69773944
  -OEChem-05092410372D

 43 45  0     0  0  0  0  0  0999 V2000
    6.8671   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822    2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 23  1  0  0  0  0
  2  7  2  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  2  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  4 32  1  0  0  0  0
  5 12  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  2  0  0  0  0
 11 14  2  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
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  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>
69773944

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
367

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADAzBngYz1vbIFACgAyRiZACCiCkhIqAJmKA+bJiMLqLE+duENChs0BNI6Cew0PAOoAABAAASAABAAAIAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(aminomethyl)-5-methoxy-phenyl]-N-ethyl-quinazolin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(aminomethyl)-5-methoxyphenyl]-N-ethyl-2-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(aminomethyl)-5-methoxyphenyl]-<I>N</I>-ethylquinazolin-2-amine

> <PUBCHEM_IUPAC_NAME>
4-[2-(aminomethyl)-5-methoxyphenyl]-N-ethylquinazolin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(aminomethyl)-5-methoxy-phenyl]-N-ethyl-quinazolin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[2-(aminomethyl)-5-methoxy-phenyl]quinazolin-2-yl]-ethyl-amine

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

> <PUBCHEM_IUPAC_INCHIKEY>
MJZSWBRKIYNSRT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
308.16371127

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
308.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1=NC2=CC=CC=C2C(=N1)C3=C(C=CC(=C3)OC)CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=NC2=CC=CC=C2C(=N1)C3=C(C=CC(=C3)OC)CN

> <PUBCHEM_CACTVS_TPSA>
73.1

> <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  18  8
11  14  8
13  17  8
14  17  8
15  19  8
18  20  8
19  20  8
2  16  8
2  7  8
3  10  8
3  16  8
6  11  8
6  8  8
7  9  8
8  13  8
9  10  8
9  15  8

$$$$