
 CHEMBL2088048

 55 58  0  0  0  0  0  0  0  0999 V2000
    5.9729   -0.0121   -0.2139 C   0  0  0  0  0
    5.3533    1.2073   -0.5986 O   0  0  0  0  0
    4.8200    1.9057    0.5292 C   0  0  0  0  0
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    1.6953    6.7941   -0.6643 C   0  0  0  0  0
    1.5017    7.7114    0.3606 C   0  0  0  0  0
    1.8890    7.3851    1.6579 C   0  0  0  0  0
    2.4901    6.1491    1.9288 C   0  0  0  0  0
    2.9027    5.8289    3.5775 Cl  0  0  0  0  0
    5.3743    4.1720   -0.5055 C   0  0  0  0  0
    6.6007    4.4104    0.2935 N   0  0  0  0  0
    6.3765    5.3330    1.4116 C   0  0  0  0  0
    7.6545    5.6271    2.1985 C   0  0  0  0  0
    8.8169    6.1270    1.3316 C   0  0  0  0  0
    8.9554    5.2492    0.0828 C   0  0  0  0  0
    7.6373    4.9396   -0.6158 C   0  0  0  0  0
    8.7492    7.6308    1.0342 C   0  0  0  0  0
    9.5848    8.5847    1.5985 C   0  0  0  0  0
   10.6689    8.1845    2.5430 C   0  0  0  0  0
   10.3490    6.8080    3.1222 C   0  0  0  0  0
   10.0654    5.8865    2.0633 O   0  0  0  0  0
    9.2871    9.9078    1.1613 C   0  0  0  0  0
    8.2240    9.9296    0.2871 C   0  0  0  0  0
    7.6040    8.3679   -0.0007 S   0  0  0  0  0
    6.3747   -0.4914   -1.1109 H   0  0  0  0  0
    5.2408   -0.6844    0.2439 H   0  0  0  0  0
    6.7979    0.1771    0.4797 H   0  0  0  0  0
    5.5965    2.0455    1.2904 H   0  0  0  0  0
    4.0197    1.2942    0.9628 H   0  0  0  0  0
    3.6033    3.0347   -0.7931 H   0  0  0  0  0
    3.9235    3.8711    2.1012 H   0  0  0  0  0
    2.5238    3.1716    1.3464 H   0  0  0  0  0
    2.3998    4.8586   -1.2228 H   0  0  0  0  0
    1.3842    7.0361   -1.6773 H   0  0  0  0  0
    1.0401    8.6729    0.1542 H   0  0  0  0  0
    1.7151    8.0983    2.4608 H   0  0  0  0  0
    4.9542    5.1333   -0.8243 H   0  0  0  0  0
    5.6827    3.6828   -1.4412 H   0  0  0  0  0
    5.6925    4.8778    2.1291 H   0  0  0  0  0
    5.9081    6.2635    1.0751 H   0  0  0  0  0
    7.9647    4.7070    2.7146 H   0  0  0  0  0
    7.4230    6.3438    2.9965 H   0  0  0  0  0
    9.4188    4.2932    0.3672 H   0  0  0  0  0
    9.6547    5.7036   -0.6317 H   0  0  0  0  0
    7.2703    5.8212   -1.1517 H   0  0  0  0  0
    7.8532    4.1873   -1.3861 H   0  0  0  0  0
   11.6105    8.1388    1.9826 H   0  0  0  0  0
   10.7851    8.9174    3.3480 H   0  0  0  0  0
   11.2193    6.4291    3.6684 H   0  0  0  0  0
    9.5113    6.8449    3.8277 H   0  0  0  0  0
    9.8206   10.7984    1.4688 H   0  0  0  0  0
    7.7830   10.7893   -0.1965 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
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  3 32  1  0  0  0
  4 13  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
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 15 16  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2088048

>  <PubChem CID>
60154197

>  <Formula>
C22H28ClNO2S

>  <Molecular Weight>
405.981000

>  <IUPAC Name>
1'-[2-[(2-chlorophenyl)methyl]-3-methoxypropyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COCC(CC1=CC=CC=C1Cl)CN2CCC3(CC2)C4=C(CCO3)C=CS4

>  <Isomeric SMILES>
COCC(CC1=CC=CC=C1Cl)CN2CCC3(CC2)C4=C(CCO3)C=CS4

>  <InChI Std. ID>
InChI=1S/C22H28ClNO2S/c1-25-16-17(14-19-4-2-3-5-20(19)23)15-24-10-8-22(9-11-24)21-18(6-12-26-22)7-13-27-21/h2-5,7,13,17H,6,8-12,14-16H2,1H3

>  <InChI Key>
BBYKXKUKIDZJQS-UHFFFAOYSA-N

