
 CHEMBL3787264

 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.0740    0.5232    0.1694 C   0  0  0  0  0
   -0.6472   -0.8648    0.2509 C   0  0  0  0  0
    0.8800   -0.6653    0.2363 C   0  0  0  0  0
    1.7184   -0.8846   -1.0235 C   0  0  0  0  0
    2.3836   -2.2647   -1.1142 C   0  0  0  0  0
    1.3417   -3.3883   -1.1783 C   0  0  0  0  0
    0.6303   -3.7648   -0.2603 O   0  0  0  0  0
    1.2280   -3.9614   -2.3969 O   0  0  0  0  0
    3.2648   -2.2941   -2.3147 N   0  0  0  0  0
    1.5712   -0.8900    1.5415 C   0  0  0  0  0
    1.1993   -1.6729    2.3978 O   0  0  0  0  0
    2.6558   -0.1136    1.7102 O   0  0  0  0  0
   -1.4368   -1.4100   -0.8672 C   0  0  0  0  0
   -1.0334   -1.6055   -2.0018 O   0  0  0  0  0
   -2.7199   -1.6418   -0.5316 O   0  0  0  0  0
   -0.1635    1.0634   -0.7668 H   0  0  0  0  0
   -0.1670    1.1603    1.0435 H   0  0  0  0  0
   -1.0750   -1.1351    1.2152 H   0  0  0  0  0
    2.5066   -0.1177   -1.0200 H   0  0  0  0  0
    1.1346   -0.6840   -1.9282 H   0  0  0  0  0
    3.0205   -2.4577   -0.2444 H   0  0  0  0  0
    0.4723   -4.5757   -2.2871 H   0  0  0  0  0
    2.6497   -2.2563   -3.1342 H   0  0  0  0  0
    3.6793   -3.2260   -2.3753 H   0  0  0  0  0
    2.9828   -0.3616    2.6001 H   0  0  0  0  0
   -3.1220   -1.9855   -1.3551 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  2 18  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 22  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 25  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3787264

>  <PubChem CID>
127030385

>  <Formula>
C8H11NO6

>  <Molecular Weight>
217.177000

>  <IUPAC Name>
(1R,2S)-1-[(2S)-2-amino-2-carboxyethyl]cyclopropane-1,2-dicarboxylic acid

>  <XlogP>
-4.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C8H11NO6/c9-4(6(12)13)2-8(7(14)15)1-3(8)5(10)11/h3-4H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t3-,4+,8-/m1/s1

>  <InChI Key>
BHSHZTNHTMTQFY-PDJPSNROSA-N

