
 CHEMBL223321

 66 71  0  0  0  0  0  0  0  0999 V2000
    2.7953    3.3483   -2.1338 C   0  0  0  0  0
    4.0689    2.7925   -1.7421 N   0  0  0  0  0
    4.3309    1.8938   -0.7557 C   0  0  0  0  0
    5.6862    1.6550   -0.7438 C   0  0  0  0  0
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    8.5140    2.1503   -1.3732 F   0  0  0  0  0
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    6.4573   -0.6311   -0.3149 N   0  0  0  0  0
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    7.2622   -2.2803   -2.0326 C   0  0  0  0  0
    7.8774   -3.1524   -1.0156 N   0  0  0  0  0
    7.8644   -4.5521   -1.4571 C   0  0  0  0  0
    8.5526   -5.4851   -0.4442 C   0  0  0  0  0
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    7.0826   -1.5036    0.7099 C   0  0  0  0  0
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   16.0075   -6.6303    1.0113 N   0  0  0  0  0
   14.6638   -6.6239    0.9178 N   0  0  0  0  0
   13.8382   -7.7267    1.0987 C   0  0  0  0  0
   12.5639   -7.5823    0.8936 N   0  0  0  0  0
   14.3921   -8.9284    1.4639 N   0  0  0  0  0
   17.6520   -4.7835    0.6727 C   0  0  0  0  0
   18.8224   -5.4813    0.9124 C   0  0  0  0  0
   19.8886   -4.5604    0.7638 C   0  0  0  0  0
   19.3079   -3.3562    0.4464 C   0  0  0  0  0
   17.9581   -3.4800    0.3857 O   0  0  0  0  0
    3.0742    1.2749    0.2136 Cl  0  0  0  0  0
    2.9407    4.0401   -2.9671 H   0  0  0  0  0
    2.3732    3.8855   -1.2807 H   0  0  0  0  0
    2.1394    2.5312   -2.4457 H   0  0  0  0  0
    5.9696    0.7945    1.1538 H   0  0  0  0  0
    7.4738    1.1308    0.3285 H   0  0  0  0  0
    8.2216   -0.4148   -1.4866 H   0  0  0  0  0
    6.7050   -0.2500   -2.3857 H   0  0  0  0  0
    7.8505   -2.3283   -2.9570 H   0  0  0  0  0
    6.2467   -2.6235   -2.2733 H   0  0  0  0  0
    8.3752   -4.6406   -2.4244 H   0  0  0  0  0
    6.8322   -4.8938   -1.6148 H   0  0  0  0  0
    8.3598   -6.5192   -0.7612 H   0  0  0  0  0
    8.4750   -5.8682    1.7091 H   0  0  0  0  0
    6.9089   -5.7117    0.9321 H   0  0  0  0  0
    8.8568   -3.4435    1.5492 H   0  0  0  0  0
    7.2961   -3.7477    2.2993 H   0  0  0  0  0
    6.1237   -3.3554    0.1546 H   0  0  0  0  0
    6.4932   -1.4484    1.6340 H   0  0  0  0  0
    8.0935   -1.1430    0.9472 H   0  0  0  0  0
   10.3380   -4.2768   -0.0628 H   0  0  0  0  0
   10.4528   -5.3351   -1.4735 H   0  0  0  0  0
   10.3240   -7.2259    0.2986 H   0  0  0  0  0
   13.8279   -9.7443    1.2607 H   0  0  0  0  0
   15.3898   -9.0284    1.2914 H   0  0  0  0  0
   18.8904   -6.5312    1.1613 H   0  0  0  0  0
   20.9468   -4.7499    0.8747 H   0  0  0  0  0
   19.6938   -2.3672    0.2415 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7 10  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
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 37 38  1  0  0  0
 37 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL223321

>  <PubChem CID>
44421281

>  <Formula>
C23H27ClF3N11O

>  <Molecular Weight>
565.990000

>  <IUPAC Name>
5-N-[[(7R,9aR)-2-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CN1C(=C(C(=N1)C(F)(F)F)CN2CCN3CC(CCC3C2)CNC4=NC5=NC(=NN5C(=N4)N)C6=CC=CO6)Cl

>  <Isomeric SMILES>
CN1C(=C(C(=N1)C(F)(F)F)CN2CCN3C[C@H](CC[C@@H]3C2)CNC4=NC5=NC(=NN5C(=N4)N)C6=CC=CO6)Cl

>  <InChI Std. ID>
InChI=1S/C23H27ClF3N11O/c1-35-18(24)15(17(33-35)23(25,26)27)12-36-6-7-37-10-13(4-5-14(37)11-36)9-29-21-31-20(28)38-22(32-21)30-19(34-38)16-3-2-8-39-16/h2-3,8,13-14H,4-7,9-12H2,1H3,(H3,28,29,30,31,32,34)/t13-,14-/m1/s1

>  <InChI Key>
ANYPNSMNRSQVDF-ZIAGYGMSSA-N

