68518500
  -OEChem-05042404192D

 39 40  0     0  0  0  0  0  0999 V2000
    8.3549    3.5967    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    6.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    2.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    5.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    5.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    3.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    4.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    5.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    7.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    2.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    6.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094    7.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599    7.4808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770    6.6313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3549    3.5967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  2  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68518500

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
334

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADAyBngYz9vdIFACgAyZiZASCiCkhYqAJmCAvbJiOLuLE+duFNChswBPY6CewwBAOAAABAAACEAAAAAIAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-methoxy-N4-methyl-N4-phenyl-quinazoline-2,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
8-methoxy-N4-methyl-N4-phenylquinazoline-2,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-methoxy-4-<I>N</I>-methyl-4-<I>N</I>-phenylquinazoline-2,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
8-methoxy-4-N-methyl-4-N-phenylquinazoline-2,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-methoxy-N4-methyl-N4-phenyl-quinazoline-2,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-amino-8-methoxy-quinazolin-4-yl)-methyl-phenyl-amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16N4O.ClH/c1-20(11-7-4-3-5-8-11)15-12-9-6-10-13(21-2)14(12)18-16(17)19-15;/h3-10H,1-2H3,(H2,17,18,19);1H

> <PUBCHEM_IUPAC_INCHIKEY>
BUBXQIXWTOLHNE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
316.1090889

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17ClN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
316.78

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1=CC=CC=C1)C2=NC(=NC3=C2C=CC=C3OC)N.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1=CC=CC=C1)C2=NC(=NC3=C2C=CC=C3OC)N.Cl

> <PUBCHEM_CACTVS_TPSA>
64.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.1090889

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  17  8
10  18  8
11  14  8
12  15  8
14  15  8
17  19  8
18  20  8
19  21  8
20  21  8
4  16  8
4  8  8
5  16  8
5  9  8
7  11  8
7  8  8
7  9  8
9  12  8

$$$$