69312811
  -OEChem-05082416232D

 51 54  0     1  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
    5.5321    0.7500    0.0000 N   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
    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  3  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
    6.3981    3.2500    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    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    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    3.7500    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
    5.5321   -2.2500    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
    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
    7.2641    4.7500    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
    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
    6.3981    5.2500    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
    3.8000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    2.2869    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
    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
    7.8010    3.4400    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
    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
    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
    7.8010    5.0600    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
    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
    6.3981    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
    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 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 33  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  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 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 20  1  0  0  0  0
 13 36  1  0  0  0  0
 14 21  2  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  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 24  2  0  0  0  0
 20 42  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  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>
69312811

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
467

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADQzBnwYz9vbIFACgAyZiZACCiCkhIqAJmKA+bJiMLqLE+duENChswBPI6CewwNAOgAABAAACAAAAAAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(3-methoxyphenyl)methyl]-2-(1-phenylethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(3-methoxyphenyl)methyl]-2-(1-phenylethyl)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(3-methoxyphenyl)methyl]-2-(1-phenylethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-[(3-methoxyphenyl)methyl]-2-(1-phenylethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3-methoxyphenyl)methyl]-2-(1-phenylethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
m-anisyl-[2-(1-phenylethyl)quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23N3O/c1-17(19-10-4-3-5-11-19)23-26-22-14-7-6-13-21(22)24(27-23)25-16-18-9-8-12-20(15-18)28-2/h3-15,17H,16H2,1-2H3,(H,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
XJZFOJUTSKGWGU-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>
CC(C1=CC=CC=C1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC(=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CC=C1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC(=CC=C4)OC

> <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>
1

> <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
13  20  8
14  21  8
15  18  8
16  22  8
16  23  8
17  19  8
18  19  8
2  6  8
2  8  8
20  24  8
21  24  8
22  25  8
23  26  8
25  27  8
26  27  8
4  11  8
4  6  8
5  10  3
7  13  8
7  14  8
8  9  8
9  11  8
9  15  8

$$$$