68919703
  -OEChem-05052406182D

 57 60  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
   13.2513   -2.5473    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
    6.3301    2.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0272    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
    9.8222    2.5619    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
    3.7320    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    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  3  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
    5.4641    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4728    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
    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
    4.3426    1.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.1349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.2172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -0.4728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -0.4728    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
   10.1187   -2.3211    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
  1 29  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 19  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 23  1  0  0  0  0
  6 25  1  0  0  0  0
  6 50  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  2  0  0  0  0
  8 23  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  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
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 48  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 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
 27 55  1  0  0  0  0
 28 30  2  0  0  0  0
 28 56  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68919703

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
556

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIQAAAADC7hni439vfIFACgAyZjZACCiCkxJ6AJ2CA+7piPLuLF+9uHPCru0Bva6Cew0BMOIEABAgICQABAgAIEBASAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-chloro-4-fluorophenyl)-7-methoxy-6-(2-piperidin-1-ylpropoxy)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(2-piperidin-1-ylpropoxy)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-chloranyl-4-fluoranyl-phenyl)-7-methoxy-6-(2-piperidin-1-ylpropoxy)quinazolin-4-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26ClFN4O2/c1-15(29-8-4-3-5-9-29)13-31-22-11-17-20(12-21(22)30-2)26-14-27-23(17)28-16-6-7-19(25)18(24)10-16/h6-7,10-12,14-15H,3-5,8-9,13H2,1-2H3,(H,26,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
UGRJQXMSXGSELQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
444.1728319

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26ClFN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
444.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC)N4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC)N4CCCCC4

> <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>
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>
13  16  3
17  18  8
17  19  8
18  20  8
19  22  8
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
7  21  8
7  24  8
8  23  8
8  24  8

$$$$