
 CHEMBL3616857

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.9417    1.4271    0.2364 C   0  0  0  0  0
   -0.5784    1.1952    0.1335 C   0  0  0  0  0
   -0.7798   -0.2599   -0.1857 C   0  0  0  0  0
   -0.6227   -1.3667    0.8316 C   0  0  0  0  0
    0.5376   -0.9724   -0.0681 C   0  0  0  0  0
    1.6248    0.0355    0.2419 C   0  0  0  0  0
    2.7629    0.0362   -0.8179 C   0  0  0  0  0
    2.8162   -0.5694   -1.8776 O   0  0  0  0  0
    3.8080    0.8197   -0.4423 O   0  0  0  0  0
    2.2266   -0.3010    1.5471 N   0  0  0  0  0
   -0.6707   -1.1332    2.2850 C   0  0  0  0  0
   -0.2444   -0.1447    2.8625 O   0  0  0  0  0
   -1.2624   -2.1388    2.9565 O   0  0  0  0  0
   -1.4082    2.3265   -1.0102 S   0  0  0  0  0
   -0.7526    1.8952   -2.5618 C   0  0  0  0  0
   -1.1875    2.4724   -3.6843 N   0  0  0  0  0
   -0.4707    1.8284   -4.6184 N   0  0  0  0  0
    0.3631    0.9086   -4.0561 C   0  0  0  0  0
    0.2139    0.9478   -2.7466 N   0  0  0  0  0
    1.2309    0.0514   -4.8896 C   0  0  0  0  0
    0.5138   -0.9702   -5.4327 F   0  0  0  0  0
    1.7161    0.7598   -5.9491 F   0  0  0  0  0
    1.3277    2.0500   -0.5798 H   0  0  0  0  0
    1.1679    1.9913    1.1508 H   0  0  0  0  0
   -1.0332    1.4119    1.1051 H   0  0  0  0  0
   -1.4148   -0.4676   -1.0370 H   0  0  0  0  0
   -1.0964   -2.3082    0.5569 H   0  0  0  0  0
    0.8141   -1.6818   -0.8395 H   0  0  0  0  0
    4.4631    0.6870   -1.1580 H   0  0  0  0  0
    1.5652   -0.0413    2.2868 H   0  0  0  0  0
    3.0248    0.3243    1.6850 H   0  0  0  0  0
   -1.2186   -1.8621    3.8947 H   0  0  0  0  0
   -0.5979    2.0576   -5.5991 H   0  0  0  0  0
    2.0741   -0.3647   -4.3364 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>
CHEMBL3616857

>  <PubChem CID>
71131322

>  <Formula>
C11H12F2N4O4S

>  <Molecular Weight>
334.298000

>  <IUPAC Name>
(1R,2S,4S,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-/m0/s1

>  <InChI Key>
HQTAUDRHEUIJTC-CUQKDWFASA-N

