69222169
  -OEChem-05072419052D

 48 51  0     0  0  0  0  0  0999 V2000
    3.8000   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 32  1  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  2  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 21  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 22  2  0  0  0  0
 17 36  1  0  0  0  0
 18 38  1  0  0  0  0
 19 24  1  0  0  0  0
 19 39  1  0  0  0  0
 20 25  2  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69222169

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
439

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADAzBnwYz9vbIFACgAyZiZACCiCkhIqAJmKA+bJiMLqLE+duENChswBPI6CewwJAOAAABAAACAAAAAAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-benzyl-N-[(3-methoxyphenyl)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(3-methoxyphenyl)methyl]-2-(phenylmethyl)-4-quinazolinamine

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

> <PUBCHEM_IUPAC_NAME>
2-benzyl-N-[(3-methoxyphenyl)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3-methoxyphenyl)methyl]-2-(phenylmethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-benzylquinazolin-4-yl)-m-anisyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N3O/c1-27-19-11-7-10-18(14-19)16-24-23-20-12-5-6-13-21(20)25-22(26-23)15-17-8-3-2-4-9-17/h2-14H,15-16H2,1H3,(H,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
NDPVCTTXAMPUJT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
355.168462302

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
355.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)CNC2=NC(=NC3=CC=CC=C32)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)CNC2=NC(=NC3=CC=CC=C32)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
47

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.168462302

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  17  8
12  19  8
12  20  8
13  16  8
14  18  8
15  21  8
16  18  8
17  22  8
19  24  8
20  25  8
21  23  8
22  23  8
24  26  8
25  26  8
3  10  8
3  6  8
4  10  8
4  8  8
5  13  8
5  6  8
5  8  8
8  14  8

$$$$