
 CHEMBL2315928

 67 71  0  0  0  0  0  0  0  0999 V2000
    3.3714   -0.0566    1.5369 C   0  0  0  0  0
    2.3141    0.0222    0.5902 O   0  0  0  0  0
    2.4530    1.0835   -0.2811 C   0  0  0  0  0
    1.3145    1.4490   -0.9754 C   0  0  0  0  0
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    3.6600    1.6772   -0.4372 N   0  0  0  0  0
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    6.0116    3.4062   -0.2853 C   0  0  0  0  0
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    7.4786    1.4659   -1.1525 C   0  0  0  0  0
    6.5051    1.3703   -2.3481 C   0  0  0  0  0
    5.8750    2.7140   -2.7176 C   0  0  0  0  0
    8.6903    2.2483   -1.5020 N   0  0  0  0  0
    9.7319    2.1044   -0.4568 C   0  0  0  0  0
   10.7143    1.5220   -1.4859 C   0  0  0  0  0
    9.5336    1.5102   -2.4686 C   0  0  0  0  0
   11.8518    2.4011   -1.8563 N   0  0  0  0  0
   12.9549    2.5363   -1.0321 C   0  0  0  0  0
   13.0454    1.9660    0.0551 O   0  0  0  0  0
   14.0176    3.5175   -1.5465 C   0  0  0  0  0
   15.1906    3.5581   -0.6567 N   0  0  0  0  0
   16.1999    2.6054   -0.9263 C   0  0  0  0  0
   16.0659    1.7966   -1.9913 N   0  0  0  0  0
   17.0468    0.9116   -2.1968 C   0  0  0  0  0
   18.1518    0.7604   -1.4584 N   0  0  0  0  0
   18.2897    1.5812   -0.4176 C   0  0  0  0  0
   17.3363    2.5556   -0.0860 C   0  0  0  0  0
   17.5709    3.4070    1.0268 C   0  0  0  0  0
   18.7268    3.2874    1.8127 C   0  0  0  0  0
   19.6566    2.3017    1.4708 C   0  0  0  0  0
   19.4293    1.4712    0.3696 C   0  0  0  0  0
   18.9787    4.1888    2.9960 C   0  0  0  0  0
   19.0899    3.4949    4.1621 F   0  0  0  0  0
   20.1343    4.8986    2.8720 F   0  0  0  0  0
   17.9948    5.1086    3.2009 F   0  0  0  0  0
    4.8937    4.7473   -1.9122 O   0  0  0  0  0
    3.1473   -0.8823    2.2191 H   0  0  0  0  0
    3.4332    0.8615    2.1329 H   0  0  0  0  0
    4.3299   -0.2785    1.0541 H   0  0  0  0  0
    0.3772    0.9319   -0.8096 H   0  0  0  0  0
    0.5350    2.8246   -2.4346 H   0  0  0  0  0
    2.7267    3.9309   -2.7849 H   0  0  0  0  0
    5.4184    3.7218    0.5824 H   0  0  0  0  0
    6.7712    4.1890   -0.4105 H   0  0  0  0  0
    7.4049    2.2647    0.8860 H   0  0  0  0  0
    6.0012    1.3608    0.4119 H   0  0  0  0  0
    7.7647    0.4426   -0.8685 H   0  0  0  0  0
    7.0092    0.9600   -3.2310 H   0  0  0  0  0
    5.7138    0.6505   -2.1034 H   0  0  0  0  0
    6.6594    3.3957   -3.0734 H   0  0  0  0  0
    5.2059    2.5782   -3.5770 H   0  0  0  0  0
    9.5149    1.4083    0.3622 H   0  0  0  0  0
   10.0322    3.0594   -0.0124 H   0  0  0  0  0
   11.0685    0.5138   -1.2381 H   0  0  0  0  0
    9.6966    2.0550   -3.4050 H   0  0  0  0  0
    9.2108    0.4940   -2.7276 H   0  0  0  0  0
   11.7963    2.9748   -2.6899 H   0  0  0  0  0
   13.5594    4.5130   -1.5258 H   0  0  0  0  0
   14.2714    3.3044   -2.5906 H   0  0  0  0  0
   14.8753    3.3838    0.3015 H   0  0  0  0  0
   16.9372    0.2479   -3.0488 H   0  0  0  0  0
   16.8429    4.1816    1.2706 H   0  0  0  0  0
   20.5666    2.1763    2.0556 H   0  0  0  0  0
   20.1679    0.7139    0.1149 H   0  0  0  0  0
    4.4356    5.1597   -1.1595 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
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  6 44  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
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 20 21  2  0  0  0
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 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
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 26 63  1  0  0  0
 27 28  1  0  0  0
 28 33  1  0  0  0
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 30 64  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
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 34 35  1  0  0  0
 38 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2315928

>  <PubChem CID>
68004146

>  <Formula>
C26H29F3N6O3

>  <Molecular Weight>
530.552000

>  <IUPAC Name>
N-[1-[4-hydroxy-4-(6-methoxypyridin-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
COC1=CC=CC(=N1)C2(CCC(CC2)N3CC(C3)NC(=O)CNC4=NC=NC5=C4C=C(C=C5)C(F)(F)F)O

>  <Isomeric SMILES>
COC1=CC=CC(=N1)C2(CCC(CC2)N3CC(C3)NC(=O)CNC4=NC=NC5=C4C=C(C=C5)C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C26H29F3N6O3/c1-38-23-4-2-3-21(34-23)25(37)9-7-18(8-10-25)35-13-17(14-35)33-22(36)12-30-24-19-11-16(26(27,28)29)5-6-20(19)31-15-32-24/h2-6,11,15,17-18,37H,7-10,12-14H2,1H3,(H,33,36)(H,30,31,32)

>  <InChI Key>
ILLLEZNQARTKHO-UHFFFAOYSA-N

