
 Pyr3TRH

 49 51  0  0  0  0  0  0  0  0999 V2000
   -0.6987   -0.6516   -1.5011 C   0  0  0  0  0
   -0.9924    0.7670   -1.0256 C   0  0  0  0  0
    0.3443    1.4818   -1.2466 C   0  0  0  0  0
    1.3479    0.4224   -1.0515 N   0  0  0  0  0
    0.7123   -0.8862   -0.9862 C   0  0  0  0  0
    2.6378    0.7175   -0.6733 C   0  0  0  0  0
    3.0710    1.8757   -0.7348 O   0  0  0  0  0
    3.5723   -0.4415   -0.2739 C   0  0  0  0  0
    4.2993   -0.9400   -1.5326 C   0  0  0  0  0
    5.2165   -2.0830   -1.2526 C   0  0  0  0  0
    5.0052   -3.4437   -1.1894 C   0  0  0  0  0
    6.1669   -4.1049   -0.8924 N   0  0  0  0  0
    7.0812   -3.1734   -0.7741 C   0  0  0  0  0
    6.5571   -1.9307   -0.9871 N   0  0  0  0  0
    4.5152    0.0908    0.7183 N   0  0  0  0  0
    4.1653    0.0979    2.0535 C   0  0  0  0  0
    3.1072   -0.3578    2.4703 O   0  0  0  0  0
    5.2237    0.7232    2.9452 C   0  0  0  0  0
    4.8458    0.6822    4.4283 C   0  0  0  0  0
    6.1631    0.7898    5.1810 C   0  0  0  0  0
    7.1127    0.1128    4.2343 C   0  0  0  0  0
    8.2508   -0.2260    4.5328 O   0  0  0  0  0
    6.5313   -0.0655    2.8603 C   0  0  0  0  0
    0.4037    2.1542   -2.6372 C   0  0  0  0  0
   -0.5763    2.6097   -3.2206 O   0  0  0  0  0
    1.6534    2.3835   -3.1411 N   0  0  0  0  0
   -1.4132   -1.3870   -1.1222 H   0  0  0  0  0
   -0.7141   -0.6884   -2.5972 H   0  0  0  0  0
   -1.2292    0.7473    0.0458 H   0  0  0  0  0
   -1.8413    1.2134   -1.5504 H   0  0  0  0  0
    0.4926    2.2726   -0.5015 H   0  0  0  0  0
    1.2648   -1.6161   -1.5835 H   0  0  0  0  0
    0.6997   -1.2108    0.0599 H   0  0  0  0  0
    3.0056   -1.2531    0.1924 H   0  0  0  0  0
    4.8693   -0.1196   -1.9885 H   0  0  0  0  0
    3.5671   -1.2530   -2.2871 H   0  0  0  0  0
    4.0810   -3.9852   -1.3402 H   0  0  0  0  0
    8.1258   -3.3327   -0.5401 H   0  0  0  0  0
    7.0723   -1.0627   -0.9504 H   0  0  0  0  0
    5.0846    0.8685    0.4057 H   0  0  0  0  0
    5.3824    1.7643    2.6359 H   0  0  0  0  0
    4.3517   -0.2627    4.6870 H   0  0  0  0  0
    4.1592    1.4917    4.6975 H   0  0  0  0  0
    6.4696    1.8319    5.3071 H   0  0  0  0  0
    6.1260    0.2753    6.1436 H   0  0  0  0  0
    7.2017    0.3536    2.1052 H   0  0  0  0  0
    6.3704   -1.1321    2.6742 H   0  0  0  0  0
    2.4367    2.4050   -2.4924 H   0  0  0  0  0
    1.7038    2.9787   -3.9566 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 15  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
Pyr3TRH

>  <PubChem CID>
10089973

>  <Formula>
C17H23N5O4

>  <Molecular Weight>
361.402000

>  <IUPAC Name>
1-[3-(1H-imidazol-5-yl)-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]propanoyl]pyrrolidine-2-carboxamide

>  <XlogP>
-2.100

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)C3)C(=O)N

>  <Isomeric SMILES>
C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)C3)C(=O)N

>  <InChI Std. ID>
InChI=1S/C17H23N5O4/c18-15(24)14-2-1-5-22(14)17(26)13(7-11-8-19-9-20-11)21-16(25)10-3-4-12(23)6-10/h8-10,13-14H,1-7H2,(H2,18,24)(H,19,20)(H,21,25)/t10-,13?,14?/m1/s1

>  <InChI Key>
IWYGASZUHRTKFM-GWMXKSKGSA-N

