71180274
  -OEChem-05102400322D

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    8.1301   -0.5137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.4863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1301   -2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    2.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398    4.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7282   -4.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5932   -0.8237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1311    3.7963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
71180274

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gYAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx/gAAHQAQAAAADAjBHww/8PbIEACgAzZnZACCgCkxAqAJ2KA4ZJiIaOLA2dGUJAhogALIyCcQgMAOwAAAQAACAACAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(2,5-difluorophenyl)-N-[(6-methyl-2-pyridyl)methyl]-2-(3-pyridyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
7-(2,5-difluorophenyl)-N-[(6-methyl-2-pyridinyl)methyl]-2-(3-pyridinyl)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-(2,5-difluorophenyl)-<I>N</I>-[(6-methylpyridin-2-yl)methyl]-2-pyridin-3-ylquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
7-(2,5-difluorophenyl)-N-[(6-methylpyridin-2-yl)methyl]-2-pyridin-3-ylquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[2,5-bis(fluoranyl)phenyl]-N-[(6-methylpyridin-2-yl)methyl]-2-pyridin-3-yl-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[7-(2,5-difluorophenyl)-2-(3-pyridyl)quinazolin-4-yl]-[(6-methyl-2-pyridyl)methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H19F2N5/c1-16-4-2-6-20(31-16)15-30-26-21-9-7-17(22-13-19(27)8-10-23(22)28)12-24(21)32-25(33-26)18-5-3-11-29-14-18/h2-14H,15H2,1H3,(H,30,32,33)

> <PUBCHEM_IUPAC_INCHIKEY>
ACIBZLGIUMIOFN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
439.16085195

> <PUBCHEM_MOLECULAR_FORMULA>
C26H19F2N5

> <PUBCHEM_MOLECULAR_WEIGHT>
439.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=CC=C1)CNC2=NC(=NC3=C2C=CC(=C3)C4=C(C=CC(=C4)F)F)C5=CN=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=CC=C1)CNC2=NC(=NC3=C2C=CC(=C3)C4=C(C=CC(=C4)F)F)C5=CN=CC=C5

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.16085195

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  14  8
13  14  8
16  20  8
16  21  8
18  22  8
19  26  8
19  29  8
20  24  8
21  23  8
22  28  8
23  27  8
24  27  8
25  30  8
26  32  8
28  30  8
32  33  8
4  17  8
4  9  8
5  10  8
5  17  8
6  18  8
6  25  8
7  29  8
7  33  8
8  10  8
8  13  8
8  9  8
9  12  8

$$$$