50897768
  -OEChem-05132416052D

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    5.5321    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    6.3981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9962    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    1.4643   -1.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -6.5600    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
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    6.6535    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7407    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
50897768

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
700

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACxUAAAHgAQAAAADAjhmAYzwIPABACIAiVSUACCAAAlAgAIiIEIZMiIIDrA1ZGEIYhqlyLIyecYiACOQAAAAAACAACAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H27N3O4/c1-34-17-7-16-28-25(31)22-14-12-21(13-15-22)19-30-26(32)23-10-5-6-11-24(23)29(27(30)33)18-20-8-3-2-4-9-20/h2-6,8-15H,7,16-19H2,1H3,(H,28,31)

> <PUBCHEM_IUPAC_INCHIKEY>
WLQFLZNSQGXVEL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
457.20015635

> <PUBCHEM_MOLECULAR_FORMULA>
C27H27N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
457.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCCNC(=O)C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(C2=O)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCCNC(=O)C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(C2=O)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
79

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.20015635

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
14  19  8
14  20  8
15  18  8
16  23  8
16  24  8
17  21  8
18  21  8
19  25  8
20  26  8
22  25  8
22  26  8
23  30  8
24  31  8
30  32  8
31  32  8
5  11  8
5  8  8
6  11  8
6  13  8
8  15  8
8  9  8
9  13  8
9  17  8

$$$$