
 CHEMBL3890112

 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.4304   -2.4234   -2.0731 C   0  0  0  0  0
   -2.4033   -1.7945   -3.3229 C   0  0  0  0  0
   -1.9963   -2.5059   -4.4502 C   0  0  0  0  0
   -1.6204   -3.8402   -4.3239 C   0  0  0  0  0
   -1.6581   -4.4754   -3.0837 C   0  0  0  0  0
   -2.0794   -3.7763   -1.9422 C   0  0  0  0  0
   -2.0586   -4.4613   -0.5947 C   0  0  0  0  0
   -3.0955   -4.0999    0.3117 O   0  0  0  0  0
   -4.4655   -4.2569   -0.1114 C   0  0  0  0  0
   -4.9308   -5.7358   -0.1991 C   0  0  0  0  0
   -5.0999   -6.1368    1.2398 C   0  0  0  0  0
   -6.3847   -6.0895    2.0247 C   0  0  0  0  0
   -5.4582   -4.8815    2.0154 C   0  0  0  0  0
   -5.3926   -3.7002    1.0304 C   0  0  0  0  0
   -4.7834   -2.4154    1.6472 C   0  0  0  0  0
   -4.2148   -1.5049    1.0596 O   0  0  0  0  0
   -5.0809   -2.2603    2.9618 O   0  0  0  0  0
   -6.7479   -3.3274    0.5745 N   0  0  0  0  0
   -7.7242   -6.1292    1.4135 C   0  0  0  0  0
   -8.0012   -5.7632    0.2834 O   0  0  0  0  0
   -8.6680   -6.5889    2.2552 O   0  0  0  0  0
   -4.0357   -6.6181   -0.8525 O   0  0  0  0  0
   -1.2086   -4.5415   -5.3908 F   0  0  0  0  0
   -1.9542   -1.7216   -5.9817 Cl  0  0  0  0  0
   -2.7360   -1.8508   -1.1968 H   0  0  0  0  0
   -2.6949   -0.7504   -3.4043 H   0  0  0  0  0
   -1.3419   -5.5136   -3.0211 H   0  0  0  0  0
   -1.1156   -4.1813   -0.1094 H   0  0  0  0  0
   -2.0146   -5.5476   -0.6990 H   0  0  0  0  0
   -4.6273   -3.7254   -1.0535 H   0  0  0  0  0
   -5.8782   -5.7979   -0.7389 H   0  0  0  0  0
   -4.2748   -6.7312    1.6141 H   0  0  0  0  0
   -6.3601   -6.6563    2.9558 H   0  0  0  0  0
   -4.8764   -4.7029    2.9151 H   0  0  0  0  0
   -4.7225   -1.3718    3.1653 H   0  0  0  0  0
   -7.2204   -4.1157    0.1247 H   0  0  0  0  0
   -7.3111   -3.0779    1.3869 H   0  0  0  0  0
   -9.4978   -6.5556    1.7355 H   0  0  0  0  0
   -4.0600   -6.3882   -1.7978 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 23  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>
CHEMBL3890112

>  <PubChem CID>
134129940

>  <Formula>
C15H15ClFNO6

>  <Molecular Weight>
359.734000

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

>  <XlogP>
-2.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C15H15ClFNO6/c16-6-2-1-5(3-7(6)17)4-24-12-11(19)8-9(13(20)21)10(8)15(12,18)14(22)23/h1-3,8-12,19H,4,18H2,(H,20,21)(H,22,23)/t8-,9-,10-,11+,12+,15+/m0/s1

>  <InChI Key>
IGEOMAUWSLBELS-AFJGUQMISA-N

