
 CHEMBL312169

 55 58  0  0  0  0  0  0  0  0999 V2000
    2.4336    6.8485   -1.4160 C   0  0  0  0  0
    2.9664    6.1813   -0.2789 O   0  0  0  0  0
    3.5961    4.9495   -0.6364 C   0  0  0  0  0
    4.0609    4.2618    0.6355 C   0  0  0  0  0
    4.8817    3.0365    0.3076 C   0  0  0  0  0
    4.3476    1.9252    0.3477 O   0  0  0  0  0
    6.2064    3.2065   -0.0901 N   0  0  0  0  0
    6.9996    1.9991   -0.3237 C   0  0  0  0  0
    8.0307    2.1953   -1.4324 C   0  0  0  0  0
    8.8993    3.4473   -1.2295 C   0  0  0  0  0
    7.9881    4.6616   -0.9988 C   0  0  0  0  0
    6.9708    4.4380    0.1157 C   0  0  0  0  0
    9.9289    3.2873   -0.0905 C   0  0  0  0  0
   10.9928    2.3674   -0.4642 N   0  0  0  0  0
   11.9491    2.7863   -1.3252 C   0  0  0  0  0
   12.2545    4.0389   -1.5606 N   0  0  0  0  0
   13.2294    4.1473   -2.5478 C   0  0  0  0  0
   13.6256    2.9343   -3.0735 C   0  0  0  0  0
   12.8399    1.6501   -2.2526 S   0  0  0  0  0
   14.5534    2.6512   -4.1990 C   0  0  0  0  0
   14.3545    3.7002   -5.2804 C   0  0  0  0  0
   15.0887    4.8795   -4.9711 O   0  0  0  0  0
   14.5611    5.7451   -4.0508 C   0  0  0  0  0
   13.7251    5.4683   -2.9507 C   0  0  0  0  0
   13.3580    6.5503   -2.1208 C   0  0  0  0  0
   13.8071    7.8424   -2.3693 C   0  0  0  0  0
   14.6341    8.1098   -3.4441 C   0  0  0  0  0
   15.0117    7.0609   -4.2776 C   0  0  0  0  0
   13.4459    8.8385   -1.5504 F   0  0  0  0  0
    1.9699    7.7807   -1.0823 H   0  0  0  0  0
    1.6693    6.2318   -1.8988 H   0  0  0  0  0
    3.2298    7.0886   -2.1273 H   0  0  0  0  0
    4.4359    5.1589   -1.3084 H   0  0  0  0  0
    2.8838    4.3090   -1.1700 H   0  0  0  0  0
    3.1882    3.9488    1.2222 H   0  0  0  0  0
    4.6072    4.9389    1.2987 H   0  0  0  0  0
    6.3513    1.1579   -0.5914 H   0  0  0  0  0
    7.4835    1.7371    0.6244 H   0  0  0  0  0
    8.6507    1.2969   -1.5243 H   0  0  0  0  0
    7.4952    2.3000   -2.3856 H   0  0  0  0  0
    9.4432    3.6274   -2.1662 H   0  0  0  0  0
    8.5864    5.5548   -0.7841 H   0  0  0  0  0
    7.4437    4.8673   -1.9305 H   0  0  0  0  0
    7.4658    4.3563    1.0899 H   0  0  0  0  0
    6.3170    5.3100    0.1617 H   0  0  0  0  0
    9.4524    2.9070    0.8189 H   0  0  0  0  0
   10.3544    4.2619    0.1805 H   0  0  0  0  0
   10.7356    1.3884   -0.5131 H   0  0  0  0  0
   15.5863    2.6579   -3.8325 H   0  0  0  0  0
   14.3490    1.6619   -4.6240 H   0  0  0  0  0
   14.7779    3.3203   -6.2174 H   0  0  0  0  0
   13.3001    3.9318   -5.4854 H   0  0  0  0  0
   12.7269    6.3947   -1.2491 H   0  0  0  0  0
   14.9843    9.1211   -3.6241 H   0  0  0  0  0
   15.6680    7.2644   -5.1221 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
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 11 12  1  0  0  0
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 11 43  1  0  0  0
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 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 48  1  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 24  1  0  0  0
 18 20  1  0  0  0
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 20 21  1  0  0  0
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 22 23  1  0  0  0
 23 28  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL312169

>  <PubChem CID>
44460712

>  <Formula>
C21H26FN3O3S

>  <Molecular Weight>
419.515000

>  <IUPAC Name>
1-[4-[[(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]piperidin-1-yl]-3-methoxypropan-1-one

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COCCC(=O)N1CCC(CC1)CNC2=NC3=C(S2)CCOC4=C3C=C(C=C4)F

>  <Isomeric SMILES>
COCCC(=O)N1CCC(CC1)CNC2=NC3=C(S2)CCOC4=C3C=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C21H26FN3O3S/c1-27-10-7-19(26)25-8-4-14(5-9-25)13-23-21-24-20-16-12-15(22)2-3-17(16)28-11-6-18(20)29-21/h2-3,12,14H,4-11,13H2,1H3,(H,23,24)

>  <InChI Key>
BFUXHQZRBIKVED-UHFFFAOYSA-N

