69773945
  -OEChem-05082404162D

 43 45  0     0  0  0  0  0  0999 V2000
    2.9340   -2.7500    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    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2500    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
    4.6660   -0.7500    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
    5.5321   -1.2500    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
    3.8000   -1.2500    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    1.7500    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
    3.8000   -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
    4.6660   -2.7500    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
    6.3981    3.2500    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
    7.2641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -3.7500    0.0000 C   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
    2.9132   -0.4046    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    2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.3700    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
    1.4643    0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.9400    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
    6.1860    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -0.7131    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
    2.3140   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
  2  6  2  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  4 29  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  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>
69773945

> <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+duENChs0BNI6CewwPAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-ethyl-4-[5-methoxy-2-(methylamino)phenyl]-2-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-ethyl-4-[5-methoxy-2-(methylamino)phenyl]quinazolin-2-amine

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N4O/c1-4-20-18-21-16-8-6-5-7-13(16)17(22-18)14-11-12(23-3)9-10-15(14)19-2/h5-11,19H,4H2,1-3H3,(H,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
VBLRAIQUAYTPON-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <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)NC

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

> <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  16  8
11  15  8
12  18  8
14  17  8
15  17  8
16  19  8
18  19  8
2  13  8
2  6  8
3  10  8
3  13  8
6  8  8
7  11  8
7  9  8
8  10  8
8  12  8
9  14  8

$$$$