68723970
  -OEChem-06191311252D

 54 57  0     0  0  0  0  0  0999 V2000
    2.5000    4.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -4.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942    0.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942    2.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2241    0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2241    2.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301    2.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9904   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9904    3.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    2.9247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    2.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    4.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    4.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    3.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    4.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2169    0.1624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2169    3.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3704   -0.2048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9880   -0.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104   -0.2095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104    3.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9880    4.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3704    3.8387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 31  1  0  0  0  0
  4 22  1  0  0  0  0
  4 29  1  0  0  0  0
  5 23  1  0  0  0  0
  5 30  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 15  2  0  0  0  0
  8 17  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 31  2  0  0  0  0
 27 47  1  0  0  0  0
 28 31  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68723970

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
569

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwAQAAAADAzBnh4z9vfIFACgAyZiZACCiCkhIqAJmKA+7JiNLqLE+duENCpuwBvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4,4-difluoro-1-piperidyl)-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4,4-difluoro-1-piperidinyl)-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME>
2-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-6,7-dimethoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4,4-bis(fluoranyl)piperidin-1-yl]-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(4,4-difluoropiperidino)-6,7-dimethoxy-quinazolin-4-yl]-(4-fluorobenzyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23F3N4O2/c1-30-18-11-16-17(12-19(18)31-2)27-21(29-9-7-22(24,25)8-10-29)28-20(16)26-13-14-3-5-15(23)6-4-14/h3-6,11-12H,7-10,13H2,1-2H3,(H,26,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
MTLILJLXBMHTQA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
432.177311

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23F3N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
432.43883

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)(F)F)NCC4=CC=C(C=C4)F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)(F)F)NCC4=CC=C(C=C4)F)OC

> <PUBCHEM_CACTVS_TPSA>
59.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.177311

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  18  8
17  18  8
17  20  8
18  19  8
19  22  8
20  23  8
22  23  8
24  25  8
24  26  8
25  27  8
26  28  8
27  31  8
28  31  8
7  15  8
7  16  8
8  15  8
8  17  8

$$$$