
 CHEMBL3616850

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.6539    0.9456    0.5016 C   0  0  0  0  0
    0.2875    0.8242   -0.2079 C   0  0  0  0  0
   -0.2010   -0.5838    0.0449 C   0  0  0  0  0
   -0.5612   -1.1193    1.4140 C   0  0  0  0  0
    0.8248   -1.3354    0.8348 C   0  0  0  0  0
    2.0256   -0.4489    1.0535 C   0  0  0  0  0
    3.2745   -0.9553    0.2898 C   0  0  0  0  0
    3.3051   -1.7056   -0.6711 O   0  0  0  0  0
    4.4312   -0.4315    0.7728 O   0  0  0  0  0
    2.3248   -0.4252    2.4996 N   0  0  0  0  0
   -0.8290   -0.2692    2.5881 C   0  0  0  0  0
   -0.3168    0.8142    2.8174 O   0  0  0  0  0
   -1.7169   -0.8195    3.4366 O   0  0  0  0  0
    0.4172    1.0755   -2.0069 S   0  0  0  0  0
    0.8258    2.7653   -2.1182 C   0  0  0  0  0
    0.9820    3.5625   -1.0575 N   0  0  0  0  0
    1.3491    4.7174   -1.6332 N   0  0  0  0  0
    1.3956    4.6016   -2.9896 C   0  0  0  0  0
    1.0667    3.3691   -3.3238 N   0  0  0  0  0
    1.7871    5.7436   -3.8387 C   0  0  0  0  0
    0.7870    6.6637   -3.9013 F   0  0  0  0  0
    2.8519    6.3967   -3.2939 F   0  0  0  0  0
    2.4438    1.3454   -0.1464 H   0  0  0  0  0
    1.5614    1.6809    1.3108 H   0  0  0  0  0
   -0.4360    1.5413    0.1944 H   0  0  0  0  0
   -0.6857   -1.0651   -0.7959 H   0  0  0  0  0
   -1.1923   -2.0066    1.4039 H   0  0  0  0  0
    1.0807   -2.3481    0.5464 H   0  0  0  0  0
    5.1177   -0.8509    0.2141 H   0  0  0  0  0
    1.6590    0.2071    2.9536 H   0  0  0  0  0
    3.2342    0.0329    2.6093 H   0  0  0  0  0
   -1.7769   -0.1749    4.1715 H   0  0  0  0  0
    1.5665    5.5233   -1.0554 H   0  0  0  0  0
    2.0489    5.4358   -4.8541 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 25  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 29  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 20 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3616850

>  <PubChem CID>
71137034

>  <Formula>
C11H12F2N4O4S

>  <Molecular Weight>
334.298000

>  <IUPAC Name>
(1R,2S,4R,5R,6R)-2-amino-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

>  <XlogP>
-2.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1C(C2C(C2C1(C(=O)O)N)C(=O)O)SC3=NNC(=N3)C(F)F

>  <Isomeric SMILES>
C1[C@H]([C@H]2[C@@H]([C@H]2[C@@]1(C(=O)O)N)C(=O)O)SC3=NNC(=N3)C(F)F

>  <InChI Std. ID>
InChI=1S/C11H12F2N4O4S/c12-6(13)7-15-10(17-16-7)22-2-1-11(14,9(20)21)5-3(2)4(5)8(18)19/h2-6H,1,14H2,(H,18,19)(H,20,21)(H,15,16,17)/t2-,3+,4+,5+,11+/m1/s1

>  <InChI Key>
HQTAUDRHEUIJTC-JVIRPSFQSA-N

