
 CHEMBL1630080

 35 37  0  0  0  0  0  0  0  0999 V2000
    3.7063    0.3716   -3.8133 C   0  0  0  0  0
    3.1194   -0.9944   -3.7047 C   0  0  0  0  0
    2.8804   -1.7328   -2.5913 C   0  0  0  0  0
    2.2012   -3.3548   -2.9857 S   0  0  0  0  0
    2.2750   -2.9452   -4.6582 C   0  0  0  0  0
    1.9776   -3.5234   -5.7875 N   0  0  0  0  0
    2.3042   -2.6024   -6.7799 N   0  0  0  0  0
    2.7825   -1.5180   -6.1933 C   0  0  0  0  0
    2.7727   -1.6975   -4.8456 N   0  0  0  0  0
    3.1674   -1.3690   -1.1510 C   0  0  0  0  0
    1.8985   -1.3467   -0.3001 C   0  0  0  0  0
    4.0660   -2.3338   -0.5680 O   0  0  0  0  0
    5.3679   -2.2179   -0.9456 C   0  0  0  0  0
    5.7926   -1.3214   -1.6568 O   0  0  0  0  0
    6.0601   -3.2624   -0.4063 N   0  0  0  0  0
    7.4138   -3.5937   -0.5841 C   0  0  0  0  0
    8.2873   -2.8761   -1.4021 C   0  0  0  0  0
    9.6118   -3.2872   -1.5268 C   0  0  0  0  0
   10.0895   -4.4021   -0.8492 C   0  0  0  0  0
    9.2258   -5.1239   -0.0311 C   0  0  0  0  0
    7.8930   -4.7217    0.0982 C   0  0  0  0  0
   10.4432   -2.5963   -2.3185 F   0  0  0  0  0
    4.0154    0.7780   -2.8476 H   0  0  0  0  0
    2.9766    1.0651   -4.2439 H   0  0  0  0  0
    4.5917    0.3589   -4.4581 H   0  0  0  0  0
    3.1311   -0.6229   -6.6864 H   0  0  0  0  0
    3.6148   -0.3720   -1.0689 H   0  0  0  0  0
    1.4616   -2.3458   -0.1927 H   0  0  0  0  0
    1.1444   -0.6735   -0.7198 H   0  0  0  0  0
    2.1354   -1.0088    0.7154 H   0  0  0  0  0
    5.4916   -3.8721    0.1662 H   0  0  0  0  0
    7.9777   -2.0013   -1.9625 H   0  0  0  0  0
   11.1270   -4.6988   -0.9659 H   0  0  0  0  0
    9.5862   -5.9992    0.5039 H   0  0  0  0  0
    7.2359   -5.3031    0.7406 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 33  1  0  0  0
 20 21  2  0  0  0
 20 34  1  0  0  0
 21 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1630080

>  <PubChem CID>
53316688

>  <Formula>
C14H13FN4O2S

>  <Molecular Weight>
320.342000

>  <IUPAC Name>
[(1R)-1-(5-methyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl)ethyl] N-(3-fluorophenyl)carbamate

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(SC2=NN=CN12)C(C)OC(=O)NC3=CC(=CC=C3)F

>  <Isomeric SMILES>
CC1=C(SC2=NN=CN12)[C@@H](C)OC(=O)NC3=CC(=CC=C3)F

>  <InChI Std. ID>
InChI=1S/C14H13FN4O2S/c1-8-12(22-13-18-16-7-19(8)13)9(2)21-14(20)17-11-5-3-4-10(15)6-11/h3-7,9H,1-2H3,(H,17,20)/t9-/m1/s1

>  <InChI Key>
HXUSUWGGPOJXNZ-SECBINFHSA-N

