68906694
  -OEChem-05112423392D

 50 52  0     0  0  0  0  0  0999 V2000
   11.4344    2.5998    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3956    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9474    0.6400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    5.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    3.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    8.6744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9820    5.7091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9705    2.6398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8881    4.1536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    7.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3561    7.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    8.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3561    8.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3561    5.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3561    4.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2221    5.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881    4.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881    5.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2221    3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9820    3.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8881    5.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8307    2.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    2.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7024    2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8191    1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5626    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6793    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5510    1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270    6.3644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134    7.2821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120    6.5918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    6.5918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9666    7.2821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120    8.7571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134    8.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9666    8.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    8.7571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    9.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2221    6.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2221    3.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4300    2.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4239    5.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    2.6745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    2.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100    2.6745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7096    3.2398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6721    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0844    0.7937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    4.3956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 50  1  0  0  0  0
  3 26  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 39  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  2  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  8 42  1  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 41  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68906694

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAGAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIQAAAADB7hni439vbIFACgAyZjZACCiCkxJ6AJ2KA+7piNLuLF+9uGPCru0BvK6Cew0BMOIEABAgICQABAgAIEBASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(5-chloro-2-fluoro-phenyl)-6-methoxy-7-(4-piperidyloxy)quinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-(5-chloro-2-fluorophenyl)-6-methoxy-7-(4-piperidinyloxy)-4-quinazolinamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(5-chloro-2-fluorophenyl)-6-methoxy-7-piperidin-4-yloxyquinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
N-(5-chloro-2-fluorophenyl)-6-methoxy-7-piperidin-4-yloxyquinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(5-chloranyl-2-fluoranyl-phenyl)-6-methoxy-7-piperidin-4-yloxy-quinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-chloro-2-fluoro-phenyl)-[6-methoxy-7-(4-piperidyloxy)quinazolin-4-yl]amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20ClFN4O2.ClH/c1-27-18-9-14-16(10-19(18)28-13-4-6-23-7-5-13)24-11-25-20(14)26-17-8-12(21)2-3-15(17)22;/h2-3,8-11,13,23H,4-7H2,1H3,(H,24,25,26);1H

> <PUBCHEM_IUPAC_INCHIKEY>
SANFVUOWVNNVCX-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
438.1025595

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21Cl2FN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
439.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C=CC(=C3)Cl)F)OC4CCNCC4.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C=CC(=C3)Cl)F)OC4CCNCC4.Cl

> <PUBCHEM_CACTVS_TPSA>
68.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.1025595

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  17  8
16  20  8
17  19  8
18  19  8
18  20  8
18  21  8
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8
7  19  8
7  22  8
9  21  8
9  22  8

$$$$