
 CHEMBL543811

 34 35  0  0  0  0  0  0  0  0999 V2000
   -0.6731   -1.3109    1.7942 C   0  0  0  0  0
   -1.0852   -0.1428    0.9023 C   0  0  0  0  0
    0.0720    0.1118    0.0090 N   0  0  0  0  0
    1.2654   -0.1833    0.8357 C   0  0  0  0  0
    0.8528   -1.1934    1.9299 C   0  0  0  0  0
    1.2711   -0.6761    3.3253 C   0  0  0  0  0
    2.0547    0.2228    3.5878 O   0  0  0  0  0
    0.7522   -1.4241    4.3296 O   0  0  0  0  0
    1.4919   -2.5229    1.7398 N   0  0  0  0  0
    0.0404   -0.7392   -1.1983 C   0  0  0  0  0
   -1.1315   -0.4468   -2.1198 C   0  0  0  0  0
   -1.2866    0.8199   -2.6812 C   0  0  0  0  0
   -2.3900    1.0661   -3.4922 C   0  0  0  0  0
   -3.3044    0.0462   -3.7232 C   0  0  0  0  0
   -3.0771   -1.1836   -3.1293 C   0  0  0  0  0
   -2.0183   -1.4534   -2.3338 N   0  0  0  0  0
   -1.3898    1.1148    1.7205 C   0  0  0  0  0
   -1.0887    1.3147    2.8870 O   0  0  0  0  0
   -2.0560    2.0534    1.0173 O   0  0  0  0  0
   -1.1984   -1.3062    2.7550 H   0  0  0  0  0
   -0.9488   -2.2461    1.2888 H   0  0  0  0  0
   -2.0142   -0.3897    0.3758 H   0  0  0  0  0
    2.1083   -0.5425    0.2303 H   0  0  0  0  0
    1.6032    0.7666    1.2650 H   0  0  0  0  0
    1.1297   -1.0029    5.1314 H   0  0  0  0  0
    1.1454   -2.9517    0.8836 H   0  0  0  0  0
    1.1860   -3.1298    2.5044 H   0  0  0  0  0
    0.0343   -1.8053   -0.9380 H   0  0  0  0  0
    0.9515   -0.5672   -1.7864 H   0  0  0  0  0
   -0.5689    1.6075   -2.4706 H   0  0  0  0  0
   -2.5373    2.0484   -3.9316 H   0  0  0  0  0
   -4.1757    0.2071   -4.3472 H   0  0  0  0  0
   -3.7645   -2.0111   -3.2797 H   0  0  0  0  0
   -2.1422    2.8031    1.6414 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  4 24  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 25  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 33  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL543811

>  <PubChem CID>
44300820

>  <Formula>
C12H15N3O4

>  <Molecular Weight>
265.269000

>  <IUPAC Name>
(2R,4R)-4-amino-1-(pyridin-2-ylmethyl)pyrrolidine-2,4-dicarboxylic acid

>  <XlogP>
-5.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C(N(CC1(C(=O)O)N)CC2=CC=CC=N2)C(=O)O

>  <Isomeric SMILES>
C1[C@@H](N(C[C@]1(C(=O)O)N)CC2=CC=CC=N2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C12H15N3O4/c13-12(11(18)19)5-9(10(16)17)15(7-12)6-8-3-1-2-4-14-8/h1-4,9H,5-7,13H2,(H,16,17)(H,18,19)/t9-,12-/m1/s1

>  <InChI Key>
DBFCNSLCXUQJOU-BXKDBHETSA-N

