53361774
  -OEChem-05052413282D

 67 71  0     0  0  0  0  0  0999 V2000
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    4.6660    0.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2347    6.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2641   -5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -6.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0437    4.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128    5.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2128    6.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -3.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0087   -0.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -5.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -5.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -6.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -3.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.4341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -6.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -7.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -6.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062   -5.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -4.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862   -4.5643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.7683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    0.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3294    5.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4650    7.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  2  0  0  0  0
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  5  9  1  0  0  0  0
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  7 34  1  0  0  0  0
  7 62  1  0  0  0  0
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 13 42  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53361774

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
831

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAAAACx1AAAHgAQAAAADQzhmAYzxIPABECIAq1S0ACCCAAlIgAIiIGObMiOJjrE9buHOajsxzPY6eeYmcKOwAAAAAACAACAAAAAAAQAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]quinazolin-3-yl]methyl]-<I>N</I>-(furan-2-ylmethyl)benzamide

> <PUBCHEM_IUPAC_NAME>
4-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]quinazolin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H29N3O4/c1-21(2)24-13-9-22(10-14-24)19-33-28-8-4-3-7-27(28)30(36)34(31(33)37)20-23-11-15-25(16-12-23)29(35)32-18-26-6-5-17-38-26/h3-17,21H,18-20H2,1-2H3,(H,32,35)

> <PUBCHEM_IUPAC_INCHIKEY>
GFSMWNAPPVMDQJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
507.21580641

> <PUBCHEM_MOLECULAR_FORMULA>
C31H29N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
507.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=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>
CC(C)C1=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>
507.21580641

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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  14  8
10  21  8
12  18  8
12  19  8
16  22  8
16  23  8
17  24  8
18  22  8
19  23  8
20  28  8
20  29  8
21  27  8
24  27  8
28  31  8
29  32  8
30  31  8
30  32  8
35  36  8
36  37  8
37  38  8
4  35  8
4  38  8
5  11  8
5  9  8
6  11  8
6  14  8
9  10  8
9  17  8

$$$$