46247594
  -OEChem-04192422072D

 63 66  0     0  0  0  0  0  0999 V2000
    6.3981   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    6.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -7.2500    0.0000 O   0  5  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   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -6.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5321   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9061   -1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    6.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196    5.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162    7.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    7.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762    7.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  2  0  0  0  0
  3 33  2  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 58  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 16  1  0  0  0  0
 12 20  2  0  0  0  0
 13 18  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 28  1  0  0  0  0
 23 46  1  0  0  0  0
 24 29  2  0  0  0  0
 24 47  1  0  0  0  0
 25 30  1  0  0  0  0
 25 48  1  0  0  0  0
 26 31  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 32  2  0  0  0  0
 30 52  1  0  0  0  0
 31 32  1  0  0  0  0
 31 53  1  0  0  0  0
 34 35  1  0  0  0  0
 34 54  1  0  0  0  0
 34 55  1  0  0  0  0
 35 36  1  0  0  0  0
 35 56  1  0  0  0  0
 35 57  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
 37 61  1  0  0  0  0
 37 62  1  0  0  0  0
 37 63  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
46247594

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
816

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACxUAAAHgAUAAAADAjhmAYzwIPQRACJAiVSUwCCAAAlAgAoiIEIZMqIIDrA1ZGEIYhqlyLIyecYiACOSAAAAAACAACQAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H26N4O6/c1-37-16-4-15-28-25(32)21-11-7-19(8-12-21)18-30-26(33)23-5-2-3-6-24(23)29(27(30)34)17-20-9-13-22(14-10-20)31(35)36/h2-3,5-14H,4,15-18H2,1H3,(H,28,32)

> <PUBCHEM_IUPAC_INCHIKEY>
IIHHIDRDZFTESK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
502.18523456

> <PUBCHEM_MOLECULAR_FORMULA>
C27H26N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
502.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCCNC(=O)C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(C2=O)CC4=CC=C(C=C4)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCCNC(=O)C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(C2=O)CC4=CC=C(C=C4)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
502.18523456

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
11  12  8
11  19  8
12  16  8
12  20  8
17  23  8
17  24  8
18  25  8
18  26  8
19  21  8
20  22  8
21  22  8
23  28  8
24  29  8
25  30  8
26  31  8
27  28  8
27  29  8
30  32  8
31  32  8
7  11  8
7  14  8
8  14  8
8  16  8

$$$$