69920190
  -OEChem-05122416452D

 54 57  0     1  0  0  0  0  0999 V2000
   12.9844    1.6396    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.2524   -1.3604    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242    0.1637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242   -1.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    2.6737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6543    0.1396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5203   -1.3604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6543   -2.8604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639    1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    2.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280    1.1637    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4037    3.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    1.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882   -0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882   -1.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8943    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7883   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7883   -1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8943   -1.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6543   -1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5203   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3863    0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2524   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3863    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1184    0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2524    1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1184    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    2.5570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    3.2489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956    0.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    0.6939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6638    0.8517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    3.6438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    3.6469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    1.7838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176    1.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3039    1.1223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5341    1.9683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880    2.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9015    0.7942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9015   -2.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.8869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304   -3.5045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480   -2.8822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1912   -3.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1174   -3.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8494    1.4496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6553   -0.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2524    2.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  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 41  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  2  0  0  0  0
  7 22  2  0  0  0  0
  7 23  1  0  0  0  0
  8 22  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  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 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 46  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69920190

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAEAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwBQAAABrRzhnw4z9vbIFACgAyZiZACCiCkhIqQJmKA+7LiNLqLE+duGPCru0BvK6jew0BMOIkABAgACQABEgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-bromo-2-fluoro-phenyl)-6-methoxy-7-[1-(4-piperidyl)ethoxy]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-bromo-2-fluorophenyl)-6-methoxy-7-[1-(4-piperidinyl)ethoxy]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-bromo-2-fluorophenyl)-6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-(4-bromo-2-fluorophenyl)-6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-bromanyl-2-fluoranyl-phenyl)-6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24BrFN4O2/c1-12(13-5-7-26-8-6-13)30-20-11-18-16(10-19(20)29-2)21(25)28-22(27-18)15-4-3-14(23)9-17(15)24/h3-4,9-13,26H,5-8H2,1-2H3,(H2,25,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
AFWHQWMPBIDEHS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
474.10667

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24BrFN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
475.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CCNCC1)OC2=C(C=C3C(=C2)N=C(N=C3N)C4=C(C=C(C=C4)Br)F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1CCNCC1)OC2=C(C=C3C(=C2)N=C(N=C3N)C4=C(C=C(C=C4)Br)F)OC

> <PUBCHEM_CACTVS_TPSA>
82.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.10667

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
12  15  3
16  17  8
16  18  8
17  21  8
18  19  8
19  20  8
20  21  8
20  22  8
24  26  8
24  27  8
26  28  8
27  29  8
28  30  8
29  30  8
6  19  8
6  23  8
7  22  8
7  23  8

$$$$