3235073
  -OEChem-04232407112D

 43 46  0     0  0  0  0  0  0999 V2000
    4.6660   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  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  7  1  0  0  0  0
  5 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  2  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  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>
3235073

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
415

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/AAAHAAQAAAADAjBHwQ/8PbIEACgAzZnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhogALIyCcQgIAOgAAAAAASAAAAAAAAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(o-tolyl)-N-(3-pyridylmethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-methylphenyl)-N-(3-pyridinylmethyl)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-methylphenyl)-<I>N</I>-(pyridin-3-ylmethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-(2-methylphenyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-methylphenyl)-N-(pyridin-3-ylmethyl)quinazolin-4-amine

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
XBYBGWQDYMPIFX-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=CC=CC=C1C2=NC3=CC=CC=C3C(=N2)NCC4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C2=NC3=CC=CC=C3C(=N2)NCC4=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>
11  17  8
12  16  8
13  18  8
14  22  8
14  23  8
15  20  8
16  18  8
17  21  8
2  6  8
2  8  8
20  21  8
22  24  8
24  25  8
3  7  8
3  8  8
4  23  8
4  25  8
5  12  8
5  6  8
5  7  8
7  13  8
9  11  8
9  15  8

$$$$