69907652
  -OEChem-05062413532D

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    6.3233   -3.7572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8104   -1.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -1.7574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.3119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9270   -3.2873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0784   -1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9386   -2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553   -3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6705   -2.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060   -2.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.1101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    2.1696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    2.8598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856   -1.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.8849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0481   -4.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3543   -2.8407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2039   -2.6236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9867   -1.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  2  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 22  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 16  2  0  0  0  0
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 19 23  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 24  2  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69907652

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
437

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx/AAAHgIQAAAADA/hnmY/9vbIFACgAzZnZACCiCkxJ6AB2CA+75iNLuLF+tvGPCru0BvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(2-chloroethoxy)-N-(5-chloro-2-methoxy-4-pyridyl)-6-methoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
7-(2-chloroethoxy)-N-(5-chloro-2-methoxy-4-pyridinyl)-6-methoxy-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-(2-chloroethoxy)-<I>N</I>-(5-chloro-2-methoxypyridin-4-yl)-6-methoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
7-(2-chloroethoxy)-N-(5-chloro-2-methoxypyridin-4-yl)-6-methoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(5-chloranyl-2-methoxy-pyridin-4-yl)-7-(2-chloroethyloxy)-6-methoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[7-(2-chloroethoxy)-6-methoxy-quinazolin-4-yl]-(5-chloro-2-methoxy-4-pyridyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16Cl2N4O3/c1-24-14-5-10-12(6-15(14)26-4-3-18)21-9-22-17(10)23-13-7-16(25-2)20-8-11(13)19/h5-9H,3-4H2,1-2H3,(H,20,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
BURGWWHOOVYJNU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
394.0599458

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16Cl2N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
395.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=NC=C3Cl)OC)OCCCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=NC=C3Cl)OC)OCCCl

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.0599458

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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
10  12  8
10  13  8
11  16  8
13  15  8
14  15  8
14  16  8
17  20  8
17  21  8
20  22  8
21  24  8
7  11  8
7  18  8
8  12  8
8  18  8
9  22  8
9  24  8

$$$$