
 MGS-0039

 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.3711    1.1412   -0.3266 C   0  0  0  0  0
   -1.6638    0.3845   -0.4574 C   0  0  0  0  0
   -1.3382   -1.0679   -0.7065 C   0  0  0  0  0
   -2.1355   -0.2674   -1.7265 C   0  0  0  0  0
   -1.6401    0.1561   -3.0532 C   0  0  0  0  0
   -1.4809    1.3170   -3.3951 O   0  0  0  0  0
   -1.4444   -0.8706   -3.9074 O   0  0  0  0  0
   -3.5045   -0.5642   -1.7132 F   0  0  0  0  0
    0.1658   -1.2244   -0.5298 C   0  0  0  0  0
    0.6089    0.0867    0.2177 C   0  0  0  0  0
    0.4288   -0.0996    1.6404 O   0  0  0  0  0
    0.9367    0.9681    2.4346 C   0  0  0  0  0
    0.6740    0.6373    3.8815 C   0  0  0  0  0
   -0.2629    1.3689    4.6281 C   0  0  0  0  0
   -0.5002    1.0635    5.9738 C   0  0  0  0  0
    0.1961    0.0148    6.5833 C   0  0  0  0  0
    1.1205   -0.7266    5.8420 C   0  0  0  0  0
    1.3556   -0.4188    4.5000 C   0  0  0  0  0
   -0.0355   -0.4135    8.2408 Cl  0  0  0  0  0
   -1.6593    2.0236    6.8236 Cl  0  0  0  0  0
    0.9984   -1.3587   -1.8209 C   0  0  0  0  0
    1.1030   -0.5257   -2.7084 O   0  0  0  0  0
    1.7407   -2.4886   -1.8903 O   0  0  0  0  0
    0.3572   -2.4243    0.3337 N   0  0  0  0  0
   -0.0227    1.5131   -1.2945 H   0  0  0  0  0
   -0.5038    2.0028    0.3296 H   0  0  0  0  0
   -2.3789    0.6085    0.3228 H   0  0  0  0  0
   -1.9098   -1.8131   -0.1624 H   0  0  0  0  0
   -1.1250   -0.4248   -4.7191 H   0  0  0  0  0
    1.6574    0.3429    0.0252 H   0  0  0  0  0
    0.4458    1.9113    2.1793 H   0  0  0  0  0
    2.0135    1.0869    2.2702 H   0  0  0  0  0
   -0.8157    2.1820    4.1606 H   0  0  0  0  0
    1.6603   -1.5494    6.3044 H   0  0  0  0  0
    2.0708   -1.0120    3.9332 H   0  0  0  0  0
    2.1726   -2.4471   -2.7687 H   0  0  0  0  0
    0.2905   -2.0981    1.3031 H   0  0  0  0  0
    1.3190   -2.7474    0.2145 H   0  0  0  0  0
  1 10  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 27  1  0  0  0
  3  9  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 29  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
  9 21  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 34  1  0  0  0
 18 35  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 36  1  0  0  0
 24 37  1  0  0  0
 24 38  1  0  0  0
M  END

>  <Chemical Name>
MGS-0039

>  <PubChem CID>
9886034

>  <Formula>
C15H14Cl2FNO5

>  <Molecular Weight>
378.177000

>  <IUPAC Name>
(1R,2R,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methoxy]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

>  <XlogP>
-0.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C2C(C2(C(=O)O)F)C(C1OCC3=CC(=C(C=C3)Cl)Cl)(C(=O)O)N

>  <Isomeric SMILES>
C1[C@@H]2[C@@H]([C@]2(C(=O)O)F)[C@@]([C@@H]1OCC3=CC(=C(C=C3)Cl)Cl)(C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C15H14Cl2FNO5/c16-8-2-1-6(3-9(8)17)5-24-10-4-7-11(14(7,18)12(20)21)15(10,19)13(22)23/h1-3,7,10-11H,4-5,19H2,(H,20,21)(H,22,23)/t7-,10-,11+,14-,15+/m1/s1

>  <InChI Key>
LFAGGDAZZKUVKO-JAGWWQSPSA-N

