68723289
  -OEChem-05112410302D

 50 53  0     0  0  0  0  0  0999 V2000
    5.5321   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.2500    0.0000 N   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
    8.1301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.2500    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
    4.6660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.7500    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
    2.9061    1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7708    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
    6.3981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4 11  2  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  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  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68723289

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADAzBngYz9vfIFACgAyZiZACCiCkhIqAJmKA+bJiMLqLE+duENChswBPI6CeQ0AIOIAAAAAACAABAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
p-anisyl-(2-piperidinoquinazolin-4-yl)amine

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

> <PUBCHEM_IUPAC_INCHIKEY>
ABURKSYYJWEUCN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
348.19501140

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC=C32)N4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC=C32)N4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
50.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.19501140

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
12  13  8
13  14  8
13  16  8
14  17  8
16  19  8
17  20  8
18  21  8
18  22  8
19  20  8
21  23  8
22  24  8
23  25  8
24  25  8
3  11  8
3  12  8
4  11  8
4  14  8

$$$$