
 CHEMBL3786026

 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.0499    0.5502    0.1618 C   0  0  0  0  0
   -0.6396   -0.8299    0.2415 C   0  0  0  0  0
    0.8870   -0.6526    0.2344 C   0  0  0  0  0
    1.7137   -0.8850   -1.0302 C   0  0  0  0  0
    2.3964   -2.2591   -1.1101 C   0  0  0  0  0
    1.3569   -3.3597   -1.3250 C   0  0  0  0  0
    0.8826   -3.6854   -2.4039 O   0  0  0  0  0
    0.9605   -3.9462   -0.1839 O   0  0  0  0  0
    3.3383   -2.2591   -2.2596 N   0  0  0  0  0
    1.5944   -0.8573    1.5294 C   0  0  0  0  0
    2.4142   -0.0809    1.9891 O   0  0  0  0  0
    1.2661   -2.0060    2.1441 O   0  0  0  0  0
   -1.3392   -1.4851   -0.8763 C   0  0  0  0  0
   -1.7181   -2.6437   -0.8377 O   0  0  0  0  0
   -1.5256   -0.7066   -1.9573 O   0  0  0  0  0
   -0.1206    1.0996   -0.7711 H   0  0  0  0  0
   -0.1327    1.1902    1.0346 H   0  0  0  0  0
   -1.0937   -1.0822    1.1968 H   0  0  0  0  0
    2.4870   -0.1043   -1.0502 H   0  0  0  0  0
    1.1022   -0.7225   -1.9265 H   0  0  0  0  0
    2.9769   -2.4799   -0.2089 H   0  0  0  0  0
    0.1978   -4.5069   -0.4413 H   0  0  0  0  0
    2.7837   -2.1972   -3.1191 H   0  0  0  0  0
    3.7847   -3.1761   -2.3129 H   0  0  0  0  0
    1.8269   -2.0240    2.9466 H   0  0  0  0  0
   -1.9612   -1.2954   -2.6065 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>
CHEMBL3786026

>  <PubChem CID>
127030386

>  <Formula>
C8H11NO6

>  <Molecular Weight>
217.177000

>  <IUPAC Name>
(1S,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-ZPLJKJSBSA-N

