60167920
  -OEChem-05102418012D

 59 63  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
    7.2641    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
    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
    8.1301    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
    8.1301    4.0000    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
    3.8000    2.5000    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
    3.8000    3.5000    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
    8.1301    5.0000    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
    7.2641    5.5000    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   -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
    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
    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
    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
    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
    7.8010    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    1.4631    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
    5.8612    5.3100    0.0000 H   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
    8.6671    5.3100    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
    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   -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
    1.4643    2.1671    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
    1.4643    3.8329    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 12  1  0  0  0  0
  1 16  1  0  0  0  0
  1 45  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  2  0  0  0  0
  3 15  1  0  0  0  0
  4 31  1  0  0  0  0
  4 33  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 17  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  2  0  0  0  0
 14 19  1  0  0  0  0
 14 42  1  0  0  0  0
 15 21  2  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  2  0  0  0  0
 17 46  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  1  0  0  0  0
 20 48  1  0  0  0  0
 21 26  1  0  0  0  0
 21 49  1  0  0  0  0
 22 27  1  0  0  0  0
 22 50  1  0  0  0  0
 23 28  2  0  0  0  0
 23 51  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  2  0  0  0  0
 25 52  1  0  0  0  0
 26 55  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167920

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H26N4/c1-20(2)24-9-3-4-10-25(24)29-32-27-12-6-5-11-26(27)28(33-29)31-18-21-13-15-22(16-14-21)23-8-7-17-30-19-23/h3-17,19-20H,18H2,1-2H3,(H,31,32,33)

> <PUBCHEM_IUPAC_INCHIKEY>
ZUGPAPZFXDQYJW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
430.21574685

> <PUBCHEM_MOLECULAR_FORMULA>
C29H26N4

> <PUBCHEM_MOLECULAR_WEIGHT>
430.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=CC=C1C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)C5=CN=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=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>
430.21574685

> <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  17  8
12  13  8
13  15  8
13  20  8
14  19  8
15  21  8
17  19  8
18  22  8
18  23  8
2  12  8
2  8  8
20  25  8
21  26  8
22  27  8
23  28  8
24  27  8
24  28  8
25  26  8
29  30  8
29  31  8
3  15  8
3  8  8
30  32  8
32  33  8
4  31  8
4  33  8
6  11  8
6  7  8
7  14  8

$$$$