56729254
  -OEChem-05052423432D

 62 66  0     1  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    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   -1.7500    0.0000 C   0  0  3  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
    5.5321   -2.7500    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   -0.2847    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
    6.3981   -1.2500    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
    2.0000    1.2708    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   -3.2500    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
    4.6660   -4.2500    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
    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
    5.5321   -1.1300    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
   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
    2.9132   -0.9046    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
    6.7081   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -0.7131    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
    1.4643    1.5829    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   -2.9400    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
    4.1291   -4.5600    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
    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 30  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 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 44  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  2  0  0  0  0
 17 24  2  0  0  0  0
 18 21  1  0  0  0  0
 18 25  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 28  2  0  0  0  0
 21 29  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
 24 27  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  2  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 31  1  0  0  0  0
 28 55  1  0  0  0  0
 29 32  2  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 33  2  0  0  0  0
 31 60  1  0  0  0  0
 32 33  1  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56729254

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHgAQAAAADCzBngYz9vfIFACgAyZiZACCiCkhIqAJmKA/bJiObqLE+duVNChs0BPY6CeQwIAOAAAAAAACEAAAAAAAAAQgAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[4-(2-methoxyphenyl)piperazino]quinazolin-4-yl]-(1-phenylethyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H29N5O/c1-20(21-10-4-3-5-11-21)28-26-22-12-6-7-13-23(22)29-27(30-26)32-18-16-31(17-19-32)24-14-8-9-15-25(24)33-2/h3-15,20H,16-19H2,1-2H3,(H,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
OBEAAENBYFQJAH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
439.23721057

> <PUBCHEM_MOLECULAR_FORMULA>
C27H29N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
439.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1)NC2=NC(=NC3=CC=CC=C32)N4CCN(CC4)C5=CC=CC=C5OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CC=C1)NC2=NC(=NC3=CC=CC=C32)N4CCN(CC4)C5=CC=CC=C5OC

> <PUBCHEM_CACTVS_TPSA>
53.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.23721057

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
11  13  8
11  14  8
13  19  8
14  20  8
15  16  8
16  17  8
16  23  8
17  24  8
18  25  3
19  22  8
20  22  8
21  28  8
21  29  8
23  26  8
24  27  8
26  27  8
28  31  8
29  32  8
31  33  8
32  33  8
4  12  8
4  15  8
5  12  8
5  17  8

$$$$