44532421
  -OEChem-05082407532D

 55 58  0     0  0  0  0  0  0999 V2000
    2.8680    1.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.7500    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
    9.8622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.7500    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
    6.3981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.7500    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
    8.1301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7708    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
    7.2641   -3.2500    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
    7.2641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -0.0600    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
    8.3422   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    3.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    3.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    2.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 28  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 37  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  2  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 42  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  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 35  1  0  0  0  0
 10 36  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  2  0  0  0  0
 18 45  1  0  0  0  0
 19 22  2  0  0  0  0
 19 46  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  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 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44532421

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADAzBngYz9vfIFACgAyZiZACCiCkhIqAJmKA+bJiMbqLE+duUNChs0BPI6CewwJAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methoxy-N-(3-phenylpropyl)-2-piperazin-1-yl-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
6-methoxy-N-(3-phenylpropyl)-2-(1-piperazinyl)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-methoxy-<I>N</I>-(3-phenylpropyl)-2-piperazin-1-ylquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
6-methoxy-N-(3-phenylpropyl)-2-piperazin-1-ylquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methoxy-N-(3-phenylpropyl)-2-piperazin-1-yl-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6-methoxy-2-piperazino-quinazolin-4-yl)-(3-phenylpropyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N5O/c1-28-18-9-10-20-19(16-18)21(24-11-5-8-17-6-3-2-4-7-17)26-22(25-20)27-14-12-23-13-15-27/h2-4,6-7,9-10,16,23H,5,8,11-15H2,1H3,(H,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
UYRZWNDYEWZIQB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
377.22156050

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
377.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)N=C(N=C2NCCCC3=CC=CC=C3)N4CCNCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)N=C(N=C2NCCCC3=CC=CC=C3)N4CCNCC4

> <PUBCHEM_CACTVS_TPSA>
62.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.22156050

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  15  8
13  18  8
15  19  8
18  21  8
19  22  8
20  23  8
20  24  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
4  11  8
4  12  8
5  11  8
5  15  8

$$$$