
 CHEMBL3909912

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.0492   -2.8773    0.0191 C   0  0  0  0  0
    2.4285   -1.4752   -0.0308 C   0  0  0  0  0
    1.0326   -1.5081   -0.3654 O   0  0  0  0  0
    0.2647   -2.3575    0.5205 C   0  0  0  0  0
    0.9035   -3.7754    0.5384 C   0  0  0  0  0
    2.3276   -3.7760    0.9389 N   0  0  0  0  0
    0.0183   -1.6944    1.8749 C   0  0  0  0  0
   -0.2848   -2.4293    3.0302 C   0  0  0  0  0
   -0.5135   -1.7876    4.2562 C   0  0  0  0  0
   -0.4382   -0.3965    4.3601 C   0  0  0  0  0
   -0.1866    0.3454    3.2088 C   0  0  0  0  0
    0.0184   -0.2946    1.9816 C   0  0  0  0  0
   -0.6340    0.1786    5.6274 N   0  0  0  0  0
   -0.4125    1.4906    6.0009 C   0  0  0  0  0
    0.0288    2.3879    5.2916 O   0  0  0  0  0
   -0.7427    1.7372    7.4164 C   0  0  0  0  0
   -1.2781    0.7899    8.2123 N   0  0  0  0  0
   -1.4754    1.4084    9.4105 N   0  0  0  0  0
   -1.0204    2.7072    9.3864 C   0  0  0  0  0
   -0.5508    2.9471    8.1200 C   0  0  0  0  0
   -2.0838    0.7188   10.4994 C   0  0  0  0  0
   -2.3226    1.3625   11.7226 C   0  0  0  0  0
   -2.9159    0.6639   12.7806 C   0  0  0  0  0
   -3.2751   -0.6787   12.6283 C   0  0  0  0  0
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   -3.8714   -1.3911   13.7192 C   0  0  0  0  0
   -4.3515   -1.9654   14.6076 N   0  0  0  0  0
    3.0420   -3.3203   -0.9840 H   0  0  0  0  0
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    2.9315   -0.8787   -0.7990 H   0  0  0  0  0
    2.5691   -0.9549    0.9230 H   0  0  0  0  0
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    0.3503   -4.4606    1.1872 H   0  0  0  0  0
    0.8417   -4.2008   -0.4721 H   0  0  0  0  0
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    0.1949    0.3220    1.1011 H   0  0  0  0  0
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   -2.0655    2.4045   11.8899 H   0  0  0  0  0
   -3.0952    1.1772   13.7244 H   0  0  0  0  0
   -3.3213   -2.3657   11.2737 H   0  0  0  0  0
   -2.2868   -1.1521    9.4090 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
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 14 16  1  0  0  0
 14 15  2  0  0  0
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 27 28  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3909912

>  <PubChem CID>
134132794

>  <Formula>
C21H19N5O2

>  <Molecular Weight>
373.416000

>  <IUPAC Name>
1-(4-cyanophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1COC(CN1)C2=CC=C(C=C2)NC(=O)C3=NN(C=C3)C4=CC=C(C=C4)C#N

>  <Isomeric SMILES>
C1CO[C@@H](CN1)C2=CC=C(C=C2)NC(=O)C3=NN(C=C3)C4=CC=C(C=C4)C#N

>  <InChI Std. ID>
InChI=1S/C21H19N5O2/c22-13-15-1-7-18(8-2-15)26-11-9-19(25-26)21(27)24-17-5-3-16(4-6-17)20-14-23-10-12-28-20/h1-9,11,20,23H,10,12,14H2,(H,24,27)/t20-/m0/s1

>  <InChI Key>
AQQSPVUKZPSXRJ-FQEVSTJZSA-N

