52110687
  -OEChem-05082411032D

 59 63  0     0  0  0  0  0  0999 V2000
    9.8622    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    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
    4.6660   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7500    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    1.2500    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
    8.9962    3.2500    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
    9.8622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -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
    3.8000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2292    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
   10.7282    1.2500    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
    4.6660   -3.2500    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
    4.6660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.3700    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  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5 12  2  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 23  1  0  0  0  0
  6 45  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 10  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 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 30  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
 30 57  1  0  0  0  0
 31 32  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52110687

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHgAQAAAADAzBngYz9vfIFACgAyZiZACCiCkhIqAJmKA/bJiObqLE+duVNChswBPY6CeQwAAOAAAAAAACEAAAAAAAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(2-methoxyphenyl)-1-piperazinyl]-N-(phenylmethyl)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzyl-[2-[4-(2-methoxyphenyl)piperazino]quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H27N5O/c1-32-24-14-8-7-13-23(24)30-15-17-31(18-16-30)26-28-22-12-6-5-11-21(22)25(29-26)27-19-20-9-3-2-4-10-20/h2-14H,15-19H2,1H3,(H,27,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
XYIWHVVTKOXJHU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
425.22156050

> <PUBCHEM_MOLECULAR_FORMULA>
C26H27N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
425.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC4=CC=CC=C4C(=N3)NCC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC4=CC=CC=C4C(=N3)NCC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
53.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.22156050

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
11  13  8
11  14  8
13  18  8
14  19  8
15  17  8
16  17  8
16  21  8
17  22  8
18  20  8
19  20  8
21  24  8
22  25  8
24  25  8
26  28  8
26  29  8
28  30  8
29  31  8
30  32  8
31  32  8
4  12  8
4  15  8
5  12  8
5  16  8

$$$$