N5CCCCC5

> <PUBCHEM_CACTVS_TPSA>
60.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.22089180

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
13  20  8
13  21  8
15  23  8
15  24  8
16  18  8
16  26  8
18  22  8
18  27  8
20  23  8
21  24  8
25  30  8
25  31  8
26  28  8
27  29  8
28  29  8
30  32  8
31  33  8
32  34  8
33  34  8
5  17  8
5  22  8
6  16  8
6  17  8

$$$$