68205110
  -OEChem-05112422312D

 50 54  0     0  0  0  0  0  0999 V2000
    6.2398   -0.8839    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
    5.7398    1.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3378    3.4820    0.0000 N   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
    3.9798   -0.0526    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
    4.8737    1.4820    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    0.4612    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
    3.9798    2.0167    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
    3.0737    1.5029    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
    3.9998   -1.7846    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
    7.4718    1.9820    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
    8.7398   -1.7500    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
    2.0000   -1.8077    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
    8.3378    1.4820    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
    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
    9.2039    1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2039    2.9820    0.0000 C   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
    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
    3.9870    2.6367    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
    4.6198   -1.7774    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
    6.6198   -2.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0498   -1.2131    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
    1.3800   -1.8149    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
    8.3378    0.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    3.2920    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
    9.7408    1.6720    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
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  0  0  0  0
  2  7  2  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  2  0  0  0  0
  4 25  1  0  0  0  0
  4 30  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
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 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 13 18  1  0  0  0  0
 14 36  1  0  0  0  0
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 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 17 22  2  0  0  0  0
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 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  0  0  0  0
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 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 29  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68205110

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
513

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx/AAAHAAQAAAADAjBHwQ98PbIEACgAzZnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhogALIyCcQgMAOgAAAQAASAAAAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-5-phenyl-2-(3-pyridyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-phenyl-N-(phenylmethyl)-2-(3-pyridinyl)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-5-phenyl-2-pyridin-3-ylquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-benzyl-5-phenyl-2-pyridin-3-ylquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-phenyl-N-(phenylmethyl)-2-pyridin-3-yl-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzyl-[5-phenyl-2-(3-pyridyl)quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H20N4/c1-3-9-19(10-4-1)17-28-26-24-22(20-11-5-2-6-12-20)14-7-15-23(24)29-25(30-26)21-13-8-16-27-18-21/h1-16,18H,17H2,(H,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
IORICPVQMBZJEL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
388.16879665

> <PUBCHEM_MOLECULAR_FORMULA>
C26H20N4

> <PUBCHEM_MOLECULAR_WEIGHT>
388.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC(=C32)C4=CC=CC=C4)C5=CN=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC(=C32)C4=CC=CC=C4)C5=CN=CC=C5

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.16879665

> <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>
10  14  8
12  14  8
15  19  8
15  20  8
16  21  8
17  22  8
18  24  8
18  25  8
19  26  8
2  13  8
2  7  8
20  27  8
21  23  8
22  23  8
24  29  8
26  28  8
27  28  8
29  30  8
3  13  8
3  8  8
4  25  8
4  30  8
5  6  8
5  7  8
5  8  8
6  10  8
8  12  8
9  16  8
9  17  8

$$$$