51051578
  -OEChem-05132411252D

 51 53  0     0  0  0  0  0  0999 V2000
    4.6660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0617    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8588    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7248    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9278    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3683    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7483    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 26  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  1  0  0  0  0
  7 46  1  0  0  0  0
  8 13  1  0  0  0  0
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 15 23  1  0  0  0  0
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 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
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 24 25  1  0  0  0  0
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 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51051578

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
574

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgAQAAAADAjhmAYzwIPABACIAiVSUACCAAAlAgAIiIEIZMiIIDrA1ZGEIYhqlyLIyecYiACOQAAAAAACAACAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O4/c1-23-18-7-4-3-6-17(18)20(26)24(21(23)27)14-15-8-10-16(11-9-15)19(25)22-12-5-13-28-2/h3-4,6-11H,5,12-14H2,1-2H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
QWHGHRFJPAFXOK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
381.16885622

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
381.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=CC=CC=C2C(=O)N(C1=O)CC3=CC=C(C=C3)C(=O)NCCCOC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=CC=CC=C2C(=O)N(C1=O)CC3=CC=C(C=C3)C(=O)NCCCOC

> <PUBCHEM_CACTVS_TPSA>
79

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.16885622

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  11  8
10  15  8
13  17  8
13  18  8
14  22  8
15  23  8
17  20  8
18  21  8
19  20  8
19  21  8
22  23  8
5  11  8
5  12  8
6  12  8
6  9  8
9  10  8
9  14  8

$$$$