
 CHEMBL3616849

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.9359    1.3108    0.3061 C   0  0  0  0  0
   -0.5457    1.0760   -0.0616 C   0  0  0  0  0
   -0.7380   -0.4087   -0.1918 C   0  0  0  0  0
   -0.6028   -1.3745    0.9637 C   0  0  0  0  0
    0.5719   -1.0993    0.0389 C   0  0  0  0  0
    1.6528   -0.0637    0.2488 C   0  0  0  0  0
    2.7096   -0.0437   -0.8923 C   0  0  0  0  0
    2.7105   -0.6766   -1.9378 O   0  0  0  0  0
    3.7409    0.7949   -0.6137 O   0  0  0  0  0
    2.3578   -0.3925    1.5044 N   0  0  0  0  0
   -0.7019   -0.9390    2.3689 C   0  0  0  0  0
   -0.1193    0.0103    2.8649 O   0  0  0  0  0
   -1.5522   -1.6959    3.0877 O   0  0  0  0  0
   -1.0964    2.0026   -1.5201 S   0  0  0  0  0
   -0.0600    1.3771   -2.7627 C   0  0  0  0  0
   -0.1992    0.1437   -3.2509 N   0  0  0  0  0
    0.8368    0.0696   -4.0987 N   0  0  0  0  0
    1.5215    1.2475   -4.1506 C   0  0  0  0  0
    0.9729    2.0946   -3.2949 N   0  0  0  0  0
    2.6975    1.3882   -5.0339 C   0  0  0  0  0
    2.4716    2.2486   -6.0583 F   0  0  0  0  0
    3.7966    1.8297   -4.3705 F   0  0  0  0  0
    3.0394    0.1988   -5.6016 F   0  0  0  0  0
    1.4217    2.0640   -0.3252 H   0  0  0  0  0
    0.9805    1.7316    1.3193 H   0  0  0  0  0
   -1.1747    1.4425    0.7575 H   0  0  0  0  0
   -1.3896   -0.7233   -0.9968 H   0  0  0  0  0
   -1.0762   -2.3427    0.8055 H   0  0  0  0  0
    0.8670   -1.9038   -0.6244 H   0  0  0  0  0
    4.3448    0.7034   -1.3793 H   0  0  0  0  0
    1.7371   -0.1687    2.2896 H   0  0  0  0  0
    3.1372    0.2638    1.5980 H   0  0  0  0  0
   -1.5295   -1.3033    3.9838 H   0  0  0  0  0
    1.0392   -0.8070   -4.5706 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>
CHEMBL3616849

>  <PubChem CID>
71137010

>  <Formula>
C11H11F3N4O4S

>  <Molecular Weight>
352.288000

>  <IUPAC Name>
(1R,2S,4R,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+/m1/s1

>  <InChI Key>
HHUBIRLCPJRLDB-UESLGPDASA-N

