59212908
  -OEChem-04262410412D

 55 57  0     0  0  0  0  0  0999 V2000
    8.9962   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.7394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.9696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    1.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    1.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    1.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 26  1  0  0  0  0
  2 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3 23  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 12  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  2  0  0  0  0
 14 21  2  0  0  0  0
 15 19  2  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59212908

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAAAAAADQyBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA+7JiNLqLE+duENCpuwBvK6Cew0PMOoEADAgAKQABAgAYEABSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5-isopropyl-2-methoxy-phenyl)-6,7-dimethoxy-N,N-dimethyl-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethoxy-2-(2-methoxy-5-propan-2-ylphenyl)-N,N-dimethyl-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7-dimethoxy-2-(2-methoxy-5-propan-2-ylphenyl)-<I>N</I>,<I>N</I>-dimethylquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-2-(2-methoxy-5-propan-2-ylphenyl)-N,N-dimethylquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-2-(2-methoxy-5-propan-2-yl-phenyl)-N,N-dimethyl-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(5-isopropyl-2-methoxy-phenyl)-6,7-dimethoxy-quinazolin-4-yl]-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N3O3/c1-13(2)14-8-9-18(26-5)16(10-14)21-23-17-12-20(28-7)19(27-6)11-15(17)22(24-21)25(3)4/h8-13H,1-7H3

> <PUBCHEM_IUPAC_INCHIKEY>
JZQZEQHCUQGFPJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
381.20524173

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
381.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC(=C(C=C1)OC)C2=NC3=CC(=C(C=C3C(=N2)N(C)C)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC(=C(C=C1)OC)C2=NC3=CC(=C(C=C3C(=N2)N(C)C)OC)OC

> <PUBCHEM_CACTVS_TPSA>
56.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.20524173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  13  8
11  14  8
11  20  8
14  21  8
15  19  8
16  19  8
20  22  8
21  23  8
22  23  8
5  12  8
5  13  8
6  12  8
6  14  8
8  10  8
8  15  8
9  10  8
9  16  8

$$$$