69311554
  -OEChem-05142423352D

 48 50  0     0  0  0  0  0  0999 V2000
    3.8000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.0000    0.0000 N   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
    3.8000    1.5000    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
    6.3981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.0000    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
    2.9061    0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  2  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 19  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 22  1  0  0  0  0
 17 35  1  0  0  0  0
 18 23  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69311554

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
395

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADAzBnwYz9vbIFACgAyZiZACCiCkhIqAJmKA+bJiMLqLE+duENChuwBPI6CfwwDAOAQABAAAKAAACAAIAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2,5-dimethoxyphenyl)methyl]-2-propyl-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2,5-dimethoxyphenyl)methyl]-2-propyl-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2,5-dimethoxyphenyl)methyl]-2-propylquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-[(2,5-dimethoxyphenyl)methyl]-2-propylquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2,5-dimethoxyphenyl)methyl]-2-propyl-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2,5-dimethoxybenzyl)-(2-propylquinazolin-4-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3O2/c1-4-7-19-22-17-9-6-5-8-16(17)20(23-19)21-13-14-12-15(24-2)10-11-18(14)25-3/h5-6,8-12H,4,7,13H2,1-3H3,(H,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
OGCUDKPVOQSPCD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
337.17902698

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
337.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=NC2=CC=CC=C2C(=N1)NCC3=C(C=CC(=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=NC2=CC=CC=C2C(=N1)NCC3=C(C=CC(=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
56.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.17902698

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  14  8
11  16  8
12  17  8
14  21  8
15  20  8
16  18  8
17  22  8
18  23  8
20  22  8
21  23  8
4  10  8
4  6  8
5  10  8
5  12  8
6  7  8
7  12  8
7  15  8

$$$$