69837336
  -OEChem-05132406072D

 53 56  0     1  0  0  0  0  0999 V2000
   11.5078   -3.5272    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5272    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    9.7875   -2.5072    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    2.5619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8106   -0.5074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.0064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6592   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5425   -0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5194   -2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4027   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3911   -2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.1349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    3.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    3.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.5642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2701   -0.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    2.3601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    3.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    3.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5497    0.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9432   -0.7336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9245   -2.3535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 26  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 24  2  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
  9 46  1  0  0  0  0
 10 23  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  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 45  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69837336

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
615

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQBEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwYQQAAADB7hni639vbIFAKgAyZjZECCiCkxJ6AJ2CA+7piNLuLF+9uGPCru0BvK6Cew0BMOIEABAgICQABAgAIEBASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-chloro-2-fluoro-phenyl)-7-methoxy-6-[(1-methylsulfinyl-4-piperidyl)oxy]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylsulfinyl-4-piperidinyl)oxy]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-chloro-2-fluorophenyl)-7-methoxy-6-(1-methylsulfinylpiperidin-4-yl)oxyquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(1-methylsulfinylpiperidin-4-yl)oxyquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-chloranyl-2-fluoranyl-phenyl)-7-methoxy-6-(1-methylsulfinylpiperidin-4-yl)oxy-quinazolin-4-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22ClFN4O3S/c1-29-18-11-17-14(10-19(18)30-13-6-8-27(9-7-13)31(2)28)21(25-12-24-17)26-16-5-3-4-15(22)20(16)23/h3-5,10-13H,6-9H2,1-2H3,(H,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
COESXJISIWYOCJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
464.1085176

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22ClFN4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
464.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)N=CN=C2NC3=C(C(=CC=C3)Cl)F)OC4CCN(CC4)S(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)N=CN=C2NC3=C(C(=CC=C3)Cl)F)OC4CCN(CC4)S(=O)C

> <PUBCHEM_CACTVS_TPSA>
95.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.1085176

> <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  23  8
10  24  8
16  18  8
16  19  8
18  20  8
19  22  8
2  17  3
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

$$$$