69756496
  -OEChem-05062423022D

 48 51  0     0  0  0  0  0  0999 V2000
   11.5424   -1.0474    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8220   -0.0274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785   -1.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    2.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9387   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8105   -1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9271   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6707   -1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7873   -3.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6591   -2.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.6349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380   -1.3111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    1.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3867   -2.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7802   -3.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1924   -2.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 41  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  2  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  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 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 19 40  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69756496

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIUAAAADA7Bni439vbYFACgAyZjZACCiCkxJ6Ap2CA+7piNLuLF+9uENCpu0BvK6Cew0BMOIEABAgICQABAgAIEBASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-chloro-2-fluoro-phenyl)-7-methoxy-6-(1-piperidyloxy)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(1-piperidinyloxy)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-chloro-2-fluorophenyl)-7-methoxy-6-piperidin-1-yloxyquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-piperidin-1-yloxyquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-chloranyl-2-fluoranyl-phenyl)-7-methoxy-6-piperidin-1-yloxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-chloro-2-fluoro-phenyl)-(7-methoxy-6-piperidinooxy-quinazolin-4-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20ClFN4O2/c1-27-17-11-16-13(10-18(17)28-26-8-3-2-4-9-26)20(24-12-23-16)25-15-7-5-6-14(21)19(15)22/h5-7,10-12H,2-4,8-9H2,1H3,(H,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
NIYRUNGSVDCJMQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
402.1258817

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20ClFN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)N=CN=C2NC3=C(C(=CC=C3)Cl)F)ON4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)N=CN=C2NC3=C(C(=CC=C3)Cl)F)ON4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
59.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.1258817

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
14  15  8
14  16  8
15  17  8
16  19  8
17  18  8
17  20  8
18  19  8
21  24  8
21  25  8
24  26  8
25  27  8
26  28  8
27  28  8
7  18  8
7  22  8
8  20  8
8  22  8

$$$$