59242128
  -OEChem-04252404412D

 43 45  0     0  0  0  0  0  0999 V2000
    8.1301   -2.7500    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    3.2500    0.0000 N   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
    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
    5.5321    1.7500    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
    3.8000   -1.2500    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
    2.9061    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7500    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
    2.0000    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   -1.2500    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
    7.2641   -2.2500    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
    8.1301   -3.7500    0.0000 C   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
    3.4900   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -1.7869    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
    2.9132    2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.5600    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   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -3.7500    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  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  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 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
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  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>
59242128

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
359

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADAzBnwYz9vfIFACgAyZiZACCiCkhIqAJmKA+bJiMbuLE+duUNChswBPI6CewwAAOAEAAAAACAAAAgAAAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-methoxyphenyl)-methyl-[2-(methylaminomethyl)quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N4O/c1-19-12-17-20-16-7-5-4-6-15(16)18(21-17)22(2)13-8-10-14(23-3)11-9-13/h4-11,19H,12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RRQRESKDBKHFPR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
308.16371127

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
308.4

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

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

> <PUBCHEM_CACTVS_TPSA>
50.3

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

$$$$