70853646
  -OEChem-05142409432D

 55 58  0     1  0  0  0  0  0999 V2000
   10.6418   -3.5272    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3853   -2.5473    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5272    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
    8.9446   -0.5074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    2.5619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.0064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0272    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9728    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    2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0272    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
    6.3301    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8047   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6765   -0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6534   -2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5367   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5251   -2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.4195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.0642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.9903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041   -0.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    2.3601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    3.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527   -2.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6837    0.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0772   -0.7336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  7 48  1  0  0  0  0
  8 21  1  0  0  0  0
  8 24  2  0  0  0  0
  9 23  2  0  0  0  0
  9 24  1  0  0  0  0
 10 13  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 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  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 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 47  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70853646

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIQAAAADA7hni439vfIFACgAyZjZACCiCkxJ6AJ2CA+7piPLuLF+9uPPCru0Bva6Cew0BMOIEABAgICQABAgAIEBASAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[1-(4-morpholinyl)propoxy]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-morpholin-4-ylpropoxy)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-morpholin-4-ylpropoxy)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-chloranyl-4-fluoranyl-phenyl)-7-methoxy-6-(1-morpholin-4-ylpropoxy)quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-chloro-4-fluoro-phenyl)-[7-methoxy-6-(1-morpholinopropoxy)quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24ClFN4O3/c1-3-21(28-6-8-30-9-7-28)31-20-11-15-18(12-19(20)29-2)25-13-26-22(15)27-14-4-5-17(24)16(23)10-14/h4-5,10-13,21H,3,6-9H2,1-2H3,(H,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
MYNBSTORQMNSLN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
446.1520965

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24ClFN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
446.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(N1CCOCC1)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(N1CCOCC1)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
68.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.1520965

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  3
17  18  8
17  19  8
18  20  8
19  22  8
20  21  8
20  23  8
21  22  8
25  27  8
25  28  8
27  29  8
28  30  8
29  31  8
30  31  8
8  21  8
8  24  8
9  23  8
9  24  8

$$$$