9550413
  -OEChem-04262408402D

 64 67  0     0  0  0  0  0  0999 V2000
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    4.6660   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6660   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2641   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9132   -1.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -6.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -7.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9181    5.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6162    6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3762    6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 13  2  0  0  0  0
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  5  9  1  0  0  0  0
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  7 59  1  0  0  0  0
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  9 37  1  0  0  0  0
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 12 38  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
9550413

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
736

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACxUAAAHgAQAAAADAjhmAYzwIPABACIAiVSUACCAAAlAgAIiIEIZMiIIDrA1ZGEIYhqlyLIyecYiICOwAAAAAASAACAAAAAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-methoxypropyl)-4-[[1-(o-tolylmethyl)-2,4-dioxo-quinazolin-3-yl]methyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-methoxypropyl)-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxo-3-quinazolinyl]methyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-methoxypropyl)-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-(3-methoxypropyl)-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-methoxypropyl)-4-[[1-[(2-methylphenyl)methyl]-2,4-bis(oxidanylidene)quinazolin-3-yl]methyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[2,4-diketo-1-(2-methylbenzyl)quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H29N3O4/c1-20-8-3-4-9-23(20)19-30-25-11-6-5-10-24(25)27(33)31(28(30)34)18-21-12-14-22(15-13-21)26(32)29-16-7-17-35-2/h3-6,8-15H,7,16-19H2,1-2H3,(H,29,32)

> <PUBCHEM_IUPAC_INCHIKEY>
YABWDEZEJOAKEH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
471.21580641

> <PUBCHEM_MOLECULAR_FORMULA>
C28H29N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
471.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)NCCCOC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)NCCCOC

> <PUBCHEM_CACTVS_TPSA>
79

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
471.21580641

> <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  13  8
10  17  8
14  18  8
14  19  8
15  22  8
15  23  8
16  20  8
17  21  8
18  24  8
19  29  8
20  21  8
22  27  8
23  28  8
24  30  8
25  27  8
25  28  8
29  30  8
5  11  8
5  8  8
6  11  8
6  13  8
8  10  8
8  16  8

$$$$