69487684
  -OEChem-04252412532D

 50 52  0     0  0  0  0  0  0999 V2000
    4.6660   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2500    0.0000 N   0  3  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    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    0.2500    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
    4.6660   -0.7500    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
    6.1660   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2500    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    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
    3.8000   -2.2500    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
    5.5321    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
    2.9061    3.2847    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    4.2500    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
    6.2486    0.4621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    0.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737    0.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834    0.4621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4760   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7030   -0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.9400    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
    3.2631   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.5600    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
    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    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  2  0  0  0  0
  5 19  1  0  0  0  0
  5 24  1  0  0  0  0
  5 44  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  2  0  0  0  0
 14 37  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
69487684

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
407

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADAzBngYz9vfIFACgAyZiZACCiCkhIqAJmKA+bJiMLuLE+duENChswBPI6CewwAAOAEAAAAACAAAAgAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl-(4-methoxyphenyl)-[2-(methylamino)quinazolin-4-yl]ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
diethyl-(4-methoxyphenyl)-[2-(methylamino)-4-quinazolinyl]ammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
diethyl-(4-methoxyphenyl)-[2-(methylamino)quinazolin-4-yl]azanium

> <PUBCHEM_IUPAC_NAME>
diethyl-(4-methoxyphenyl)-[2-(methylamino)quinazolin-4-yl]azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethyl-(4-methoxyphenyl)-[2-(methylamino)quinazolin-4-yl]azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diethyl-(4-methoxyphenyl)-[2-(methylamino)quinazolin-4-yl]ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25N4O/c1-5-24(6-2,15-11-13-16(25-4)14-12-15)19-17-9-7-8-10-18(17)22-20(21-3)23-19/h7-14H,5-6H2,1-4H3,(H,21,22,23)/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
SWDHJVJZAZWFRJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
337.20283643

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25N4O+

> <PUBCHEM_MOLECULAR_WEIGHT>
337.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[N+](CC)(C1=CC=C(C=C1)OC)C2=NC(=NC3=CC=CC=C32)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[N+](CC)(C1=CC=C(C=C1)OC)C2=NC(=NC3=CC=CC=C32)NC

> <PUBCHEM_CACTVS_TPSA>
47

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.20283643

> <PUBCHEM_TOTAL_CHARGE>
1

> <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>
10  15  8
10  16  8
13  17  8
14  18  8
15  21  8
16  22  8
17  20  8
18  20  8
21  23  8
22  23  8
3  19  8
3  8  8
4  15  8
4  19  8
8  10  8
9  13  8
9  14  8

$$$$