
 CHEMBL188511

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.4174    1.0308   -0.1846 C   0  0  0  0  0
   -1.0394    0.6641   -0.1279 C   0  0  0  0  0
   -1.1584   -0.8188   -0.4014 C   0  0  0  0  0
   -1.8565    0.1965   -1.2971 C   0  0  0  0  0
   -1.4913    0.5051   -2.6955 C   0  0  0  0  0
   -0.8731    1.4965   -3.0524 O   0  0  0  0  0
   -1.9868   -0.3819   -3.5853 O   0  0  0  0  0
   -3.2365    0.2771   -1.0580 F   0  0  0  0  0
    0.2635   -1.3742   -0.4162 C   0  0  0  0  0
    1.1157   -0.2552    0.2842 C   0  0  0  0  0
    1.0053   -0.4234    1.7182 O   0  0  0  0  0
    1.7659    0.5120    2.4818 C   0  0  0  0  0
    1.6349    0.2233    3.9547 C   0  0  0  0  0
    2.6177    0.7029    4.8293 C   0  0  0  0  0
    2.5258    0.5190    6.2052 C   0  0  0  0  0
    1.4233   -0.1478    6.7163 C   0  0  0  0  0
    0.4182   -0.6226    5.8804 C   0  0  0  0  0
    0.5192   -0.4318    4.4998 C   0  0  0  0  0
    1.3190   -0.3287    8.0402 F   0  0  0  0  0
    3.6725    1.3695    4.3382 F   0  0  0  0  0
    0.8836   -1.6962   -1.7892 C   0  0  0  0  0
    0.6841   -1.1420   -2.8568 O   0  0  0  0  0
    1.8304   -2.6657   -1.7242 O   0  0  0  0  0
    0.2404   -2.6217    0.4037 N   0  0  0  0  0
    0.7386    1.2773   -1.2011 H   0  0  0  0  0
    0.6175    1.9021    0.4414 H   0  0  0  0  0
   -1.5461    1.0531    0.7456 H   0  0  0  0  0
   -1.8238   -1.3947    0.2346 H   0  0  0  0  0
   -1.6516   -0.0549   -4.4440 H   0  0  0  0  0
    2.1748   -0.2919    0.0028 H   0  0  0  0  0
    1.3940    1.5281    2.3187 H   0  0  0  0  0
    2.8161    0.4518    2.1743 H   0  0  0  0  0
    3.2966    0.8963    6.8639 H   0  0  0  0  0
   -0.4401   -1.1321    6.3079 H   0  0  0  0  0
   -0.2796   -0.7925    3.8538 H   0  0  0  0  0
    2.1101   -2.7830   -2.6572 H   0  0  0  0  0
    0.3083   -2.3191    1.3816 H   0  0  0  0  0
    1.1241   -3.1092    0.2280 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 20  1  0  0  0
 15 16  2  0  0  0
 15 33  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>
CHEMBL188511

>  <PubChem CID>
11290903

>  <Formula>
C15H14F3NO5

>  <Molecular Weight>
345.274000

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

>  <XlogP>
-1.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C15H14F3NO5/c16-7-2-1-6(9(17)3-7)5-24-10-4-8-11(14(8,18)12(20)21)15(10,19)13(22)23/h1-3,8,10-11H,4-5,19H2,(H,20,21)(H,22,23)/t8-,10-,11+,14-,15+/m1/s1

>  <InChI Key>
ACALBGGRLIEDFO-YUVXLREMSA-N

