45969567
  -OEChem-05042412102D

 54 58  0     0  0  0  0  0  0999 V2000
    6.3981   -2.7500    0.0000 O   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
    4.6660   -1.7500    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
    3.8000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2500    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
    4.6660    1.2500    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
    3.8000    1.7500    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
    3.8000   -3.2500    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
    2.9061    1.2153    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
    5.5321   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.2500    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   -4.7500    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
    6.3981    3.2500    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    4.2500    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
    7.2641   -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
    8.1301    3.2500    0.0000 C   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
    3.5880    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.3577    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
    3.1894   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -2.9400    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
    6.0690   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -4.5600    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
    4.6660   -5.3700    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
    5.8612    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 27  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  2  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 39  1  0  0  0  0
 15 20  2  0  0  0  0
 16 22  1  0  0  0  0
 16 40  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 24  1  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
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 28  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  2  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
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45969567

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
531

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHgAAAAAADAzBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA/bJiObqLE+duVNChswBPY6CeQwAAOAAAAAAACEAAAAAAAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-phenylquinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylquinazoline

> <PUBCHEM_IUPAC_NAME>
4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylquinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(2-methoxyphenyl)piperazino]-2-phenyl-quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H24N4O/c1-30-23-14-8-7-13-22(23)28-15-17-29(18-16-28)25-20-11-5-6-12-21(20)26-24(27-25)19-9-3-2-4-10-19/h2-14H,15-18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FDZIDJOOTHCPRM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
396.19501140

> <PUBCHEM_MOLECULAR_FORMULA>
C25H24N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
41.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.19501140

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  12  8
11  13  8
11  14  8
12  15  8
12  16  8
13  18  8
14  19  8
15  20  8
16  22  8
18  21  8
19  21  8
20  24  8
22  24  8
23  25  8
23  26  8
25  28  8
26  29  8
28  30  8
29  30  8
4  10  8
4  17  8
5  15  8
5  17  8

$$$$