
 CHEMBL1836319

 50 52  0  0  0  0  0  0  0  0999 V2000
    9.0211   -2.3482    4.3290 C   0  0  0  0  0
    7.5348   -1.4436    4.7113 S   0  0  0  0  0
    6.4987   -1.8455    3.7880 O   0  0  0  0  0
    7.3497   -1.4949    6.1441 O   0  0  0  0  0
    7.9792    0.1345    4.3547 N   0  0  0  0  0
    8.1358    0.5282    2.9507 C   0  0  0  0  0
    8.4448    2.0226    2.8903 C   0  0  0  0  0
    8.5040    2.5304    1.4487 C   0  0  0  0  0
    8.9296    3.9978    1.4055 C   0  0  0  0  0
    8.9446    4.5463   -0.0230 C   0  0  0  0  0
    9.4271    5.9168   -0.0255 N   0  0  0  0  0
   10.7611    6.1434   -0.0254 C   0  0  0  0  0
   11.6717    5.3033   -0.4607 N   0  0  0  0  0
   12.9307    5.8455   -0.3053 C   0  0  0  0  0
   12.9710    7.1075    0.2566 C   0  0  0  0  0
   11.3807    7.6287    0.5969 S   0  0  0  0  0
   14.1672    7.9662    0.4964 C   0  0  0  0  0
   15.1891    7.3374    1.4496 C   0  0  0  0  0
   15.3269    5.8100    1.4176 C   0  0  0  0  0
   15.3170    5.1801    0.0427 C   0  0  0  0  0
   14.1356    5.1506   -0.7362 C   0  0  0  0  0
   14.1248    4.4764   -1.9625 C   0  0  0  0  0
   15.2837    3.8649   -2.4213 C   0  0  0  0  0
   16.4584    3.9045   -1.6799 C   0  0  0  0  0
   16.4760    4.5556   -0.4461 C   0  0  0  0  0
   15.2736    3.2325   -3.6022 F   0  0  0  0  0
    9.8385   -1.9562    4.9379 H   0  0  0  0  0
    9.2420   -2.2560    3.2650 H   0  0  0  0  0
    8.8470   -3.3974    4.5786 H   0  0  0  0  0
    8.6174    0.5404    5.0387 H   0  0  0  0  0
    7.2126    0.3171    2.4013 H   0  0  0  0  0
    8.9577   -0.0316    2.4943 H   0  0  0  0  0
    9.4018    2.2145    3.3923 H   0  0  0  0  0
    7.6823    2.5841    3.4449 H   0  0  0  0  0
    7.5204    2.4140    0.9781 H   0  0  0  0  0
    9.2145    1.9268    0.8712 H   0  0  0  0  0
    9.9254    4.0966    1.8557 H   0  0  0  0  0
    8.2483    4.6013    2.0188 H   0  0  0  0  0
    7.9244    4.5407   -0.4242 H   0  0  0  0  0
    9.5419    3.9067   -0.6843 H   0  0  0  0  0
    8.8570    6.5758    0.4924 H   0  0  0  0  0
   14.6523    8.1538   -0.4710 H   0  0  0  0  0
   13.8829    8.9532    0.8812 H   0  0  0  0  0
   16.1668    7.7918    1.2433 H   0  0  0  0  0
   14.9391    7.6253    2.4793 H   0  0  0  0  0
   16.2494    5.5374    1.9469 H   0  0  0  0  0
   14.5228    5.3527    2.0103 H   0  0  0  0  0
   13.2243    4.4378   -2.5691 H   0  0  0  0  0
   17.3502    3.4192   -2.0641 H   0  0  0  0  0
   17.3955    4.5622    0.1352 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 21  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1836319

>  <PubChem CID>
9908801

>  <Formula>
C18H24FN3O2S2

>  <Molecular Weight>
397.527000

>  <IUPAC Name>
N-[5-[(9-fluoro-5,6-dihydro-4H-benzo[2,3]cyclohepta[2,4-b][1,3]thiazol-2-yl)amino]pentyl]methanesulfonamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CS(=O)(=O)NCCCCCNC1=NC2=C(S1)CCCC3=C2C=C(C=C3)F

>  <Isomeric SMILES>
CS(=O)(=O)NCCCCCNC1=NC2=C(S1)CCCC3=C2C=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C18H24FN3O2S2/c1-26(23,24)21-11-4-2-3-10-20-18-22-17-15-12-14(19)9-8-13(15)6-5-7-16(17)25-18/h8-9,12,21H,2-7,10-11H2,1H3,(H,20,22)

>  <InChI Key>
BEXYVJZINGOUCZ-UHFFFAOYSA-N

