70269237
  -OEChem-05112409592D

 52 55  0     0  0  0  0  0  0999 V2000
   11.5942   -0.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6381    1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583   -0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583   -1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.4167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592   -0.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8588    0.2129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0617    0.2129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    1.0479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -2.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7893   -2.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    0.3579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -2.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953   -0.4521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    2.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    2.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    2.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953   -2.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  2  0  0  0  0
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  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
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 10 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
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 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
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 23 25  1  0  0  0  0
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 26 30  2  0  0  0  0
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 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
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 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70269237

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADAyhngIz9vbIFACgAyZiZACCiCkhIqAJmCA27JiNLqLE+duGPCru0BtK6Cew0DMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N2-(4-benzyloxyphenyl)-6,7-dimethoxy-quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethoxy-N2-(4-phenylmethoxyphenyl)quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7-dimethoxy-2-<I>N</I>-(4-phenylmethoxyphenyl)quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-2-N-(4-phenylmethoxyphenyl)quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-N2-(4-phenylmethoxyphenyl)quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-amino-6,7-dimethoxy-quinazolin-2-yl)-(4-benzoxyphenyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N4O3/c1-28-20-12-18-19(13-21(20)29-2)26-23(27-22(18)24)25-16-8-10-17(11-9-16)30-14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3,(H3,24,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
INWUXVCDWCBYQU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
402.16919058

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
402.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)NC3=CC=C(C=C3)OCC4=CC=CC=C4)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)NC3=CC=C(C=C3)OCC4=CC=CC=C4)N)OC

> <PUBCHEM_CACTVS_TPSA>
91.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.16919058

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  13  8
12  14  8
13  14  8
16  18  8
16  19  8
17  21  8
17  22  8
18  21  8
19  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  30  8
27  30  8
5  15  8
5  9  8
6  11  8
6  15  8
8  10  8
8  11  8
8  9  8
9  12  8

$$$$