
 CHEMBL488018

 63 67  0  0  0  0  0  0  0  0999 V2000
    3.4895   -1.4361    0.7598 C   0  0  0  0  0
    2.8930   -0.2165    1.1783 O   0  0  0  0  0
    3.5236    0.9488    0.8368 C   0  0  0  0  0
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    2.6644    2.0532    0.8334 C   0  0  0  0  0
    2.3402    4.5136    0.4292 C   0  0  0  0  0
    2.8837    5.7271    0.2156 N   0  0  0  0  0
    4.2061    5.8241    0.0343 C   0  0  0  0  0
    5.0046    4.7479    0.0266 N   0  0  0  0  0
    4.7949    7.0843   -0.0954 N   0  0  0  0  0
    3.8724    8.1712   -0.4254 C   0  0  0  0  0
    4.5779    9.5154   -0.2378 C   0  0  0  0  0
    5.8811    9.6177   -1.0555 C   0  0  0  0  0
    6.7684    8.4236   -0.6543 C   0  0  0  0  0
    6.0562    7.0847   -0.8410 C   0  0  0  0  0
    5.6537    9.6846   -2.5157 N   0  0  0  0  0
    4.7990   10.8028   -2.9296 C   0  0  0  0  0
    5.0356   10.8623   -4.4257 C   0  0  0  0  0
    6.5204   10.5863   -4.5597 C   0  0  0  0  0
    6.8976    9.8300   -3.2902 C   0  0  0  0  0
    0.9229    4.3816    0.5329 N   0  0  0  0  0
   -0.0373    5.4192    0.5347 C   0  0  0  0  0
   -1.2797    5.2012   -0.0800 C   0  0  0  0  0
   -2.2549    6.1954   -0.0708 C   0  0  0  0  0
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   -0.8154    7.6279    1.2186 C   0  0  0  0  0
    0.1695    6.6344    1.2058 C   0  0  0  0  0
   -2.9643    8.3569    0.5776 F   0  0  0  0  0
   -3.4233    5.9719   -0.6890 F   0  0  0  0  0
    5.7393    0.0856    0.5747 O   0  0  0  0  0
    6.7257    0.0705   -0.4556 C   0  0  0  0  0
    2.7430   -2.2267    0.8861 H   0  0  0  0  0
    4.3426   -1.6966    1.3924 H   0  0  0  0  0
    3.7606   -1.4093   -0.3011 H   0  0  0  0  0
    6.3839    2.6351    0.0949 H   0  0  0  0  0
    1.6201    1.8931    1.0949 H   0  0  0  0  0
    3.0032    8.1727    0.2437 H   0  0  0  0  0
    3.5041    8.0680   -1.4538 H   0  0  0  0  0
    3.8899   10.3352   -0.4704 H   0  0  0  0  0
    4.8287    9.6344    0.8257 H   0  0  0  0  0
    6.3954   10.5370   -0.7422 H   0  0  0  0  0
    7.7148    8.4191   -1.2060 H   0  0  0  0  0
    7.0421    8.5332    0.4043 H   0  0  0  0  0
    5.8714    6.8901   -1.9053 H   0  0  0  0  0
    6.7430    6.3107   -0.4767 H   0  0  0  0  0
    5.1068   11.7447   -2.4585 H   0  0  0  0  0
    3.7413   10.6228   -2.7162 H   0  0  0  0  0
    4.4623   10.0782   -4.9357 H   0  0  0  0  0
    4.7519   11.8266   -4.8573 H   0  0  0  0  0
    6.7404   10.0143   -5.4666 H   0  0  0  0  0
    7.0761   11.5301   -4.6112 H   0  0  0  0  0
    7.3127    8.8471   -3.5367 H   0  0  0  0  0
    7.6627   10.4002   -2.7487 H   0  0  0  0  0
    0.6361    3.6202   -0.0752 H   0  0  0  0  0
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   -0.6451    8.5682    1.7328 H   0  0  0  0  0
    1.1049    6.8150    1.7314 H   0  0  0  0  0
    7.1559   -0.9351   -0.4879 H   0  0  0  0  0
    7.5376    0.7695   -0.2338 H   0  0  0  0  0
    6.2853    0.2787   -1.4372 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  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 33  1  0  0  0
  5  6  2  0  0  0
  5 38  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 39  1  0  0  0
  9 10  2  0  0  0
  9 24  1  0  0  0
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 26 27  1  0  0  0
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 27 32  1  0  0  0
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 29 30  2  0  0  0
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 34 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL488018

>  <PubChem CID>
44562155

>  <Formula>
C25H29F2N5O2

>  <Molecular Weight>
469.537000

>  <IUPAC Name>
N-(3,4-difluorophenyl)-6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C25H29F2N5O2/c1-33-22-14-18-21(15-23(22)34-2)29-25(30-24(18)28-16-5-6-19(26)20(27)13-16)32-11-7-17(8-12-32)31-9-3-4-10-31/h5-6,13-15,17H,3-4,7-12H2,1-2H3,(H,28,29,30)

>  <InChI Key>
SDLZTFYVGPVSQZ-UHFFFAOYSA-N

