68724944
  -OEChem-04252411102D

 61 64  0     0  0  0  0  0  0999 V2000
   12.7615    5.6186    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1300   10.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    8.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    7.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979   10.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2640    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2640    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    7.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    5.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    6.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1300   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1984    9.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    9.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8779    6.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    7.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7218    8.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232    8.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    6.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1984    6.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9950    9.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979   10.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8009    8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    7.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    4.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784    3.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    4.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7500   11.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1300   11.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5100   11.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7615    5.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 61  1  0  0  0  0
  2 21  1  0  0  0  0
  2 30  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  2  0  0  0  0
  6 13  2  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  7 46  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 42  1  0  0  0  0
 15 20  2  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  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
 24 27  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  2  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 53  1  0  0  0  0
 29 32  2  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 33  2  0  0  0  0
 31 58  1  0  0  0  0
 32 33  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68724944

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
554

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAEAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHgAQAAAADAzBngYz9vfIFACgAyZiZACCiCkhIqAJmKA+bJiMbqLE+duUNChswBPI6CewwAAOAEAAAAACAAAAgAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
PXKFEIUAOQWOPT-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
461.1982382

> <PUBCHEM_MOLECULAR_FORMULA>
C26H28ClN5O

> <PUBCHEM_MOLECULAR_WEIGHT>
462.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)C3=NC4=CC=CC=C4C(=N3)NCC5=CC=CC=C5.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)C3=NC4=CC=CC=C4C(=N3)NCC5=CC=CC=C5.Cl

> <PUBCHEM_CACTVS_TPSA>
53.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.1982382

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  15  8
14  19  8
15  20  8
16  18  8
17  18  8
17  22  8
18  23  8
19  21  8
20  21  8
22  25  8
23  26  8
25  26  8
27  28  8
27  29  8
28  31  8
29  32  8
31  33  8
32  33  8
5  13  8
5  16  8
6  13  8
6  17  8

$$$$