56460684
  -OEChem-05211301342D

 53 56  0     0  0  0  0  0  0999 V2000
    2.8660    2.9050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    0.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583   -1.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882   -1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4545    1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    1.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810   -2.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0745    1.4315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4521    2.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8345    1.4268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -1.6606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8644   -0.8146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0183   -0.5844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 27  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
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  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  2  0  0  0  0
  9 21  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 12  1  0  0  0  0
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 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 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 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 24  2  0  0  0  0
 19 25  1  0  0  0  0
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 20 23  2  0  0  0  0
 22 26  1  0  0  0  0
 22 41  1  0  0  0  0
 23 27  1  0  0  0  0
 23 42  1  0  0  0  0
 24 28  1  0  0  0  0
 24 43  1  0  0  0  0
 25 28  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 28 45  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56460684

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
556

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIQAAAADA7Bni4z9vdIFACgAyZiZACCiCkhJ6AJmCA+7piNbqLF+9uUNCpuwBvK6Cew0BMOIEABAgADQABAgAIEAAaAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[(2-chloro-6-fluoro-phenyl)methyl]piperazin-1-yl]-6,7-dimethoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(2-chloro-6-fluorophenyl)methyl]-1-piperazinyl]-6,7-dimethoxy-4-quinazolinamine

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]piperazin-1-yl]-6,7-dimethoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[4-(2-chloro-6-fluoro-benzyl)piperazino]-6,7-dimethoxy-quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23ClFN5O2/c1-29-18-10-13-17(11-19(18)30-2)25-21(26-20(13)24)28-8-6-27(7-9-28)12-14-15(22)4-3-5-16(14)23/h3-5,10-11H,6-9,12H2,1-2H3,(H2,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
GIFSFXOHOYGCCY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
431.152431

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23ClFN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
431.891023

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC4=C(C=CC=C4Cl)F)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC4=C(C=CC=C4Cl)F)N)OC

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.152431

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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
16  19  8
17  20  8
17  22  8
18  24  8
19  25  8
20  21  8
20  23  8
22  26  8
23  27  8
24  28  8
25  28  8
26  27  8
7  15  8
7  17  8
8  15  8
8  21  8

$$$$