67055901
  -OEChem-05032423572D

 55 59  0     0  0  0  0  0  0999 V2000
    9.2039    2.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398    1.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058    0.4821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2398   -0.8839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7398   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    2.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3378    1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3378    3.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2039    1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058    1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798    2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898   -0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2398   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899   -0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7398   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099   -2.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -2.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2398   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7398   -3.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2398   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7398   -3.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    1.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    3.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8612    2.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393    1.0071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    1.0071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    3.9570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393    3.9570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4159    1.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8145    2.0897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408    3.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    2.6367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9298   -1.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    0.1492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    1.8149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8224   -0.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1321   -0.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -0.4026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -1.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.8149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261   -3.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062   -3.2083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6198   -2.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4298   -4.0189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8598   -2.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0498   -4.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 40  1  0  0  0  0
  2 11  2  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  4 42  1  0  0  0  0
  5 23  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  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 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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  2  0  0  0  0
 22 48  1  0  0  0  0
 23 27  2  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67055901

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
516

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx/AAAHAAQAAAADQjBHwQ98PbIEACgAzZnZACCgCkxAqAJ2KA4ZJiIaOLA2dGUJAhokALIyCcQgMAOgAAAQAASAAAAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-phenyl-2-(4-piperidyl)-N-(2-pyridylmethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-phenyl-2-(4-piperidinyl)-N-(2-pyridinylmethyl)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-phenyl-2-piperidin-4-yl-<I>N</I>-(pyridin-2-ylmethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
5-phenyl-2-piperidin-4-yl-N-(pyridin-2-ylmethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-phenyl-2-piperidin-4-yl-N-(pyridin-2-ylmethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-phenyl-2-(4-piperidyl)quinazolin-4-yl]-(2-pyridylmethyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H25N5/c1-2-7-18(8-3-1)21-10-6-11-22-23(21)25(28-17-20-9-4-5-14-27-20)30-24(29-22)19-12-15-26-16-13-19/h1-11,14,19,26H,12-13,15-17H2,(H,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
SJCFBMNAOUCWAD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
395.21099582

> <PUBCHEM_MOLECULAR_FORMULA>
C25H25N5

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNCCC1C2=NC3=CC=CC(=C3C(=N2)NCC4=CC=CC=N4)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNCCC1C2=NC3=CC=CC(=C3C(=N2)NCC4=CC=CC=N4)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
62.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.21099582

> <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>
12  13  8
12  14  8
12  15  8
13  16  8
15  17  8
16  19  8
17  19  8
18  21  8
18  22  8
2  11  8
2  13  8
21  24  8
22  25  8
23  27  8
24  26  8
25  26  8
27  28  8
28  30  8
29  30  8
3  11  8
3  14  8
5  23  8
5  29  8

$$$$