
 CHEMBL123842

 38 39  0  0  0  0  0  0  0  0999 V2000
   -0.9037   -0.5851   -0.1920 C   0  0  0  0  0
   -0.0178   -1.2655   -1.2115 C   0  0  0  0  0
    0.5916   -0.3817   -0.1333 C   0  0  0  0  0
    1.4446   -0.9274    1.0027 C   0  0  0  0  0
    1.1937   -0.0785    2.2702 C   0  0  0  0  0
    2.0720   -0.4296    3.4770 C   0  0  0  0  0
    1.6525    0.3580    4.6952 C   0  0  0  0  0
    0.6639   -0.1432    5.5578 C   0  0  0  0  0
    0.2171    0.5995    6.6550 C   0  0  0  0  0
    0.8469    1.8116    6.9439 C   0  0  0  0  0
    1.8261    2.3265    6.0918 C   0  0  0  0  0
    2.2188    1.6086    4.9637 C   0  0  0  0  0
   -0.6798    0.0342    7.5711 N   0  0  0  0  0
    1.1808   -2.4236    1.3302 C   0  0  0  0  0
    0.1654   -2.9021    1.8141 O   0  0  0  0  0
    2.2179   -3.2358    1.0235 O   0  0  0  0  0
    2.8379   -0.7412    0.5210 N   0  0  0  0  0
    0.0490   -0.8359   -2.6253 C   0  0  0  0  0
    0.6125   -1.4813   -3.4924 O   0  0  0  0  0
   -0.5612    0.3347   -2.8896 O   0  0  0  0  0
   -1.5124    0.2571   -0.5044 H   0  0  0  0  0
   -1.3876   -1.2068    0.5529 H   0  0  0  0  0
    0.0666   -2.3422   -1.1076 H   0  0  0  0  0
    0.9315    0.6091   -0.4328 H   0  0  0  0  0
    0.1374   -0.1802    2.5571 H   0  0  0  0  0
    1.3269    0.9869    2.0314 H   0  0  0  0  0
    3.1274   -0.2235    3.2623 H   0  0  0  0  0
    2.0124   -1.4992    3.7102 H   0  0  0  0  0
    0.2323   -1.1226    5.3639 H   0  0  0  0  0
    0.5753    2.3705    7.8350 H   0  0  0  0  0
    2.2892    3.2838    6.3152 H   0  0  0  0  0
    2.9789    2.0224    4.3051 H   0  0  0  0  0
   -1.3064   -0.6471    7.1540 H   0  0  0  0  0
   -1.1789    0.7232    8.1248 H   0  0  0  0  0
    1.8997   -4.1322    1.2637 H   0  0  0  0  0
    2.9567   -1.3318   -0.3068 H   0  0  0  0  0
    3.4690   -1.1707    1.2001 H   0  0  0  0  0
   -0.4098    0.4645   -3.8481 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4 17  1  0  0  0
  4 14  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
 12 32  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL123842

>  <PubChem CID>
44348859

>  <Formula>
C14H18N2O4

>  <Molecular Weight>
278.308000

>  <IUPAC Name>
(1S)-2-[(1R)-1-amino-3-(3-aminophenyl)-1-carboxypropyl]cyclopropane-1-carboxylic acid

>  <XlogP>
-2.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(C1C(CCC2=CC(=CC=C2)N)(C(=O)O)N)C(=O)O

>  <Isomeric SMILES>
C1[C@@H](C1[C@](CCC2=CC(=CC=C2)N)(C(=O)O)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C14H18N2O4/c15-9-3-1-2-8(6-9)4-5-14(16,13(19)20)11-7-10(11)12(17)18/h1-3,6,10-11H,4-5,7,15-16H2,(H,17,18)(H,19,20)/t10-,11?,14+/m0/s1

>  <InChI Key>
KPPSLUOLIRJBMU-PFSRQVJMSA-N

