68515635
  -OEChem-05122403162D

 43 45  0     0  0  0  0  0  0999 V2000
    5.5321   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.2500    0.0000 N   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
    4.6660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.7500    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
    5.5321    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.2153    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    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7708    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   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -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
    6.3981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    4.2131    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
    6.9541    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 23  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  2  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  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
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68515635

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
346

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADAzBnwYz9vbIFACgAyZiZACCiCkhIqAJmKA+bJiMbqLE+duUNChswBPI6CeQ0AIOIAAAAAACAABAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methyl-[[4-(p-anisylamino)quinazolin-2-yl]methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N4O/c1-19-12-17-21-16-6-4-3-5-15(16)18(22-17)20-11-13-7-9-14(23-2)10-8-13/h3-10,19H,11-12H2,1-2H3,(H,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
NGEAHCCRBANWJC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
308.16371127

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
308.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNCC1=NC2=CC=CC=C2C(=N1)NCC3=CC=C(C=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNCC1=NC2=CC=CC=C2C(=N1)NCC3=CC=C(C=C3)OC

> <PUBCHEM_CACTVS_TPSA>
59.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.16371127

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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
10  16  8
12  17  8
14  18  8
15  19  8
16  20  8
17  18  8
19  21  8
20  21  8
3  11  8
3  7  8
4  11  8
4  9  8
6  12  8
6  7  8
6  9  8
9  14  8

$$$$