69650624
  -OEChem-05112418042D

 57 60  0     0  0  0  0  0  0999 V2000
   12.3853   -4.0373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9214   -3.9972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    1.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446   -1.9973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0373    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
    6.3301    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -0.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8047   -2.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932   -3.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6765   -2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6534   -4.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5367   -2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5251   -3.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    4.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.6449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    4.5122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    4.5122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.6199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.5742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.5003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041   -2.3011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    0.8701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -1.9258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.7727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.9997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6837   -1.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6462   -4.6372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0772   -2.2236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  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
  5 15  1  0  0  0  0
  6 19  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 50  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 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 55  1  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69650624

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
554

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIQAAAADQ7hni439vfIFACgAyZjZACCiCkxJ6AJ2CA+7piNLuLF+9uGPCru0BvK6Cew0BMOIEBBAgACQABAgIIEAASAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-chloro-2-fluorophenyl)-6-ethoxy-7-[(1-methyl-4-piperidinyl)methoxy]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-chloro-2-fluorophenyl)-6-ethoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(4-chloro-2-fluorophenyl)-6-ethoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-chloranyl-2-fluoranyl-phenyl)-6-ethoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26ClFN4O2/c1-3-30-21-11-17-20(12-22(21)31-13-15-6-8-29(2)9-7-15)26-14-27-23(17)28-19-5-4-16(24)10-18(19)25/h4-5,10-12,14-15H,3,6-9,13H2,1-2H3,(H,26,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
XSIJOOOQEFXEEM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
444.1728319

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26ClFN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
444.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C=C(C=C3)Cl)F)OCC4CCN(CC4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C=C(C=C3)Cl)F)OCC4CCN(CC4)C

> <PUBCHEM_CACTVS_TPSA>
59.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.1728319

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
16  17  8
16  18  8
17  21  8
18  19  8
19  20  8
20  21  8
20  22  8
25  27  8
25  28  8
27  29  8
28  30  8
29  31  8
30  31  8
6  19  8
6  24  8
8  22  8
8  24  8

$$$$