
 CHEMBL3347673

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.2466    0.5075    0.9002 C   0  0  0  0  0
   -1.0206   -0.1889    0.4843 C   0  0  0  0  0
    0.0335   -0.9438    1.2771 C   0  0  0  0  0
    0.8978   -1.9956    0.6222 C   0  0  0  0  0
    1.7300   -1.7830   -0.2453 O   0  0  0  0  0
    0.7069   -3.2418    1.1188 O   0  0  0  0  0
   -0.2975   -1.2364    2.7035 N   0  0  0  0  0
   -1.2901   -0.4674   -0.9699 C   0  0  0  0  0
   -2.6057   -1.2259   -1.1717 C   0  0  0  0  0
   -2.5238   -2.5208   -0.5000 N   0  0  0  0  0
   -3.6005   -3.0681   -0.0796 C   0  0  0  0  0
   -4.8854   -2.6659   -0.1820 N   0  0  0  0  0
   -3.5367   -4.2343    0.5975 N   0  0  0  0  0
    0.9808    0.7409    0.1382 H   0  0  0  0  0
    0.1755    1.2541    1.6831 H   0  0  0  0  0
   -1.9240    0.1110    1.0065 H   0  0  0  0  0
    1.3125   -3.7801    0.5677 H   0  0  0  0  0
    0.5711   -1.3572    3.2237 H   0  0  0  0  0
   -0.7339   -2.1618    2.7184 H   0  0  0  0  0
   -0.4708   -1.0230   -1.4371 H   0  0  0  0  0
   -1.3596    0.4909   -1.4985 H   0  0  0  0  0
   -2.7710   -1.3817   -2.2436 H   0  0  0  0  0
   -3.4244   -0.6075   -0.7853 H   0  0  0  0  0
   -5.0477   -1.9627   -0.8913 H   0  0  0  0  0
   -5.5241   -3.4446   -0.2927 H   0  0  0  0  0
   -2.5658   -4.4472    0.8090 H   0  0  0  0  0
   -4.0842   -4.2067    1.4494 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>
CHEMBL3347673

>  <PubChem CID>
102331684

>  <Formula>
C7H14N4O2

>  <Molecular Weight>
186.215000

>  <IUPAC Name>
(1S,2S)-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-/m0/s1

>  <InChI Key>
SJCQOUKXTRRVOR-FFWSUHOLSA-N

