71179810
  -OEChem-04162417532D

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    9.8622   -0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    2.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7500    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    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    3.2741    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
    4.6453   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.1300    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
    9.5331   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    3.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    3.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    3.2765    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
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  2  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 22  1  0  0  0  0
  8 29  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 24  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 21 26  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 25 37  1  0  0  0  0
 26 29  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71179810

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/AAAHgIQAAAADA7BnyY/9vbIFACgAzZnZACCiCkxJ6AJ2CA+7piNLuLF+9uENCpu0BvK6Cew0BMOIEABAgKCQABAgAIEBQSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3,5-dichlorophenyl)-6,7-dimethoxy-2-(3-pyridyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3,5-dichlorophenyl)-6,7-dimethoxy-2-(3-pyridinyl)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3,5-dichlorophenyl)-6,7-dimethoxy-2-pyridin-3-ylquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(3,5-dichlorophenyl)-6,7-dimethoxy-2-pyridin-3-ylquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3,5-bis(chloranyl)phenyl]-6,7-dimethoxy-2-pyridin-3-yl-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3,5-dichlorophenyl)-[6,7-dimethoxy-2-(3-pyridyl)quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16Cl2N4O2/c1-28-18-9-16-17(10-19(18)29-2)26-20(12-4-3-5-24-11-12)27-21(16)25-15-7-13(22)6-14(23)8-15/h3-11H,1-2H3,(H,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
HTMWKBJCOZFVSN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
426.0650312

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16Cl2N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
427.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CN=CC=C3)NC4=CC(=CC(=C4)Cl)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CN=CC=C3)NC4=CC(=CC(=C4)Cl)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
69.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.0650312

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  15  8
14  15  8
17  19  8
17  20  8
18  21  8
18  22  8
19  24  8
20  23  8
21  26  8
23  25  8
24  25  8
26  29  8
6  10  8
6  16  8
7  11  8
7  16  8
8  22  8
8  29  8
9  10  8
9  11  8
9  12  8

$$$$