60167877
  -OEChem-05092422502D

 53 57  0     0  0  0  0  0  0999 V2000
    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
    4.6660    2.0000    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    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    3.5000    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
    6.3981   -1.0000    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
    5.5321   -2.5000    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
    2.9061    1.9653    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   -2.0000    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    5.0000    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
    5.5321   -3.5000    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
    8.1301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5000    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   -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
    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
    6.9350   -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
    2.9132    1.3454    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
    6.9350   -2.3100    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
    5.8612    5.3100    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
    8.6671    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841    2.5000    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   -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
    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  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 34  1  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 29  1  0  0  0  0
  4 31  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  2  0  0  0  0
 12 18  1  0  0  0  0
 12 35  1  0  0  0  0
 13 19  2  0  0  0  0
 13 36  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 17 23  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 26  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  2  0  0  0  0
 23 43  1  0  0  0  0
 24 27  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167877

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
545

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx/AAAHAAQAAAADAjBHwQ/8PbIEACgAzZnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhogALIyCcQgMAOwAAAAAASAACAAAAAACQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H22N4/c1-19-7-2-3-9-23(19)27-30-25-11-5-4-10-24(25)26(31-27)29-17-20-12-14-21(15-13-20)22-8-6-16-28-18-22/h2-16,18H,17H2,1H3,(H,29,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
HHSBLVBMFAIAGV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
402.18444672

> <PUBCHEM_MOLECULAR_FORMULA>
C27H22N4

> <PUBCHEM_MOLECULAR_WEIGHT>
402.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)C5=CN=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)C5=CN=CC=C5

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.18444672

> <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>
11  15  8
11  20  8
12  18  8
13  19  8
14  18  8
14  19  8
15  24  8
16  21  8
17  23  8
2  10  8
2  5  8
20  26  8
21  23  8
22  28  8
22  29  8
24  27  8
26  27  8
28  30  8
3  10  8
3  9  8
30  31  8
4  29  8
4  31  8
5  7  8
7  16  8
7  9  8
8  12  8
8  13  8
9  17  8

$$$$