68724465
  -OEChem-05082412052D

 52 54  0     0  0  0  0  0  0999 V2000
    9.2908    4.2957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    7.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    5.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    7.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    6.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    8.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8779    8.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8779    6.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    7.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1984    9.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    9.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    6.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1984    6.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7218    8.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232    8.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784    3.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    4.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    4.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    7.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2908    4.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 52  1  0  0  0  0
  2 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 12  2  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68724465

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADAzBngYz9vfIFACgAyZiZACCiCkhIqAJmKA+bJiMLqLE+duENChuwBPI6CeQwCAOAAAAAAAKAAAAAAAAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2-methoxyphenyl)methyl]-2-(1-piperidyl)quinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2-methoxyphenyl)methyl]-2-(1-piperidinyl)-4-quinazolinamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2-methoxyphenyl)methyl]-2-piperidin-1-ylquinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
N-[(2-methoxyphenyl)methyl]-2-piperidin-1-ylquinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2-methoxyphenyl)methyl]-2-piperidin-1-yl-quinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
o-anisyl-(2-piperidinoquinazolin-4-yl)amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N4O.ClH/c1-26-19-12-6-3-9-16(19)15-22-20-17-10-4-5-11-18(17)23-21(24-20)25-13-7-2-8-14-25;/h3-6,9-12H,2,7-8,13-15H2,1H3,(H,22,23,24);1H

> <PUBCHEM_IUPAC_INCHIKEY>
OODMHERHOUBWFY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
384.1716891

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25ClN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
384.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1CNC2=NC(=NC3=CC=CC=C32)N4CCCCC4.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1CNC2=NC(=NC3=CC=CC=C32)N4CCCCC4.Cl

> <PUBCHEM_CACTVS_TPSA>
50.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.1716891

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
14  15  8
14  17  8
15  18  8
17  20  8
18  21  8
19  22  8
19  23  8
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8
4  12  8
4  13  8
5  12  8
5  15  8

$$$$