
 CHEMBL487835

 63 67  0  0  0  0  0  0  0  0999 V2000
    1.8471   -0.6687   -0.7861 C   0  0  0  0  0
    2.9824   -0.4139    0.0296 O   0  0  0  0  0
    3.4043    0.8897    0.1085 C   0  0  0  0  0
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    2.5808    1.9918   -0.1202 C   0  0  0  0  0
    2.3392    4.4994   -0.1587 C   0  0  0  0  0
    2.9003    5.7193   -0.1131 N   0  0  0  0  0
    4.1997    5.8110    0.2006 C   0  0  0  0  0
    4.9532    4.7322    0.4551 N   0  0  0  0  0
    4.8207    7.0657    0.2334 N   0  0  0  0  0
    5.7058    7.2165    1.3924 C   0  0  0  0  0
    6.5280    8.4966    1.2589 C   0  0  0  0  0
    5.6553    9.7481    1.0401 C   0  0  0  0  0
    4.7583    9.4759   -0.1839 C   0  0  0  0  0
    3.9294    8.2005   -0.0141 C   0  0  0  0  0
    4.8520   10.1491    2.2157 N   0  0  0  0  0
    5.6092   10.2568    3.4653 C   0  0  0  0  0
    4.6599   11.0318    4.3588 C   0  0  0  0  0
    4.0770   12.0721    3.4231 C   0  0  0  0  0
    4.1895   11.4539    2.0337 C   0  0  0  0  0
    0.9550    4.5114   -0.4387 N   0  0  0  0  0
   -0.0883    3.8968    0.2947 C   0  0  0  0  0
   -1.3495    3.7961   -0.3138 C   0  0  0  0  0
   -2.4198    3.1947    0.3518 C   0  0  0  0  0
   -2.2348    2.7051    1.6375 C   0  0  0  0  0
   -1.0053    2.8192    2.2733 C   0  0  0  0  0
    0.0636    3.4253    1.6069 C   0  0  0  0  0
   -3.2570    2.1189    2.2746 F   0  0  0  0  0
    5.4891   -0.0261    0.7005 O   0  0  0  0  0
    6.8572    0.1479    1.0410 C   0  0  0  0  0
    1.7541   -1.7538   -0.8958 H   0  0  0  0  0
    1.9712   -0.2412   -1.7868 H   0  0  0  0  0
    0.9310   -0.3048   -0.3115 H   0  0  0  0  0
    6.2562    2.6087    0.8361 H   0  0  0  0  0
    1.5438    1.8497   -0.4033 H   0  0  0  0  0
    6.4186    6.3860    1.4669 H   0  0  0  0  0
    5.1202    7.2341    2.3206 H   0  0  0  0  0
    7.1843    8.6112    2.1288 H   0  0  0  0  0
    7.2000    8.3917    0.3954 H   0  0  0  0  0
    6.3382   10.5720    0.7897 H   0  0  0  0  0
    4.0959   10.3231   -0.3943 H   0  0  0  0  0
    5.3991    9.3693   -1.0698 H   0  0  0  0  0
    3.2070    8.3177    0.8039 H   0  0  0  0  0
    3.3650    8.0538   -0.9443 H   0  0  0  0  0
    6.5436   10.8150    3.3282 H   0  0  0  0  0
    5.8337    9.2787    3.9019 H   0  0  0  0  0
    3.8629   10.3771    4.7334 H   0  0  0  0  0
    5.1641   11.4816    5.2188 H   0  0  0  0  0
    3.0449   12.3216    3.6886 H   0  0  0  0  0
    4.6717   12.9920    3.4710 H   0  0  0  0  0
    3.1972   11.3182    1.5909 H   0  0  0  0  0
    4.7619   12.1307    1.3876 H   0  0  0  0  0
    0.7298    5.4981   -0.5708 H   0  0  0  0  0
   -1.4953    4.1699   -1.3250 H   0  0  0  0  0
   -3.3893    3.1025   -0.1257 H   0  0  0  0  0
   -0.8843    2.4389    3.2825 H   0  0  0  0  0
    1.0124    3.5208    2.1287 H   0  0  0  0  0
    7.2918   -0.8446    1.1951 H   0  0  0  0  0
    6.9651    0.7058    1.9772 H   0  0  0  0  0
    7.4072    0.6297    0.2259 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
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 26 27  1  0  0  0
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 29 30  2  0  0  0
 29 59  1  0  0  0
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 32 33  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL487835

>  <PubChem CID>
44562189

>  <Formula>
C25H30FN5O2

>  <Molecular Weight>
451.546000

>  <IUPAC Name>
N-(4-fluorophenyl)-6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)N4CCCC4)NC5=CC=C(C=C5)F)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)N4CCCC4)NC5=CC=C(C=C5)F)OC

>  <InChI Std. ID>
InChI=1S/C25H30FN5O2/c1-32-22-15-20-21(16-23(22)33-2)28-25(29-24(20)27-18-7-5-17(26)6-8-18)31-13-9-19(10-14-31)30-11-3-4-12-30/h5-8,15-16,19H,3-4,9-14H2,1-2H3,(H,27,28,29)

>  <InChI Key>
CMIJJLIIEAXIKA-UHFFFAOYSA-N

