69115896
  -OEChem-04252400052D

 54 57  0     1  0  0  0  0  0999 V2000
   12.0793   -1.0374    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0562   -3.0373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155   -0.9973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0373    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.5373    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    2.5369    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4756   -1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3474   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4641   -2.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2076   -1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3243   -3.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1960   -2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    1.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    2.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    0.6449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    2.5122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    2.5122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.9258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -1.9997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0750   -1.3011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688    1.8701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    3.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    3.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546   -0.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9236   -2.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3171   -3.6372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 30  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 41  1  0  0  0  0
  6 21  1  0  0  0  0
  6 24  2  0  0  0  0
  7 22  1  0  0  0  0
  7 25  1  0  0  0  0
  7 47  1  0  0  0  0
  8 22  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
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 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
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 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 46  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69115896

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIQAAAADR7hni439vbIFACgAyZjZACCiCkxJ6AJ2KA+7piNLuLF+9uGPCru0BvK6Cew0BMOIEABAgICQABAgAIEBASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-chloro-4-fluoro-phenyl)-6-[(3-ethyl-4-piperidyl)oxy]-7-methoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-chloro-4-fluorophenyl)-6-[(3-ethyl-4-piperidinyl)oxy]-7-methoxy-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-chloro-4-fluorophenyl)-6-(3-ethylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(3-chloro-4-fluorophenyl)-6-(3-ethylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-chloranyl-4-fluoranyl-phenyl)-6-(3-ethylpiperidin-4-yl)oxy-7-methoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-chloro-4-fluoro-phenyl)-[6-[(3-ethyl-4-piperidyl)oxy]-7-methoxy-quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24ClFN4O2/c1-3-13-11-25-7-6-19(13)30-21-9-15-18(10-20(21)29-2)26-12-27-22(15)28-14-4-5-17(24)16(23)8-14/h4-5,8-10,12-13,19,25H,3,6-7,11H2,1-2H3,(H,26,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
NYLRGANHGFGYEE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
430.1571819

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24ClFN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
430.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1CNCCC1OC2=C(C=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1CNCCC1OC2=C(C=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
68.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.1571819

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
19  22  8
20  21  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
10  3  3
6  21  8
6  24  8
8  22  8
8  24  8
9  13  3

$$$$