68723480
  -OEChem-04252403522D

 53 56  0     1  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
    5.5321   -0.2500    0.0000 C   0  0  3  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   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    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
    4.6660   -1.7500    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
    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
    4.6660   -2.7500    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
    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
    5.5321    0.3700    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
    6.7081   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    0.7869    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
    4.1291   -1.4400    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
    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
    4.1291   -3.0600    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
    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 26  1  0  0  0  0
  1 27  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 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  1  0  0  0  0
 19 44  1  0  0  0  0
 20 24  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68723480

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADCzBngYz9vfIFACgAyZiZACCiCkhIqAJmKA+bJiMLqLE+duENChs0BPI6CeQ0IMOIAAAAAACAABAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-methoxyphenyl)ethyl-(2-piperidinoquinazolin-4-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N4O/c1-16(17-10-12-18(27-2)13-11-17)23-21-19-8-4-5-9-20(19)24-22(25-21)26-14-6-3-7-15-26/h4-5,8-13,16H,3,6-7,14-15H2,1-2H3,(H,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
FGXRKPZSXZSUCE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
362.21066147

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
362.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=C(C=C1)OC)NC2=NC(=NC3=CC=CC=C32)N4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=C(C=C1)OC)NC2=NC(=NC3=CC=CC=C32)N4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
50.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.21066147

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  14  8
13  17  3
14  15  8
14  18  8
15  19  8
16  20  8
16  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  23  8
24  26  8
25  26  8
3  11  8
3  12  8
4  11  8
4  15  8

$$$$