70880600
  -OEChem-04182410202D

 56 59  0     0  0  0  0  0  0999 V2000
   12.9108   -3.5272    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.1904   -2.5072    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2251    2.5619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2135   -0.5074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    1.0064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2251    0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0737   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0622   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455   -0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9224   -2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8057   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7941   -2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.2172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -1.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.4195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6731   -0.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6669    2.3601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531    3.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131    3.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9526    0.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3461   -0.7336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3274   -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 27  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 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  2  0  0  0  0
  8 23  1  0  0  0  0
  8 26  1  0  0  0  0
  8 49  1  0  0  0  0
  9 23  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 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
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  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 47  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 48  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70880600

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
556

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIQAAAADQ7hni439vfIFACgAyZjZACCiCkxJ6AJ2KA+7piNLuLF+9uGPCru0BvK6Cew0BMOIEABAgICQABAgAIEBASAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[[1-(aminomethyl)piperidin-4-yl]methoxy]-<I>N</I>-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
6-[[1-(aminomethyl)piperidin-4-yl]methoxy]-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25ClFN5O2/c1-30-19-10-18-15(9-20(19)31-11-14-5-7-29(12-25)8-6-14)22(27-13-26-18)28-17-4-2-3-16(23)21(17)24/h2-4,9-10,13-14H,5-8,11-12,25H2,1H3,(H,26,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
ALFWKOVQQKOBAO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
445.1680809

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25ClFN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
445.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)N=CN=C2NC3=C(C(=CC=C3)Cl)F)OCC4CCN(CC4)CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)N=CN=C2NC3=C(C(=CC=C3)Cl)F)OCC4CCN(CC4)CN

> <PUBCHEM_CACTVS_TPSA>
85.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.1680809

> <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>
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
20  23  8
21  22  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
7  22  8
7  24  8
9  23  8
9  24  8

$$$$