
 CHEMBL2086686

 54 56  0  0  0  0  0  0  0  0999 V2000
    1.1285   -0.5280    0.0678 C   0  0  0  0  0
    2.6189   -0.1900   -0.0610 C   0  0  0  0  0
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    3.9891    1.7710   -0.4439 C   0  0  0  0  0
    4.5094    2.6481   -1.3191 N   0  0  0  0  0
    5.6862    3.2371   -1.0050 C   0  0  0  0  0
    6.3924    2.9852    0.1458 C   0  0  0  0  0
    5.7732    2.0970    0.9897 C   0  0  0  0  0
    4.6012    1.4864    0.7168 N   0  0  0  0  0
    7.5738    3.6302    0.3409 O   0  0  0  0  0
    8.4693    2.9905    1.2580 C   0  0  0  0  0
    9.7420    3.7956    1.4128 C   0  0  0  0  0
   10.9788    3.1786    1.6699 C   0  0  0  0  0
   12.0875    3.9863    1.8937 C   0  0  0  0  0
   12.0528    5.3386    1.8880 N   0  0  0  0  0
   10.8570    5.9145    1.6483 C   0  0  0  0  0
    9.6932    5.1982    1.4142 C   0  0  0  0  0
   11.1363    1.7585    1.7289 C   0  0  0  0  0
   11.2318    0.6030    1.7761 N   0  0  0  0  0
    2.2695   -2.2247   -2.8396 C   0  0  0  0  0
    1.5990   -2.0093   -3.8388 O   0  0  0  0  0
    2.3234   -3.4200   -2.2027 O   0  0  0  0  0
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    1.9837   -5.7343   -1.8679 C   0  0  0  0  0
    0.0742   -4.2821   -2.3711 C   0  0  0  0  0
   -1.0446   -4.1205   -2.0936 N   0  0  0  0  0
    0.5957    0.2796    0.5821 H   0  0  0  0  0
    0.9944   -1.4451    0.6513 H   0  0  0  0  0
    0.6422   -0.6797   -0.9000 H   0  0  0  0  0
    2.9854   -0.1525    0.9726 H   0  0  0  0  0
    3.1915   -2.2774   -0.3716 H   0  0  0  0  0
    4.4832   -1.1264   -0.7264 H   0  0  0  0  0
    4.3466    0.2397   -2.8793 H   0  0  0  0  0
    2.9839   -0.0414   -3.9644 H   0  0  0  0  0
    2.6135    2.0801   -2.6692 H   0  0  0  0  0
    1.3943    0.8922   -2.3083 H   0  0  0  0  0
    6.0604    3.9343   -1.7491 H   0  0  0  0  0
    6.1793    1.8226    1.9562 H   0  0  0  0  0
    8.6898    1.9890    0.8716 H   0  0  0  0  0
    8.0195    2.9190    2.2550 H   0  0  0  0  0
   13.0677    3.5619    2.1018 H   0  0  0  0  0
   10.8539    7.0014    1.6588 H   0  0  0  0  0
    8.7619    5.7317    1.2451 H   0  0  0  0  0
    1.2383   -4.1016   -4.8232 H   0  0  0  0  0
    1.2752   -5.8061   -4.4321 H   0  0  0  0  0
    2.7791   -4.8540   -4.4153 H   0  0  0  0  0
    1.8780   -5.5598   -0.7904 H   0  0  0  0  0
    3.0491   -5.9225   -2.0490 H   0  0  0  0  0
    1.4255   -6.6432   -2.1202 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2086686

>  <PubChem CID>
51030529

>  <Formula>
C21H23N7O3

>  <Molecular Weight>
421.461000

>  <IUPAC Name>
2-cyanopropan-2-yl (3R)-4-[5-[(3-cyanopyridin-4-yl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=NC=C3)C#N)C(=O)OC(C)(C)C#N

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=NC=C3)C#N)C(=O)OC(C)(C)C#N

>  <InChI Std. ID>
InChI=1S/C21H23N7O3/c1-15-12-27(20(29)31-21(2,3)14-23)6-7-28(15)19-25-10-18(11-26-19)30-13-16-4-5-24-9-17(16)8-22/h4-5,9-11,15H,6-7,12-13H2,1-3H3/t15-/m1/s1

>  <InChI Key>
AXCPODYQWVLWMM-OAHLLOKOSA-N

