
 protirelin

 48 50  0  0  0  0  0  0  0  0999 V2000
   -0.7592   -0.7608   -0.3473 C   0  0  0  0  0
   -0.9909    0.7038    0.0054 C   0  0  0  0  0
    0.2153    1.3973   -0.6303 C   0  0  0  0  0
    1.2919    0.4017   -0.5081 N   0  0  0  0  0
    0.7470   -0.9118   -0.1881 C   0  0  0  0  0
    2.6104    0.7854   -0.4251 C   0  0  0  0  0
    2.9575    1.9383   -0.7127 O   0  0  0  0  0
    3.6604   -0.2613    0.0054 C   0  0  0  0  0
    4.1984   -1.0190   -1.2166 C   0  0  0  0  0
    5.0984   -2.1700   -0.8786 C   0  0  0  0  0
    5.3763   -3.3402   -1.5570 C   0  0  0  0  0
    6.2979   -4.0960   -0.8767 N   0  0  0  0  0
    6.5880   -3.4074    0.2014 C   0  0  0  0  0
    5.8838   -2.2401    0.2477 N   0  0  0  0  0
    4.7266    0.4914    0.6887 N   0  0  0  0  0
    4.7267    0.6248    2.0621 C   0  0  0  0  0
    4.0616   -0.1029    2.7931 O   0  0  0  0  0
    5.8009    1.5668    2.6113 C   0  0  0  0  0
    7.1867    0.9384    2.5359 C   0  0  0  0  0
    8.1265    2.1378    2.4850 C   0  0  0  0  0
    7.2685    3.2151    1.8699 C   0  0  0  0  0
    7.6374    4.3178    1.5119 O   0  0  0  0  0
    5.9643    2.7639    1.8256 N   0  0  0  0  0
   -0.0552    1.8259   -2.0887 C   0  0  0  0  0
   -1.1765    1.9655   -2.5696 O   0  0  0  0  0
    1.0448    2.2036   -2.8062 N   0  0  0  0  0
   -1.3188   -1.4469    0.2943 H   0  0  0  0  0
   -1.0538   -0.9459   -1.3873 H   0  0  0  0  0
   -0.9514    0.8230    1.0957 H   0  0  0  0  0
   -1.9606    1.0708   -0.3395 H   0  0  0  0  0
    0.4789    2.3041   -0.0722 H   0  0  0  0  0
    1.1652   -1.6710   -0.8543 H   0  0  0  0  0
    1.0062   -1.1555    0.8466 H   0  0  0  0  0
    3.2147   -0.9593    0.7199 H   0  0  0  0  0
    4.7477   -0.3314   -1.8728 H   0  0  0  0  0
    3.3587   -1.4035   -1.8089 H   0  0  0  0  0
    4.9692   -3.6777   -2.4993 H   0  0  0  0  0
    7.2885   -3.6980    0.9731 H   0  0  0  0  0
    5.9309   -1.5525    0.9869 H   0  0  0  0  0
    5.1004    1.2898    0.1771 H   0  0  0  0  0
    5.5405    1.8691    3.6314 H   0  0  0  0  0
    7.3087    0.3479    1.6182 H   0  0  0  0  0
    7.3947    0.2720    3.3777 H   0  0  0  0  0
    8.4287    2.4487    3.4891 H   0  0  0  0  0
    9.0048    1.9376    1.8663 H   0  0  0  0  0
    5.2266    3.4355    1.6358 H   0  0  0  0  0
    1.9250    2.3784   -2.3258 H   0  0  0  0  0
    0.8907    2.6354   -3.7069 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
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
protirelin

>  <PubChem CID>
638678

>  <Formula>
C16H22N6O4

>  <Molecular Weight>
362.390000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

>  <XlogP>
-2.500

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N

>  <InChI Std. ID>
InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1

>  <InChI Key>
XNSAINXGIQZQOO-SRVKXCTJSA-N

