69221082
  -OEChem-05072403372D

 51 54  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
    6.3981    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
    5.5321    1.7500    0.0000 C   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
    3.8000    1.7500    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
    7.2641    3.7500    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
    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
    8.1301    3.2500    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
    2.0000    0.7292    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
    4.6660   -2.7500    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
    4.6660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.2500    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
    8.9962    4.7500    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
    6.6101    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
    6.1860    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.1423    0.0000 H   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
    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
    8.1301    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    5.0600    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
    4.1291   -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
    9.5331    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.8700    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
    9.5331    5.0600    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 22  1  0  0  0  0
  1 28  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 35  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 16 23  1  0  0  0  0
 16 38  1  0  0  0  0
 17 24  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 25  2  0  0  0  0
 21 43  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 23 44  1  0  0  0  0
 24 27  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69221082

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADAzBnwYz9vbIFACgAyZiZACCiCkhIqAJmKA+bJiMLqLE+duENChswBPI6CewwJAOAAABAAACAAAAAAIAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23N3O/c1-28-20-11-7-10-19(16-20)17-25-24-21-12-5-6-13-22(21)26-23(27-24)15-14-18-8-3-2-4-9-18/h2-13,16H,14-15,17H2,1H3,(H,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
VVKRCTXFTDVMHF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
369.184112366

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
369.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)CNC2=NC(=NC3=CC=CC=C32)CCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)CNC2=NC(=NC3=CC=CC=C32)CCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
47

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.184112366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  15  8
12  16  8
12  17  8
13  20  8
13  21  8
14  18  8
15  19  8
16  23  8
17  24  8
18  19  8
20  22  8
21  25  8
22  26  8
23  27  8
24  27  8
25  26  8
3  7  8
3  9  8
4  10  8
4  7  8
8  10  8
8  14  8
8  9  8

$$$$