50938263
  -OEChem-04262409282D

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    6.3981   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5321    4.0000    0.0000 O   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
    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
    7.2641    5.0000    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
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    7.7316    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4540   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    5.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    5.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    4.1077    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
    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    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9951    2.3100    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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    8.4401   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
50938263

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
766

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACxUAAAHgAAAAAADAjhmAYzwIMABACIAiVSUACCAAAlAgAIiAEIZMiKIDrA1ZGHIYhohyLYyecYiACOQAAAAAACAACAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H27N3O4/c1-20-6-8-21(9-7-20)18-30-25-5-3-2-4-24(25)27(33)31(28(30)34)19-22-10-12-23(13-11-22)26(32)29-14-16-35-17-15-29/h2-13H,14-19H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UUQDNETYPJRRMJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
469.20015635

> <PUBCHEM_MOLECULAR_FORMULA>
C28H27N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
469.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)N5CCOCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)N5CCOCC5

> <PUBCHEM_CACTVS_TPSA>
70.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
469.20015635

> <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>
10  12  8
10  22  8
12  17  8
12  25  8
18  23  8
18  24  8
20  26  8
20  27  8
21  30  8
21  31  8
22  28  8
23  26  8
24  27  8
25  29  8
28  29  8
30  33  8
31  34  8
32  33  8
32  34  8
5  10  8
5  14  8
7  14  8
7  17  8

$$$$