821463
  -OEChem-06191303272D

 45 48  0     0  0  0  0  0  0999 V2000
    8.9942   -0.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1701   -0.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4003    0.5304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5542    0.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  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
  7 27  1  0  0  0  0
  7 28  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 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
821463

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
392

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAAAAAADAzBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA+bJiMLqLE+duENChswBPI6CewwBAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methoxy-2-phenyl-4-(1-piperidyl)quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
6-methoxy-2-phenyl-4-(1-piperidinyl)quinazoline

> <PUBCHEM_IUPAC_NAME>
6-methoxy-2-phenyl-4-piperidin-1-ylquinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methoxy-2-phenyl-4-piperidin-1-yl-quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methoxy-2-phenyl-4-piperidino-quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N3O/c1-24-16-10-11-18-17(14-16)20(23-12-6-3-7-13-23)22-19(21-18)15-8-4-2-5-9-15/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GLFRULYXOVXUCG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
319.168462

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
319.40024

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)N=C(N=C2N3CCCCC3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)N=C(N=C2N3CCCCC3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
38.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.168462

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  11  8
11  12  8
11  13  8
12  15  8
13  16  8
15  18  8
16  18  8
17  19  8
17  20  8
19  21  8
20  22  8
21  23  8
22  23  8
3  10  8
3  14  8
4  12  8
4  14  8

$$$$