51051582
  -OEChem-04242408012D

 57 59  0     0  0  0  0  0  0999 V2000
    6.3981   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8588    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0617    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9278   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7248   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7483   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3683    0.2869    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 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 27  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 52  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
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 25 47  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
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 29 53  1  0  0  0  0
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 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51051582

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgAQAAAADAjhmAYzwIPABACIAiVSUACCAAAlAgAIiIEIZMiIIDrA1ZGEIYhqlyLIyecYiACOQAAAAAACAACAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3O4/c1-3-14-25-20-8-5-4-7-19(20)22(28)26(23(25)29)16-17-9-11-18(12-10-17)21(27)24-13-6-15-30-2/h4-5,7-12H,3,6,13-16H2,1-2H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
UZBYKMRGSDNUTC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
409.20015635

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1C2=CC=CC=C2C(=O)N(C1=O)CC3=CC=C(C=C3)C(=O)NCCCOC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1C2=CC=CC=C2C(=O)N(C1=O)CC3=CC=C(C=C3)C(=O)NCCCOC

> <PUBCHEM_CACTVS_TPSA>
79

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.20015635

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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
15  21  8
15  22  8
16  19  8
17  20  8
19  20  8
21  24  8
22  25  8
23  24  8
23  25  8
5  11  8
5  8  8
6  11  8
6  13  8
8  10  8
8  16  8

$$$$