69536141
  -OEChem-05052420542D

 48 51  0     1  0  0  0  0  0999 V2000
   10.7205    1.2621    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9884    0.2621    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -0.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    1.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904    1.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564    0.2621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904   -1.2379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.2621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0000   -1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -2.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -3.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    1.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904   -0.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564    1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224    1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884    1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224    2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8545    1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884    3.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8545    2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -0.9542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -1.1836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -1.8754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   -2.6601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940   -3.3488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430   -1.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418   -1.1753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -3.7385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -3.7355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740   -3.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    2.4167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9273   -1.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534   -1.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841    2.7838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    3.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441    2.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5855    3.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884    3.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3914    3.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 24  1  0  0  0  0
  9  3  1  1  0  0  0
  3 14  1  0  0  0  0
  4 16  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 38  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  2  0  0  0  0
  7 20  2  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 19 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69536141

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
519

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIQAAAADB7hny4z9vbIFACgAyZiZACCiCkhJ6AJmKA+7piPLqLF+9uHPCru0Bva6Cew0BMOIEABIgACQABAgAJEAASAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_NAME>
2-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(3R)-piperidin-3-yl]oxyquinazolin-4-amine

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20ClFN4O2/c1-27-16-9-15-13(8-17(16)28-11-4-3-7-24-10-11)19(23)26-20(25-15)12-5-2-6-14(21)18(12)22/h2,5-6,8-9,11,24H,3-4,7,10H2,1H3,(H2,23,25,26)/t11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HRCWYYNEMKUVKG-LLVKDONJSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
402.1258817

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20ClFN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)N=C(N=C2N)C3=C(C(=CC=C3)Cl)F)OC4CCCNC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)N=C(N=C2N)C3=C(C(=CC=C3)Cl)F)O[C@@H]4CCCNC4

> <PUBCHEM_CACTVS_TPSA>
82.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.1258817

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
14  15  8
14  16  8
15  17  8
16  19  8
17  18  8
17  20  8
18  19  8
22  24  8
22  25  8
24  26  8
25  27  8
26  28  8
27  28  8
9  3  5
6  18  8
6  21  8
7  20  8
7  21  8

$$$$