
 CHEMBL3616856

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.0694    1.3812    0.4630 C   0  0  0  0  0
   -0.3078    1.1191   -0.1840 C   0  0  0  0  0
   -0.5238   -0.3756   -0.1384 C   0  0  0  0  0
   -0.5570   -1.2022    1.1300 C   0  0  0  0  0
    0.7283   -1.0409    0.3405 C   0  0  0  0  0
    1.7828    0.0148    0.5664 C   0  0  0  0  0
    2.9036   -0.0417   -0.5052 C   0  0  0  0  0
    2.8620   -0.5895   -1.5947 O   0  0  0  0  0
    4.0169    0.6363   -0.1304 O   0  0  0  0  0
    2.3805   -0.2087    1.8982 N   0  0  0  0  0
   -0.7415   -0.6596    2.4857 C   0  0  0  0  0
   -0.4743    0.4753    2.8477 O   0  0  0  0  0
   -1.2288   -1.5696    3.3492 O   0  0  0  0  0
   -0.3269    1.6621   -1.9226 S   0  0  0  0  0
   -0.2681    3.3838   -1.6896 C   0  0  0  0  0
    0.5577    4.1575   -2.3973 N   0  0  0  0  0
    0.3094    5.3673   -1.8780 N   0  0  0  0  0
   -0.6326    5.3051   -0.8947 C   0  0  0  0  0
   -1.0082    4.0449   -0.7488 N   0  0  0  0  0
   -1.0623    6.5341   -0.1919 C   0  0  0  0  0
   -2.3127    6.9198   -0.5470 F   0  0  0  0  0
   -1.0457    6.4006    1.1569 F   0  0  0  0  0
   -0.2394    7.5784   -0.4885 F   0  0  0  0  0
    1.6726    2.1275   -0.0677 H   0  0  0  0  0
    0.9090    1.8229    1.4536 H   0  0  0  0  0
   -1.1100    1.6260    0.3615 H   0  0  0  0  0
   -1.0626   -0.7843   -0.9852 H   0  0  0  0  0
   -1.0286   -2.1781    1.0204 H   0  0  0  0  0
    1.0975   -1.9187   -0.1772 H   0  0  0  0  0
    4.6254    0.4929   -0.8865 H   0  0  0  0  0
    1.7430    0.1594    2.6069 H   0  0  0  0  0
    3.2127    0.3853    1.9574 H   0  0  0  0  0
   -1.2698   -1.0923    4.2039 H   0  0  0  0  0
    0.8152    6.1754   -2.2280 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 26  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  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 30  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 33  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 34  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3616856

>  <PubChem CID>
90098428

>  <Formula>
C11H11F3N4O4S

>  <Molecular Weight>
352.288000

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

>  <XlogP>
-2.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

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

>  <InChI Std. ID>
InChI=1S/C11H11F3N4O4S/c12-11(13,14)7-16-9(18-17-7)23-2-1-10(15,8(21)22)5-3(2)4(5)6(19)20/h2-5H,1,15H2,(H,19,20)(H,21,22)(H,16,17,18)/t2-,3-,4-,5-,10-/m0/s1

>  <InChI Key>
HHUBIRLCPJRLDB-CWOZVJDESA-N

