57415624
  -OEChem-04262418082D

 43 46  0     0  0  0  0  0  0999 V2000
    8.8925   -4.5222    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.0785   -0.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    3.0568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.5013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9387   -0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9271   -1.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554   -2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7873   -2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0438   -3.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7758   -3.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9040   -3.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480   -0.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1575    0.0577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380   -0.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.3322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5221   -1.6961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3278   -1.7286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    2.8550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5034   -3.3160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3091   -3.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.0591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.9852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  2  0  0  0  0
  4  9  2  0  0  0  0
  4 21  1  0  0  0  0
  5 20  2  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 22  2  0  0  0  0
 17 34  1  0  0  0  0
 18 23  1  0  0  0  0
 18 35  1  0  0  0  0
 19 24  2  0  0  0  0
 19 36  1  0  0  0  0
 20 26  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57415624

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
440

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAEAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/AAAHABQAAABrAjBHgQ/8PbIEACgAzZnZACCgCkxAqQJ2KA4ZLiIKOLA2dGEJAhogALIyjcQgMAOwgAAQAACAACEAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(4-bromophenyl)methyl]-7-(2-methyl-4-pyridyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(4-bromophenyl)methyl]-7-(2-methyl-4-pyridinyl)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(4-bromophenyl)methyl]-7-(2-methylpyridin-4-yl)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-[(4-bromophenyl)methyl]-7-(2-methylpyridin-4-yl)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(4-bromophenyl)methyl]-7-(2-methylpyridin-4-yl)quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-bromobenzyl)-[7-(2-methyl-4-pyridyl)quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17BrN4/c1-14-10-17(8-9-23-14)16-4-7-19-20(11-16)25-13-26-21(19)24-12-15-2-5-18(22)6-3-15/h2-11,13H,12H2,1H3,(H,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
XDXLXLFZLHMEEI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
404.06366

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17BrN4

> <PUBCHEM_MOLECULAR_WEIGHT>
405.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=CC(=C1)C2=CC3=C(C=C2)C(=NC=N3)NCC4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=CC(=C1)C2=CC3=C(C=C2)C(=NC=N3)NCC4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.06366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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
13  16  8
13  17  8
15  18  8
15  19  8
16  20  8
17  22  8
18  23  8
19  24  8
23  25  8
24  25  8
3  21  8
3  8  8
4  21  8
4  9  8
5  20  8
5  22  8
6  11  8
6  8  8
6  9  8
7  10  8
7  14  8
8  10  8

$$$$