69564129
  -OEChem-04262405042D

 51 54  0     1  0  0  0  0  0999 V2000
   12.0562   -4.0373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5923   -3.9972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    1.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155   -1.9973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    3.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -0.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4756   -2.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4641   -3.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3474   -2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3243   -4.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2076   -2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1960   -3.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    3.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    4.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    4.5122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    4.5122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    4.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    3.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    2.6199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0750   -2.3011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688    0.8701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -1.9627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -1.9627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546   -1.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3171   -4.6372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7481   -2.2236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 41  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  2  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  7 44  1  0  0  0  0
  8 21  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 14  1  6  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 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
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 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
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 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 43  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69564129

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
519

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIQAAAADQ7hni439vbIFACgAyZjZACCiCkxJ6AJ2KA+7piNLuLF+9uGPCru0BvK6Cew0BMOIEBBAgACQABAgIIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-chloro-2-fluoro-phenyl)-6-methoxy-7-[[(3S)-3-piperidyl]methoxy]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3S)-3-piperidinyl]methoxy]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3<I>S</I>)-piperidin-3-yl]methoxy]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3S)-piperidin-3-yl]methoxy]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-chloranyl-2-fluoranyl-phenyl)-6-methoxy-7-[[(3S)-piperidin-3-yl]methoxy]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-chloro-2-fluoro-phenyl)-[6-methoxy-7-[[(3S)-3-piperidyl]methoxy]quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22ClFN4O2/c1-28-19-8-15-18(9-20(19)29-11-13-3-2-6-24-10-13)25-12-26-21(15)27-17-5-4-14(22)7-16(17)23/h4-5,7-9,12-13,24H,2-3,6,10-11H2,1H3,(H,25,26,27)/t13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VFEJMQCGWYJTJQ-ZDUSSCGKSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
416.1415318

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22ClFN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
416.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C=C(C=C3)Cl)F)OCC4CCCNC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C=C(C=C3)Cl)F)OC[C@H]4CCCNC4

> <PUBCHEM_CACTVS_TPSA>
68.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.1415318

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
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
6  19  8
6  22  8
8  21  8
8  22  8
9  14  6

$$$$