69672812
  -OEChem-05132405402D

 42 45  0     0  0  0  0  0  0999 V2000
    2.9176    2.2846    0.0000 O   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    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2500    0.0000 N   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
    4.6660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7847    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    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.2500    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
    4.6660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736    3.3279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241    3.1108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    2.2613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 22  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69672812

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/AAAHgAAAAAADAyBnwIz1vYIFACgAyZiZASCiCkhYqAJmCA3bJiObuLE+duVNChswBPY6CewwPAOAAABAAACEAAAAAIAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-methoxy-2-(6-methyl-2-pyridyl)-4-phenyl-quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
8-methoxy-2-(6-methyl-2-pyridinyl)-4-phenylquinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-methoxy-2-(6-methylpyridin-2-yl)-4-phenylquinazoline

> <PUBCHEM_IUPAC_NAME>
8-methoxy-2-(6-methylpyridin-2-yl)-4-phenylquinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-methoxy-2-(6-methylpyridin-2-yl)-4-phenyl-quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-methoxy-2-(6-methyl-2-pyridyl)-4-phenyl-quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17N3O/c1-14-8-6-12-17(22-14)21-23-19(15-9-4-3-5-10-15)16-11-7-13-18(25-2)20(16)24-21/h3-13H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VHFMCSKSHNYCGC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
327.137162174

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=CC=C1)C2=NC3=C(C=CC=C3OC)C(=N2)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=CC=C1)C2=NC3=C(C=CC=C3OC)C(=N2)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
47.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.137162174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  14  8
12  17  8
13  14  8
15  18  8
16  19  8
17  22  8
18  21  8
19  21  8
2  10  8
2  6  8
20  23  8
22  23  8
3  10  8
3  7  8
4  12  8
4  20  8
5  11  8
5  6  8
5  7  8
7  9  8
8  15  8
8  16  8
9  13  8

$$$$