
 Thyrotropin releasing hormone

 48 50  0  0  0  0  0  0  0  0999 V2000
   -0.7751   -0.8371   -0.9745 C   0  0  0  0  0
   -1.0030    0.6389   -0.6717 C   0  0  0  0  0
    0.3107    1.2795   -1.1320 C   0  0  0  0  0
    1.3210    0.2424   -0.8512 N   0  0  0  0  0
    0.6789   -1.0358   -0.5743 C   0  0  0  0  0
    2.6438    0.5660   -0.6255 C   0  0  0  0  0
    3.0756    1.6922   -0.8991 O   0  0  0  0  0
    3.5979   -0.5422   -0.1272 C   0  0  0  0  0
    4.0881   -1.3748   -1.3240 C   0  0  0  0  0
    5.0249   -2.4623   -0.9098 C   0  0  0  0  0
    6.4024   -2.5272   -0.8997 C   0  0  0  0  0
    6.8327   -3.7266   -0.4005 N   0  0  0  0  0
    5.7409   -4.3943   -0.1104 C   0  0  0  0  0
    4.6187   -3.6708   -0.3991 N   0  0  0  0  0
    4.7445    0.0784    0.5514 N   0  0  0  0  0
    4.8791    0.0671    1.9188 C   0  0  0  0  0
    4.0319   -0.4419    2.6540 O   0  0  0  0  0
    6.2051    0.6173    2.4831 C   0  0  0  0  0
    7.0325    1.5557    1.6186 C   0  0  0  0  0
    7.8258    2.3769    2.6346 C   0  0  0  0  0
    6.9064    2.4030    3.8290 C   0  0  0  0  0
    6.9965    3.1379    4.7942 O   0  0  0  0  0
    5.9683    1.4098    3.6619 N   0  0  0  0  0
    0.2366    1.6952   -2.6182 C   0  0  0  0  0
   -0.7983    2.0423   -3.1840 O   0  0  0  0  0
    1.4324    1.8183   -3.2679 N   0  0  0  0  0
   -1.4554   -1.4979   -0.4310 H   0  0  0  0  0
   -0.9023   -1.0222   -2.0483 H   0  0  0  0  0
   -1.1226    0.7716    0.4109 H   0  0  0  0  0
   -1.8988    1.0302   -1.1615 H   0  0  0  0  0
    0.5324    2.1833   -0.5521 H   0  0  0  0  0
    1.1539   -1.8410   -1.1391 H   0  0  0  0  0
    0.7692   -1.2448    0.4964 H   0  0  0  0  0
    3.0708   -1.1787    0.5901 H   0  0  0  0  0
    4.6018   -0.7202   -2.0412 H   0  0  0  0  0
    3.2454   -1.8116   -1.8699 H   0  0  0  0  0
    7.1075   -1.7697   -1.2170 H   0  0  0  0  0
    5.6993   -5.3917    0.3069 H   0  0  0  0  0
    3.6687   -3.9807   -0.2480 H   0  0  0  0  0
    5.2327    0.7876    0.0193 H   0  0  0  0  0
    6.8119   -0.2447    2.7888 H   0  0  0  0  0
    6.3975    2.2310    1.0333 H   0  0  0  0  0
    7.6837    1.0183    0.9217 H   0  0  0  0  0
    8.7587    1.8787    2.9159 H   0  0  0  0  0
    8.0284    3.3857    2.2678 H   0  0  0  0  0
    5.2923    1.1793    4.3811 H   0  0  0  0  0
    2.2742    1.9419   -2.7105 H   0  0  0  0  0
    1.4039    2.2581   -4.1781 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>
Thyrotropin releasing hormone

>  <PubChem CID>
32281

>  <Formula>
C16H22N6O4

>  <Molecular Weight>
362.390000

>  <IUPAC Name>
N-[1-(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>
C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=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)

>  <InChI Key>
XNSAINXGIQZQOO-UHFFFAOYSA-N

