
 CHEMBL83255

 50 53  0  0  0  0  0  0  0  0999 V2000
   10.5366    2.4596   -3.0519 C   0  0  0  0  0
    9.3277    1.6308   -2.6958 C   0  0  0  0  0
    9.3518    0.4085   -2.8500 O   0  0  0  0  0
    8.2047    2.3105   -2.2226 N   0  0  0  0  0
    8.2818    3.6747   -1.6948 C   0  0  0  0  0
    6.9456    4.4023   -1.7892 C   0  0  0  0  0
    5.7962    3.6060   -1.1532 C   0  0  0  0  0
    5.7494    2.2175   -1.8088 C   0  0  0  0  0
    7.0920    1.4896   -1.7492 C   0  0  0  0  0
    5.8981    3.4937    0.3796 C   0  0  0  0  0
    5.9235    4.8092    0.9830 N   0  0  0  0  0
    6.9612    5.2129    1.7426 C   0  0  0  0  0
    8.0503    4.5139    1.9634 N   0  0  0  0  0
    8.9016    5.2070    2.7977 C   0  0  0  0  0
    8.4826    6.4757    3.1507 C   0  0  0  0  0
    6.9358    6.7681    2.4882 S   0  0  0  0  0
    9.2257    7.4954    3.9457 C   0  0  0  0  0
    9.5394    7.0473    5.3765 C   0  0  0  0  0
    9.7555    5.5463    5.6045 C   0  0  0  0  0
   10.6205    4.8471    4.5789 C   0  0  0  0  0
   10.1662    4.6469    3.2525 C   0  0  0  0  0
   10.9413    3.9037    2.3554 C   0  0  0  0  0
   12.1643    3.3897    2.7639 C   0  0  0  0  0
   12.6342    3.5940    4.0555 C   0  0  0  0  0
   11.8625    4.3173    4.9651 C   0  0  0  0  0
   12.9074    2.6881    1.8979 F   0  0  0  0  0
   10.9361    2.9542   -2.1629 H   0  0  0  0  0
   10.2770    3.1919   -3.8206 H   0  0  0  0  0
   11.3161    1.8063   -3.4559 H   0  0  0  0  0
    9.0285    4.2564   -2.2415 H   0  0  0  0  0
    8.6281    3.6053   -0.6582 H   0  0  0  0  0
    7.0323    5.3992   -1.3440 H   0  0  0  0  0
    6.7093    4.5623   -2.8499 H   0  0  0  0  0
    4.8580    4.1269   -1.3878 H   0  0  0  0  0
    4.9720    1.5992   -1.3452 H   0  0  0  0  0
    5.4658    2.3400   -2.8625 H   0  0  0  0  0
    7.3262    1.1801   -0.7242 H   0  0  0  0  0
    7.0225    0.5737   -2.3471 H   0  0  0  0  0
    6.7609    2.8868    0.6747 H   0  0  0  0  0
    5.0160    2.9637    0.7579 H   0  0  0  0  0
    5.0915    5.3819    0.9144 H   0  0  0  0  0
   10.1705    7.7074    3.4266 H   0  0  0  0  0
    8.6880    8.4507    3.9790 H   0  0  0  0  0
   10.4275    7.5965    5.7158 H   0  0  0  0  0
    8.7218    7.3684    6.0352 H   0  0  0  0  0
   10.1824    5.4117    6.6070 H   0  0  0  0  0
    8.7853    5.0329    5.6453 H   0  0  0  0  0
   10.6016    3.7253    1.3393 H   0  0  0  0  0
   13.5923    3.1765    4.3493 H   0  0  0  0  0
   12.2286    4.4492    5.9812 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  4  1  0  0  0
  2  3  2  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 10  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 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>
CHEMBL83255

>  <PubChem CID>
9799669

>  <Formula>
C20H24FN3OS

>  <Molecular Weight>
373.490000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)N1CCC(CC1)CNC2=NC3=C(S2)CCCC4=C3C=C(C=C4)F

>  <Isomeric SMILES>
CC(=O)N1CCC(CC1)CNC2=NC3=C(S2)CCCC4=C3C=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C20H24FN3OS/c1-13(25)24-9-7-14(8-10-24)12-22-20-23-19-17-11-16(21)6-5-15(17)3-2-4-18(19)26-20/h5-6,11,14H,2-4,7-10,12H2,1H3,(H,22,23)

>  <InChI Key>
GMCCBRBEVQXKMD-UHFFFAOYSA-N

