68723953
  -OEChem-05122404082D

 53 56  0     0  0  0  0  0  0999 V2000
    8.9962   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.0000    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   -0.0000    0.0000 N   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
    8.1301    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
    7.2641    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
    5.5321    2.5000    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
    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
    5.5321   -0.5000    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
    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   -2.0000    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
    2.0000    2.5208    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   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.0000    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
    8.9962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    2.0250    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
    4.1291   -0.3100    0.0000 H   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
    4.9215   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -2.0826    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
    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   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162   -4.5000    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 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 38  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 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  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>
68723953

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
434

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADAzBngYz9vfIFACgAyZiZACCiCkhIqAJmKA+bJiMLqLE+duENChs0BPI6CeQwIAOIAAAAAACAABAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N4O/c1-27-18-11-9-17(10-12-18)13-14-23-21-19-7-3-4-8-20(19)24-22(25-21)26-15-5-2-6-16-26/h3-4,7-12H,2,5-6,13-16H2,1H3,(H,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
DLBMKMOTTSGHPH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
362.21066147

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
362.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)CCNC2=NC(=NC3=CC=CC=C32)N4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)CCNC2=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>
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  17  8
14  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
3  11  8
3  12  8
4  11  8
4  14  8

$$$$