
 CHEMBL3971347

 39 41  0  0  0  0  0  0  0  0999 V2000
   -0.6326    1.5635    1.7554 C   0  0  0  0  0
    0.7581    1.6884    1.6930 C   0  0  0  0  0
    1.4229    1.4423    0.4944 C   0  0  0  0  0
    0.7098    1.0655   -0.6401 C   0  0  0  0  0
   -0.6804    0.9357   -0.5754 C   0  0  0  0  0
   -1.3713    1.1975    0.6188 C   0  0  0  0  0
   -2.8712    1.0363    0.7319 C   0  0  0  0  0
   -3.4693    1.0744   -0.5614 O   0  0  0  0  0
   -4.9175    1.0755   -0.5596 C   0  0  0  0  0
   -5.3236    1.9205   -1.7968 C   0  0  0  0  0
   -5.1373    0.9717   -2.9530 C   0  0  0  0  0
   -6.1888    0.0667   -3.5419 C   0  0  0  0  0
   -5.3081   -0.4360   -2.4099 C   0  0  0  0  0
   -5.5303   -0.3235   -0.8990 C   0  0  0  0  0
   -4.8195   -1.4310   -0.0951 C   0  0  0  0  0
   -4.0529   -2.2877   -0.5034 O   0  0  0  0  0
   -5.1487   -1.3997    1.2241 O   0  0  0  0  0
   -6.9755   -0.4408   -0.6012 N   0  0  0  0  0
   -7.6379    0.2956   -3.4263 C   0  0  0  0  0
   -8.1753    1.0503   -2.6299 O   0  0  0  0  0
   -8.3517   -0.4345   -4.3019 O   0  0  0  0  0
   -4.4717    3.0508   -1.9485 O   0  0  0  0  0
    3.1348    1.5963    0.4185 Cl  0  0  0  0  0
   -1.1366    1.7527    2.7011 H   0  0  0  0  0
    1.3150    1.9744    2.5813 H   0  0  0  0  0
    1.2263    0.8664   -1.5753 H   0  0  0  0  0
   -1.2201    0.6260   -1.4687 H   0  0  0  0  0
   -3.2784    1.8499    1.3425 H   0  0  0  0  0
   -3.0734    0.0782    1.2157 H   0  0  0  0  0
   -5.2964    1.5187    0.3684 H   0  0  0  0  0
   -6.3502    2.2826   -1.7156 H   0  0  0  0  0
   -4.2497    1.1789   -3.5382 H   0  0  0  0  0
   -5.9328   -0.3470   -4.5168 H   0  0  0  0  0
   -4.5355   -1.1533   -2.6684 H   0  0  0  0  0
   -4.6985   -2.1944    1.5830 H   0  0  0  0  0
   -7.4909    0.3647   -0.9696 H   0  0  0  0  0
   -7.0987   -0.4064    0.4133 H   0  0  0  0  0
   -9.2832   -0.2110   -4.1005 H   0  0  0  0  0
   -3.5829    2.7413   -1.6829 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 22  1  0  0  0
 10 31  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 35  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3971347

>  <PubChem CID>
134154496

>  <Formula>
C15H16ClNO6

>  <Molecular Weight>
341.744000

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

>  <XlogP>
-2.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC(=CC=C1COC2C(C3C(C3C2(C(=O)O)N)C(=O)O)O)Cl

>  <Isomeric SMILES>
C1=CC(=CC=C1CO[C@@H]2[C@@H]([C@H]3[C@@H]([C@H]3[C@@]2(C(=O)O)N)C(=O)O)O)Cl

>  <InChI Std. ID>
InChI=1S/C15H16ClNO6/c16-7-3-1-6(2-4-7)5-23-12-11(18)8-9(13(19)20)10(8)15(12,17)14(21)22/h1-4,8-12,18H,5,17H2,(H,19,20)(H,21,22)/t8-,9-,10-,11+,12+,15+/m0/s1

>  <InChI Key>
JXTPFQLGVAHAGQ-AFJGUQMISA-N

