60167833
  -OEChem-05092403522D

 43 46  0     0  0  0  0  0  0999 V2000
    4.6660    1.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    4.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    4.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    5.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    4.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    4.1957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    5.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    5.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -2.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -4.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 28  1  0  0  0  0
  2  7  2  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  2  0  0  0  0
  4 23  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 18  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 24  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167833

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
407

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/AAAHAAQAAAADAjBHwQ/8PbIEACgAzZnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhogALIyCcQgMAOwAAAAAACAACAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18N4/c1-15-24-20-7-3-2-6-19(20)21(25-15)23-13-16-8-10-17(11-9-16)18-5-4-12-22-14-18/h2-12,14H,13H2,1H3,(H,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
XEENXGPTCKCQQF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
326.153146591

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18N4

> <PUBCHEM_MOLECULAR_WEIGHT>
326.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=CC=CC=C2C(=N1)NCC3=CC=C(C=C3)C4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=CC=CC=C2C(=N1)NCC3=CC=C(C=C3)C4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.153146591

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  13  8
10  14  8
11  13  8
12  14  8
15  19  8
16  21  8
16  23  8
18  20  8
19  20  8
2  17  8
2  7  8
21  24  8
24  25  8
3  17  8
3  9  8
4  23  8
4  25  8
6  11  8
6  12  8
7  8  8
8  15  8
8  9  8
9  18  8

$$$$