2229090
  -OEChem-04232419222D

 47 50  0     0  0  0  0  0  0999 V2000
    4.6660   -4.5000    0.0000 O   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
    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
    6.3981    0.5000    0.0000 N   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   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.0000    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   -1.0000    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
    5.5321    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
    6.3981    1.5000    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
    7.2641    3.0000    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
    6.3981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.0000    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
    8.1301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -4.5826    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
    6.9350    0.1900    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
    7.8010    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 36  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2229090

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADAjhngYz8PfIFACgAyZiZACCgCkhAqAJmCA4ZJiKKKLA2dGHJAhokALYyCcQgIAOiAAAQAASAAAQAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3,4-dimethylphenyl)-4-morpholino-quinazolin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3,4-dimethylphenyl)-4-(4-morpholinyl)-2-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3,4-dimethylphenyl)-4-morpholin-4-ylquinazolin-2-amine

> <PUBCHEM_IUPAC_NAME>
N-(3,4-dimethylphenyl)-4-morpholin-4-ylquinazolin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3,4-dimethylphenyl)-4-morpholin-4-yl-quinazolin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3,4-dimethylphenyl)-(4-morpholinoquinazolin-2-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N4O/c1-14-7-8-16(13-15(14)2)21-20-22-18-6-4-3-5-17(18)19(23-20)24-9-11-25-12-10-24/h3-8,13H,9-12H2,1-2H3,(H,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
DVHXINSDRFYMTJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
334.17936134

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)NC2=NC3=CC=CC=C3C(=N2)N4CCOCC4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)NC2=NC3=CC=CC=C3C(=N2)N4CCOCC4)C

> <PUBCHEM_CACTVS_TPSA>
50.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.17936134

> <PUBCHEM_TOTAL_CHARGE>
0

> <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  11  8
11  12  8
11  14  8
12  15  8
14  17  8
15  18  8
16  20  8
16  22  8
17  18  8
19  20  8
19  21  8
21  23  8
22  23  8
3  10  8
3  13  8
4  12  8
4  13  8

$$$$