
 CHEMBL341457

 40 41  0  0  0  0  0  0  0  0999 V2000
    4.2676    2.0429    3.8391 C   0  0  0  0  0
    3.2936    1.5254    2.9413 O   0  0  0  0  0
    3.5825    1.6171    1.6072 C   0  0  0  0  0
    2.5125    1.3412    0.7542 C   0  0  0  0  0
    2.6745    1.4005   -0.6301 C   0  0  0  0  0
    3.9163    1.7271   -1.1726 C   0  0  0  0  0
    5.0025    1.9982   -0.3321 C   0  0  0  0  0
    4.8270    1.9369    1.0610 C   0  0  0  0  0
    6.3632    2.3100   -0.9103 C   0  0  0  0  0
    7.2110    1.0360   -1.0380 C   0  0  0  0  0
    8.6644    1.2855   -1.5029 C   0  0  0  0  0
    8.7055    1.9654   -2.8567 C   0  0  0  0  0
    8.9704    3.4361   -3.0834 C   0  0  0  0  0
   10.0197    2.4214   -3.4733 C   0  0  0  0  0
   10.3347    2.1776   -4.8989 C   0  0  0  0  0
   11.4463    2.3286   -5.3726 O   0  0  0  0  0
    9.2909    1.7774   -5.6494 O   0  0  0  0  0
    9.4376    1.9812   -0.3463 C   0  0  0  0  0
    9.4057    3.1586   -0.0288 O   0  0  0  0  0
   10.1690    1.1178    0.4010 O   0  0  0  0  0
    9.2692   -0.0551   -1.7615 N   0  0  0  0  0
    3.8488    1.9981    4.8490 H   0  0  0  0  0
    4.4931    3.0919    3.6183 H   0  0  0  0  0
    5.1765    1.4326    3.8289 H   0  0  0  0  0
    1.5433    1.0824    1.1731 H   0  0  0  0  0
    1.8325    1.1887   -1.2835 H   0  0  0  0  0
    4.0322    1.7627   -2.2535 H   0  0  0  0  0
    5.6836    2.1329    1.6978 H   0  0  0  0  0
    6.8520    3.0523   -0.2703 H   0  0  0  0  0
    6.2375    2.7880   -1.8893 H   0  0  0  0  0
    6.7060    0.3585   -1.7421 H   0  0  0  0  0
    7.2240    0.5130   -0.0708 H   0  0  0  0  0
    7.9849    1.5027   -3.5301 H   0  0  0  0  0
    9.1968    4.0951   -2.2548 H   0  0  0  0  0
    8.4146    3.9301   -3.8750 H   0  0  0  0  0
   10.9031    2.3858   -2.8435 H   0  0  0  0  0
    9.6758    1.6523   -6.5413 H   0  0  0  0  0
   10.5609    1.6877    1.0971 H   0  0  0  0  0
    9.2936   -0.5516   -0.8664 H   0  0  0  0  0
   10.2553    0.0777   -1.9881 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 21  1  0  0  0
 11 18  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 17  1  0  0  0
 15 16  2  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
 21 39  1  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL341457

>  <PubChem CID>
44348939

>  <Formula>
C15H19NO5

>  <Molecular Weight>
293.319000

>  <IUPAC Name>
(1S)-2-[(1R)-1-amino-1-carboxy-3-(3-methoxyphenyl)propyl]cyclopropane-1-carboxylic acid

>  <XlogP>
-1.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC(=C1)CCC(C2CC2C(=O)O)(C(=O)O)N

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CC[C@@](C2C[C@@H]2C(=O)O)(C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C15H19NO5/c1-21-10-4-2-3-9(7-10)5-6-15(16,14(19)20)12-8-11(12)13(17)18/h2-4,7,11-12H,5-6,8,16H2,1H3,(H,17,18)(H,19,20)/t11-,12?,15+/m0/s1

>  <InChI Key>
IRMXEKLCWFUGDP-CPNOVKFWSA-N

