69532515
  -OEChem-04252406152D

 62 66  0     0  0  0  0  0  0999 V2000
   10.6418   -3.9874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3853   -3.0075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446   -0.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.5462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8047   -1.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932   -2.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6765   -0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6534   -2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5367   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5251   -2.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365    4.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    4.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    4.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    3.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    2.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.9593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.9581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.9581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041   -1.2714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    1.8999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527   -2.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6837   -0.3677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0772   -1.1938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 34  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 25  1  0  0  0  0
  7 28  2  0  0  0  0
  8 27  1  0  0  0  0
  8 29  1  0  0  0  0
  8 58  1  0  0  0  0
  9 27  2  0  0  0  0
  9 28  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 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 20  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 24  1  0  0  0  0
 19 23  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
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 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 26  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 60  1  0  0  0  0
 31 33  2  0  0  0  0
 31 61  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69532515

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
627

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAGAAAAAAAAAA8eIEAAAAAAACx9AAAHwIQAAAADQ7hni419vfIFACgAyZjZACCiCkxJ6AJ2CA+7piPLuLF+9uHPCru0Bva6Cew0BMOIEABAgICQABAgAIEBASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-chloro-4-fluoro-phenyl)-7-(cyclopropylmethoxy)-6-(3-morpholinopropoxy)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-chloro-4-fluorophenyl)-7-(cyclopropylmethoxy)-6-[3-(4-morpholinyl)propoxy]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-chloro-4-fluorophenyl)-7-(cyclopropylmethoxy)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(3-chloro-4-fluorophenyl)-7-(cyclopropylmethoxy)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-chloranyl-4-fluoranyl-phenyl)-7-(cyclopropylmethoxy)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-chloro-4-fluoro-phenyl)-[7-(cyclopropylmethoxy)-6-(3-morpholinopropoxy)quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H28ClFN4O3/c26-20-12-18(4-5-21(20)27)30-25-19-13-23(33-9-1-6-31-7-10-32-11-8-31)24(34-15-17-2-3-17)14-22(19)28-16-29-25/h4-5,12-14,16-17H,1-3,6-11,15H2,(H,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
KESPEGXESCRZSV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
486.1833966

> <PUBCHEM_MOLECULAR_FORMULA>
C25H28ClFN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
487.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1COC2=C(C=C3C(=C2)N=CN=C3NC4=CC(=C(C=C4)F)Cl)OCCCN5CCOCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1COC2=C(C=C3C(=C2)N=CN=C3NC4=CC(=C(C=C4)F)Cl)OCCCN5CCOCC5

> <PUBCHEM_CACTVS_TPSA>
68.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.1833966

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
14  18  8
14  22  8
18  24  8
22  25  8
24  26  8
25  26  8
26  27  8
29  30  8
29  31  8
30  32  8
31  33  8
32  34  8
33  34  8
7  25  8
7  28  8
9  27  8
9  28  8

$$$$