
 UNII-6XN50U405Y

 44 45  0  0  0  0  0  0  0  0999 V2000
   -1.9110   -0.0222    2.0736 C   0  0  0  0  0
   -0.5079    0.5862    2.1750 C   0  0  0  0  0
    0.5774   -0.4934    2.2875 C   0  0  0  0  0
    1.9842    0.1190    2.2815 C   0  0  0  0  0
    3.0263   -0.9073    2.4026 N   0  0  0  0  0
    2.9402   -1.9486    1.3452 C   0  0  0  0  0
    1.5458   -2.5890    1.3172 C   0  0  0  0  0
    0.4526   -1.5276    1.1560 C   0  0  0  0  0
   -0.9490   -2.1448    1.1398 C   0  0  0  0  0
   -2.0380   -1.0731    0.9527 C   0  0  0  0  0
   -2.0219   -0.3888   -0.4344 C   0  0  0  0  0
   -2.1445   -1.3560   -1.6162 C   0  0  0  0  0
   -2.1388   -0.6424   -2.9170 C   0  0  0  0  0
   -3.1827   -0.6085   -3.7569 N   0  0  0  0  0
   -2.6537    0.1247   -4.7498 N   0  0  0  0  0
   -1.3899    0.5362   -4.5634 N   0  0  0  0  0
   -1.0449    0.0396   -3.3840 N   0  0  0  0  0
    3.3981   -1.3848   -0.0118 C   0  0  0  0  0
    4.1415   -0.4281   -0.1717 O   0  0  0  0  0
    2.9606   -2.0821   -1.0778 O   0  0  0  0  0
    1.5235    1.2236   -4.5196 O   0  0  0  0  0
   -2.1554   -0.4986    3.0320 H   0  0  0  0  0
   -2.6474    0.7773    1.9295 H   0  0  0  0  0
   -0.4660    1.2431    3.0524 H   0  0  0  0  0
   -0.3164    1.2240    1.3041 H   0  0  0  0  0
    0.4335   -1.0070    3.2497 H   0  0  0  0  0
    2.1395    0.7143    1.3733 H   0  0  0  0  0
    2.0839    0.8087    3.1274 H   0  0  0  0  0
    3.9372   -0.4478    2.3100 H   0  0  0  0  0
    3.6691   -2.7289    1.5964 H   0  0  0  0  0
    1.4724   -3.3251    0.5082 H   0  0  0  0  0
    1.3860   -3.1420    2.2529 H   0  0  0  0  0
    0.6171   -1.0256    0.1940 H   0  0  0  0  0
   -1.0199   -2.9134    0.3633 H   0  0  0  0  0
   -1.1271   -2.6665    2.0902 H   0  0  0  0  0
   -3.0136   -1.5650    1.0627 H   0  0  0  0  0
   -1.1129    0.2108   -0.5588 H   0  0  0  0  0
   -2.8543    0.3270   -0.4771 H   0  0  0  0  0
   -3.0613   -1.9486   -1.5139 H   0  0  0  0  0
   -1.3056   -2.0599   -1.6246 H   0  0  0  0  0
   -3.1740    0.3553   -5.5920 H   0  0  0  0  0
    3.3301   -1.5997   -1.8493 H   0  0  0  0  0
    1.3366    2.1125   -4.1812 H   0  0  0  0  0
    0.6414    0.8015   -4.4673 H   0  0  0  0  0
  1 10  1  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 18  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
M  END

>  <Chemical Name>
UNII-6XN50U405Y

>  <PubChem CID>
23725095

>  <Formula>
C13H23N5O3

>  <Molecular Weight>
297.359000

>  <IUPAC Name>
(3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC2CNC(CC2CC1CCC3=NNN=N3)C(=O)O.O

>  <Isomeric SMILES>
C1C[C@H]2CN[C@@H](C[C@H]2C[C@H]1CCC3=NNN=N3)C(=O)O.O

>  <InChI Std. ID>
InChI=1S/C13H21N5O2.H2O/c19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12;/h8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18);1H2/t8-,9+,10-,11+;/m1./s1

>  <InChI Key>
LNDYQNTTYXLTNH-RTBBDAMFSA-N

