60167912
  -OEChem-04252406262D

 50 54  0     0  0  0  0  0  0999 V2000
    7.2641    2.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    4.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    4.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 34  1  0  0  0  0
  3  7  2  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  2  0  0  0  0
  5 26  1  0  0  0  0
  5 31  2  0  0  0  0
  6  9  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 18  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  2  0  0  0  0
 13 36  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 43  1  0  0  0  0
 25 30  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  2  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167912

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
552

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAEAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx/AAAHABQAAABrAjBHwQ98PbIEACgAzZnZACCgCkxAqQJ2KA4ZLiIKOLA2dGEJAhogALIyjcQgMAOwAAAAAACgACAAAAAAAUAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-bromophenyl)-N-[[4-(3-pyridyl)phenyl]methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-bromophenyl)-N-[[4-(3-pyridinyl)phenyl]methyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-bromophenyl)-<I>N</I>-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-(2-bromophenyl)-N-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-bromophenyl)-N-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H19BrN4/c27-23-9-3-1-7-21(23)26-30-24-10-4-2-8-22(24)25(31-26)29-16-18-11-13-19(14-12-18)20-6-5-15-28-17-20/h1-15,17H,16H2,(H,29,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
ZYMZUOXPYVPRDR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
466.07931

> <PUBCHEM_MOLECULAR_FORMULA>
C26H19BrN4

> <PUBCHEM_MOLECULAR_WEIGHT>
467.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=CC=C3Br)NCC4=CC=C(C=C4)C5=CN=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=CC=C3Br)NCC4=CC=C(C=C4)C5=CN=CC=C5

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.07931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  18  8
11  16  8
11  17  8
12  16  8
13  17  8
15  21  8
18  22  8
19  23  8
19  24  8
20  25  8
20  26  8
21  22  8
23  27  8
24  28  8
25  30  8
27  29  8
28  29  8
3  14  8
3  7  8
30  31  8
4  10  8
4  14  8
5  26  8
5  31  8
7  8  8
8  10  8
8  15  8
9  12  8
9  13  8

$$$$