
 CHEMBL46527

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.0889    0.3122    0.6271 C   0  0  0  0  0
    0.1087    1.1643   -0.2393 C   0  0  0  0  0
   -1.2769    0.8006    0.3142 C   0  0  0  0  0
   -1.1184   -0.7340    0.4171 C   0  0  0  0  0
    0.3213   -0.8428   -0.1192 C   0  0  0  0  0
    0.4849    0.1239   -1.3601 C   0  0  0  0  0
   -0.4115   -0.0321   -2.6105 C   0  0  0  0  0
   -1.6132    0.1778   -2.7297 O   0  0  0  0  0
    0.2758   -0.4354   -3.7059 O   0  0  0  0  0
   -1.2720   -1.2167    1.8723 C   0  0  0  0  0
   -0.4031   -1.6576    2.6076 O   0  0  0  0  0
   -2.5496   -1.1189    2.3142 O   0  0  0  0  0
   -2.0742   -1.4832   -0.4225 N   0  0  0  0  0
    2.1567    0.4130    0.3959 H   0  0  0  0  0
    0.9769    0.3921    1.7120 H   0  0  0  0  0
    0.3527    2.2137   -0.4011 H   0  0  0  0  0
   -1.4550    1.2780    1.2841 H   0  0  0  0  0
   -2.0752    1.1159   -0.3649 H   0  0  0  0  0
    0.8051   -1.8195   -0.1615 H   0  0  0  0  0
    1.5312    0.2195   -1.6937 H   0  0  0  0  0
   -0.4063   -0.4939   -4.4072 H   0  0  0  0  0
   -2.5048   -1.4904    3.2203 H   0  0  0  0  0
   -2.2642   -0.9621   -1.2855 H   0  0  0  0  0
   -2.9757   -1.4818    0.0648 H   0  0  0  0  0
  1  5  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  6  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  6 20  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 21  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 22  1  0  0  0
 13 23  1  0  0  0
 13 24  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL46527

>  <PubChem CID>
10775369

>  <Formula>
C8H11NO4

>  <Molecular Weight>
185.179000

>  <IUPAC Name>
(1R,3S,4R,5R)-3-aminobicyclo[2.1.1]hexane-3,5-dicarboxylic acid

>  <XlogP>
-3.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C2CC(C1C2C(=O)O)(C(=O)O)N

>  <Isomeric SMILES>
C1[C@@H]2C[C@]([C@H]1[C@@H]2C(=O)O)(C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C8H11NO4/c9-8(7(12)13)2-3-1-4(8)5(3)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)/t3-,4-,5-,8+/m1/s1

>  <InChI Key>
JCGJEPFYMOHIDP-DJSMDIAISA-N

