
 CHEMBL3347674

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.5390    0.9779   -0.3857 C   0  0  0  0  0
   -0.6307    0.1114   -0.0025 C   0  0  0  0  0
    0.7708   -0.4756   -0.0312 C   0  0  0  0  0
    1.2089   -1.4232   -1.1236 C   0  0  0  0  0
    1.2324   -1.1613   -2.3171 O   0  0  0  0  0
    1.6558   -2.6177   -0.6658 O   0  0  0  0  0
    1.3914   -0.7564    1.2994 N   0  0  0  0  0
   -1.6786   -0.2249   -1.0264 C   0  0  0  0  0
   -2.7456   -1.1768   -0.4806 C   0  0  0  0  0
   -2.1311   -2.4537   -0.1167 N   0  0  0  0  0
   -2.8783   -3.3392    0.4243 C   0  0  0  0  0
   -4.1994   -3.3091    0.7093 N   0  0  0  0  0
   -2.3510   -4.5174    0.8210 N   0  0  0  0  0
    0.6412    1.2777   -1.4228 H   0  0  0  0  0
    0.8608    1.7338    0.3212 H   0  0  0  0  0
   -1.0735    0.3092    0.9688 H   0  0  0  0  0
    1.8837   -3.0865   -1.4945 H   0  0  0  0  0
    2.4016   -0.8302    1.1762 H   0  0  0  0  0
    1.1042   -1.7020    1.5633 H   0  0  0  0  0
   -1.2403   -0.6498   -1.9345 H   0  0  0  0  0
   -2.1735    0.7067   -1.3261 H   0  0  0  0  0
   -3.5042   -1.3309   -1.2574 H   0  0  0  0  0
   -3.2283   -0.7198    0.3924 H   0  0  0  0  0
   -4.7121   -2.5748    0.2379 H   0  0  0  0  0
   -4.6429   -4.2091    0.5658 H   0  0  0  0  0
   -1.3376   -4.4704    0.7665 H   0  0  0  0  0
   -2.6442   -4.7709    1.7567 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  2 16  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
 10 11  2  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 13 26  1  0  0  0
 13 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3347674

>  <PubChem CID>
118718093

>  <Formula>
C7H14N4O2

>  <Molecular Weight>
186.215000

>  <IUPAC Name>
(1S,2R)-1-amino-2-[2-(diaminomethylideneamino)ethyl]cyclopropane-1-carboxylic acid

>  <XlogP>
-4.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C(C1(C(=O)O)N)CCN=C(N)N

>  <Isomeric SMILES>
C1[C@H]([C@@]1(C(=O)O)N)CCN=C(N)N

>  <InChI Std. ID>
InChI=1S/C7H14N4O2/c8-6(9)11-2-1-4-3-7(4,10)5(12)13/h4H,1-3,10H2,(H,12,13)(H4,8,9,11)/t4-,7+/m1/s1

>  <InChI Key>
SJCQOUKXTRRVOR-FBCQKBJTSA-N

