50944080
  -OEChem-04262406402D

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    4.6660   -0.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2347    5.8933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981   -4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -6.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -6.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0437    4.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128    5.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2128    6.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -3.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -4.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -1.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -0.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.7558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.4466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.9341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -5.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    0.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    1.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -6.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -6.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -6.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -5.5643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1726    3.8856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3294    5.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4650    6.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3 30  2  0  0  0  0
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  8 16  2  0  0  0  0
  9 14  1  0  0  0  0
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  9 38  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
50944080

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
787

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAAAACx1AAAHgAQAAAADAzhmAYzxIPABECIAq1S0ACCCAAlIgAIiIGObMiOJjrE9buHOajsxzPY6eeYmQKOQAAAAAACAACAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H25N3O4/c1-20-8-10-21(11-9-20)18-31-26-7-3-2-6-25(26)28(34)32(29(31)35)19-22-12-14-23(15-13-22)27(33)30-17-24-5-4-16-36-24/h2-16H,17-19H2,1H3,(H,30,33)

> <PUBCHEM_IUPAC_INCHIKEY>
JJINDWPNIKUNBC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
479.18450629

> <PUBCHEM_MOLECULAR_FORMULA>
C29H25N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
479.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)NCC5=CC=CO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)NCC5=CC=CO5

> <PUBCHEM_CACTVS_TPSA>
82.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
479.18450629

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  20  8
14  21  8
15  22  8
15  23  8
16  18  8
17  19  8
18  19  8
20  28  8
21  29  8
22  25  8
23  26  8
24  25  8
24  26  8
27  28  8
27  29  8
33  34  8
34  35  8
35  36  8
4  33  8
4  36  8
5  11  8
5  8  8
6  11  8
6  13  8
8  10  8
8  16  8

$$$$