69313871
  -OEChem-05072414462D

 49 52  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
    5.5321   -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   -1.5000    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
    3.8000    2.5000    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
    5.5321    2.5000    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    0.9653    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
    6.3981    3.0000    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    1.4792    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
    2.0000    2.5208    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
    7.2641    2.5000    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
    8.1301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.0000    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
    4.1291   -0.3100    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    0.3454    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
    4.1291   -3.3100    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
    1.4643    1.1671    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
    5.8612    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.8800    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
    8.6671    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    4.3100    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 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 31  1  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 15 21  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 36  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69313871

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
471

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADAzBnwYz9vbIFACgAyZiZACCiCkhIqAJmKA+bJiMLqLE+duENChuwBPI6CfwwDAOAQABAAAKAAACAAIAABQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N3O2/c1-27-18-12-13-21(28-2)17(14-18)15-24-23-19-10-6-7-11-20(19)25-22(26-23)16-8-4-3-5-9-16/h3-14H,15H2,1-2H3,(H,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
SZLYIHZVJIHDTK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
371.16337692

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
371.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)OC)CNC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)OC)CNC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
56.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.16337692

> <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  15  8
11  18  8
13  16  8
14  19  8
15  21  8
16  20  8
17  22  8
17  23  8
18  20  8
19  21  8
22  24  8
23  25  8
24  26  8
25  26  8
4  12  8
4  7  8
5  10  8
5  12  8
7  9  8
8  11  8
8  13  8
9  10  8
9  14  8

$$$$