70104219
  -OEChem-04262408512D

 56 58  0     1  0  0  0  0  0999 V2000
   10.1299    0.5999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5649   11.1620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    0.6400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    5.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    3.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    8.1744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007    5.7091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6891    2.6398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6067    4.1536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    7.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    6.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    8.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    6.6744    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6106    7.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    8.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    7.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    5.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    4.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    5.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    5.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    4.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007    3.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6067    5.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    2.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493    2.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5377    1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4210    2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2812    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2697    1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    6.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    6.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    6.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    8.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    8.7571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    6.3644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    6.5918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    9.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    9.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    8.4844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    6.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    7.4844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647    7.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    6.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    3.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1486    2.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1425    5.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    2.6745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    2.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287    2.6745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    3.2398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8217    2.4136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5649   11.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 56  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 25  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 42  1  0  0  0  0
  7 20  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 48  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 13  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 47  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  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 53  1  0  0  0  0
 29 31  2  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70104219

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
541

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAGAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIQAAAADR7hni439vbIFACgAyZjZACCiCkxJ6AJ2KA+7piNLuLF+9uGPCru0BvK6Cew0BMOIEBBAgACQABAgIIEAASAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[1-(4-piperidinyl)ethoxy]-4-quinazolinamine;hydrochloride

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

> <PUBCHEM_IUPAC_NAME>
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-chloranyl-2-fluoranyl-phenyl)-6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-amine;hydrochloride

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24ClFN4O2.ClH/c1-13(14-5-7-25-8-6-14)30-21-11-19-16(10-20(21)29-2)22(27-12-26-19)28-18-4-3-15(23)9-17(18)24;/h3-4,9-14,25H,5-8H2,1-2H3,(H,26,27,28);1H

> <PUBCHEM_IUPAC_INCHIKEY>
JFZFQXOJBRFLFQ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
466.1338596

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25Cl2FN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
467.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CCNCC1)OC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Cl)F)OC.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1CCNCC1)OC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Cl)F)OC.Cl

> <PUBCHEM_CACTVS_TPSA>
68.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.1338596

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  16  3
17  18  8
17  19  8
18  22  8
19  20  8
20  21  8
21  22  8
21  23  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
7  20  8
7  24  8
9  23  8
9  24  8

$$$$