59213168
  -OEChem-05102418592D

 51 54  0     0  0  0  0  0  0999 V2000
   10.7282   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9403    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 27  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  2  0  0  0  0
  5 16  2  0  0  0  0
  5 20  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59213168

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
471

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAAAAAADAzhnwYz9vcIFACgAyZiZACCiCkhIqAJmCA+bJiOLqLE+duHNChuwBPY6CewwCAOAEAAQAAKAAAAgACAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-methoxy-5-morpholino-phenyl)-N,N-dimethyl-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-methoxy-5-(4-morpholinyl)phenyl]-N,N-dimethyl-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-methoxy-5-morpholin-4-ylphenyl)-<I>N</I>,<I>N</I>-dimethylquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-(2-methoxy-5-morpholin-4-ylphenyl)-N,N-dimethylquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-methoxy-5-morpholin-4-yl-phenyl)-N,N-dimethyl-quinazolin-4-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N4O2/c1-24(2)21-16-6-4-5-7-18(16)22-20(23-21)17-14-15(8-9-19(17)26-3)25-10-12-27-13-11-25/h4-9,14H,10-13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
NDLUZIAGTYVXIQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
364.18992602

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
364.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=NC(=NC2=CC=CC=C21)C3=C(C=CC(=C3)N4CCOCC4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=NC(=NC2=CC=CC=C21)C3=C(C=CC(=C3)N4CCOCC4)OC

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.18992602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
12  13  8
13  15  8
14  17  8
15  17  8
18  19  8
18  20  8
18  21  8
20  22  8
21  23  8
22  24  8
23  24  8
4  16  8
4  19  8
5  16  8
5  20  8
9  12  8
9  14  8

$$$$