
 CHEMBL2204347

 55 58  0  0  0  0  0  0  0  0999 V2000
    1.3554    2.6443   -0.5860 C   0  0  0  0  0
    2.4466    3.0385    0.2691 N   0  0  0  0  0
    3.7334    2.6285   -0.0064 C   0  0  0  0  0
    3.9924    1.8755   -0.9401 O   0  0  0  0  0
    4.7927    3.1629    0.9604 C   0  0  0  0  0
    4.7465    2.2959    2.2353 C   0  0  0  0  0
    5.6149    2.7548    3.3878 C   0  0  0  0  0
    5.2582    3.9252    4.0852 C   0  0  0  0  0
    6.0363    4.4004    5.1441 C   0  0  0  0  0
    7.1763    3.7064    5.5370 C   0  0  0  0  0
    7.5383    2.5383    4.8688 C   0  0  0  0  0
    6.7675    2.0639    3.8010 C   0  0  0  0  0
    7.2966    0.6058    3.0379 Cl  0  0  0  0  0
    6.1431    3.1510    0.2053 C   0  0  0  0  0
    7.3138    3.7626    0.8691 N   0  0  0  0  0
    7.1135    5.1738    1.2019 C   0  0  0  0  0
    8.3115    5.7136    1.9771 C   0  0  0  0  0
    9.6391    5.5689    1.2173 C   0  0  0  0  0
    9.7702    4.1556    0.6302 C   0  0  0  0  0
    8.4936    3.6043   -0.0010 C   0  0  0  0  0
    9.8461    6.7054    0.2135 C   0  0  0  0  0
   10.6347    7.8255    0.4505 C   0  0  0  0  0
   11.4387    7.9517    1.7028 C   0  0  0  0  0
   10.9526    6.9530    2.7530 C   0  0  0  0  0
   10.7449    5.6605    2.1730 O   0  0  0  0  0
   10.5855    8.7640   -0.6238 C   0  0  0  0  0
    9.7793    8.3153   -1.6352 C   0  0  0  0  0
    9.0964    6.8025   -1.3235 S   0  0  0  0  0
    9.5670    8.9963   -2.7312 F   0  0  0  0  0
    1.2320    1.5591   -0.5331 H   0  0  0  0  0
    1.5790    2.9316   -1.6170 H   0  0  0  0  0
    0.4441    3.1425   -0.2493 H   0  0  0  0  0
    2.2694    3.6865    1.0246 H   0  0  0  0  0
    4.5139    4.1972    1.1943 H   0  0  0  0  0
    4.9477    1.2518    1.9718 H   0  0  0  0  0
    3.7148    2.2712    2.6156 H   0  0  0  0  0
    4.3730    4.4864    3.7953 H   0  0  0  0  0
    5.7541    5.3144    5.6602 H   0  0  0  0  0
    7.7855    4.0723    6.3591 H   0  0  0  0  0
    8.4295    1.9991    5.1805 H   0  0  0  0  0
    5.9962    3.6400   -0.7688 H   0  0  0  0  0
    6.3913    2.1030   -0.0136 H   0  0  0  0  0
    6.2418    5.3028    1.8483 H   0  0  0  0  0
    6.9144    5.7714    0.3065 H   0  0  0  0  0
    8.3883    5.1817    2.9352 H   0  0  0  0  0
    8.1162    6.7611    2.2385 H   0  0  0  0  0
   10.0670    3.4657    1.4339 H   0  0  0  0  0
   10.5904    4.1137   -0.0985 H   0  0  0  0  0
    8.3190    4.0670   -0.9784 H   0  0  0  0  0
    8.6592    2.5367   -0.1958 H   0  0  0  0  0
   12.4850    7.7366    1.4541 H   0  0  0  0  0
   11.3910    8.9698    2.1036 H   0  0  0  0  0
   11.7145    6.8469    3.5327 H   0  0  0  0  0
   10.0390    7.2977    3.2480 H   0  0  0  0  0
   11.1132    9.7080   -0.6584 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
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
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 17 46  1  0  0  0
 18 25  1  0  0  0
 18 21  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
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 20 50  1  0  0  0
 21 22  2  0  0  0
 21 28  1  0  0  0
 22 23  1  0  0  0
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 23 24  1  0  0  0
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 24 25  1  0  0  0
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 27 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2204347

>  <PubChem CID>
52951809

>  <Formula>
C22H26ClFN2O2S

>  <Molecular Weight>
436.970000

>  <IUPAC Name>
(2S)-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@@H](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)/t17-/m0/s1

>  <InChI Key>
BFXFATDFGYSQHY-KRWDZBQOSA-N

