
 CHEMBL2088058

 55 58  0  0  0  0  0  0  0  0999 V2000
    0.8275    2.0689   -0.3533 C   0  0  0  0  0
    2.0319    2.2849    0.4056 N   0  0  0  0  0
    3.2673    2.0308   -0.1549 C   0  0  0  0  0
    3.4016    1.5097   -1.2582 O   0  0  0  0  0
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    6.8880    0.5863    2.6086 C   0  0  0  0  0
    8.0014    0.7001    3.4431 C   0  0  0  0  0
    8.0394    1.6881    4.4216 C   0  0  0  0  0
    6.9489    2.5407    4.5862 C   0  0  0  0  0
    5.8215    2.4126    3.7668 C   0  0  0  0  0
    4.4803    3.4557    4.0908 Cl  0  0  0  0  0
    5.6658    2.6933   -0.1746 C   0  0  0  0  0
    6.8213    3.3923    0.4396 N   0  0  0  0  0
    6.4624    4.7235    0.9394 C   0  0  0  0  0
    7.6489    5.4017    1.6154 C   0  0  0  0  0
    8.8691    5.5378    0.6956 C   0  0  0  0  0
    9.1488    4.2027   -0.0105 C   0  0  0  0  0
    7.9086    3.4908   -0.5511 C   0  0  0  0  0
    8.7554    6.7489   -0.2355 C   0  0  0  0  0
    9.3972    7.9643   -0.0255 C   0  0  0  0  0
   10.3526    8.1421    1.1084 C   0  0  0  0  0
   10.1361    7.0475    2.1522 C   0  0  0  0  0
   10.0562    5.7616    1.5249 O   0  0  0  0  0
    9.0406    8.9464   -0.9978 C   0  0  0  0  0
    8.1598    8.4372   -1.9138 C   0  0  0  0  0
    7.7737    6.8168   -1.6382 S   0  0  0  0  0
    7.6734    9.1419   -2.9016 F   0  0  0  0  0
   -0.0332    2.3200    0.2712 H   0  0  0  0  0
    0.7735    1.0214   -0.6645 H   0  0  0  0  0
    0.8430    2.7082   -1.2405 H   0  0  0  0  0
    1.9751    2.8094    1.2655 H   0  0  0  0  0
    4.1495    3.3519    1.2305 H   0  0  0  0  0
    4.7295    0.3417    1.2495 H   0  0  0  0  0
    3.7138    1.1835    2.3695 H   0  0  0  0  0
    6.8907   -0.1814    1.8378 H   0  0  0  0  0
    8.8435    0.0235    3.3179 H   0  0  0  0  0
    8.9143    1.7909    5.0575 H   0  0  0  0  0
    6.9831    3.3044    5.3587 H   0  0  0  0  0
    5.3343    3.2725   -1.0489 H   0  0  0  0  0
    6.0134    1.7261   -0.5635 H   0  0  0  0  0
    5.6831    4.6541    1.7003 H   0  0  0  0  0
    6.0487    5.3489    0.1419 H   0  0  0  0  0
    7.9315    4.8244    2.5070 H   0  0  0  0  0
    7.3244    6.3801    1.9916 H   0  0  0  0  0
    9.6380    3.5229    0.7030 H   0  0  0  0  0
    9.8785    4.3400   -0.8193 H   0  0  0  0  0
    7.5580    3.9806   -1.4656 H   0  0  0  0  0
    8.2148    2.4791   -0.8477 H   0  0  0  0  0
   11.3704    8.0661    0.7065 H   0  0  0  0  0
   10.2439    9.1299    1.5685 H   0  0  0  0  0
   10.9867    7.0282    2.8417 H   0  0  0  0  0
    9.2411    7.2336    2.7551 H   0  0  0  0  0
    9.4074    9.9639   -1.0280 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
  2 33  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
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 18 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2088058

>  <PubChem CID>
70684841

>  <Formula>
C22H26ClFN2O2S

>  <Molecular Weight>
436.970000

>  <IUPAC Name>
2-[(2-chlorophenyl)methyl]-3-(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-N-methylpropanamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CNC(=O)C(CC1=CC=CC=C1Cl)CN2CCC3(CC2)C4=C(CCO3)C=C(S4)F

>  <Isomeric SMILES>
CNC(=O)C(CC1=CC=CC=C1Cl)CN2CCC3(CC2)C4=C(CCO3)C=C(S4)F

>  <InChI Std. ID>
InChI=1S/C22H26ClFN2O2S/c1-25-21(27)17(12-15-4-2-3-5-18(15)23)14-26-9-7-22(8-10-26)20-16(6-11-28-22)13-19(24)29-20/h2-5,13,17H,6-12,14H2,1H3,(H,25,27)

>  <InChI Key>
BFXFATDFGYSQHY-UHFFFAOYSA-N

