69555624
  -OEChem-05082422012D

 60 63  0     0  0  0  0  0  0999 V2000
    9.9212   -5.0373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4573   -4.9972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.0373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    0.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4804   -2.9973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981   -1.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920   -1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406   -3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3291   -4.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124   -3.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1893   -5.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0726   -3.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0610   -4.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    3.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    2.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    2.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    3.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    0.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    1.6449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    0.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    0.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    1.6449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    5.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    5.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.4173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400   -3.3011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -2.9627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -2.9627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9338   -0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196   -2.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821   -5.6372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6131   -3.2236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 26  2  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  7 53  1  0  0  0  0
  8 24  2  0  0  0  0
  8 26  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 51  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 58  1  0  0  0  0
 30 32  2  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69555624

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
601

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIQAAAADJ7hni439vfIFACgAyZjZACCiCkxJ6AJ2CA+7piNLuLF+9uGPCru0BvK6Cew0BMOIEBBAgACQABAgIIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[(1-tert-butyl-4-piperidyl)oxy]-N-(4-chloro-2-fluoro-phenyl)-6-methoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
7-[(1-tert-butyl-4-piperidinyl)oxy]-N-(4-chloro-2-fluorophenyl)-6-methoxy-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-(1-<I>tert</I>-butylpiperidin-4-yl)oxy-<I>N</I>-(4-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
7-(1-tert-butylpiperidin-4-yl)oxy-N-(4-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-(1-tert-butylpiperidin-4-yl)oxy-N-(4-chloranyl-2-fluoranyl-phenyl)-6-methoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[7-[(1-tert-butyl-4-piperidyl)oxy]-6-methoxy-quinazolin-4-yl]-(4-chloro-2-fluoro-phenyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28ClFN4O2/c1-24(2,3)30-9-7-16(8-10-30)32-22-13-20-17(12-21(22)31-4)23(28-14-27-20)29-19-6-5-15(25)11-18(19)26/h5-6,11-14,16H,7-10H2,1-4H3,(H,27,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
YJIPUSWTBWGZNJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
458.1884820

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28ClFN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
459.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)N1CCC(CC1)OC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Cl)F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)N1CCC(CC1)OC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Cl)F)OC

> <PUBCHEM_CACTVS_TPSA>
59.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.1884820

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
18  19  8
18  20  8
19  22  8
20  21  8
21  23  8
22  23  8
23  24  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
6  21  8
6  26  8
8  24  8
8  26  8

$$$$