
 CHEMBL1949768

 51 53  0  0  0  0  0  0  0  0999 V2000
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    6.3933   -1.7758   -2.8403 C   0  0  0  0  0
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    6.4458    2.8287    1.2441 C   0  0  0  0  0
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    5.9542    0.5875    0.4636 C   0  0  0  0  0
    6.6157    5.0536   -0.4003 S   0  0  0  0  0
    7.7553    5.5348    0.5118 O   0  0  0  0  0
    7.3535    5.1669   -1.7438 O   0  0  0  0  0
    5.3388    6.3129   -0.3735 C   0  0  0  0  0
    4.6364    6.6326   -1.5513 C   0  0  0  0  0
    3.6502    7.6158   -1.4903 C   0  0  0  0  0
    3.3554    8.2602   -0.3325 C   0  0  0  0  0
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   -0.1573    9.7707   -0.3125 C   0  0  0  0  0
   -0.3524    9.5973   -1.7746 N   0  0  0  0  0
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    2.9030    8.0400   -2.5112 O   0  0  0  0  0
   -0.4496   -2.2136   -2.3821 Cl  0  0  0  0  0
    3.1805   -0.8651   -1.8710 H   0  0  0  0  0
    3.7205   -2.4345   -2.5743 H   0  0  0  0  0
    3.8478   -0.9154   -3.5481 H   0  0  0  0  0
    5.3807   -1.5778   -0.9671 H   0  0  0  0  0
    6.3704   -1.3569   -3.8693 H   0  0  0  0  0
    6.2147   -2.8713   -2.8920 H   0  0  0  0  0
    7.4023   -1.6042   -2.4085 H   0  0  0  0  0
    5.9941    2.8018   -2.1265 H   0  0  0  0  0
    6.6692    3.5043    2.0601 H   0  0  0  0  0
    6.3147    1.1054    2.5217 H   0  0  0  0  0
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    3.7878    8.4894    1.7714 H   0  0  0  0  0
    5.5657    6.7423    1.7412 H   0  0  0  0  0
    2.6230   10.2786   -0.3742 H   0  0  0  0  0
    1.1776    9.1621    1.3305 H   0  0  0  0  0
    0.7496    7.8639    0.1732 H   0  0  0  0  0
    0.0437   10.8470   -0.1241 H   0  0  0  0  0
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   -1.3412    9.3184   -1.9749 H   0  0  0  0  0
    0.3552    7.6150   -2.0274 H   0  0  0  0  0
    0.4033    8.6184   -3.5083 H   0  0  0  0  0
    2.2593    9.9821   -2.6446 H   0  0  0  0  0
   -0.8301   -1.2188   -1.5114 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
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  1 30  1  0  0  0
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  6 35  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1949768

>  <PubChem CID>
57398614

>  <Formula>
C20H24ClNO4S

>  <Molecular Weight>
409.925000

>  <IUPAC Name>
(4aS,9aR)-7-(3-propan-2-yloxyphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)OC1=CC(=CC=C1)S(=O)(=O)C2=CC3=C(C=C2)C4CCNCC4O3.Cl

>  <Isomeric SMILES>
CC(C)OC1=CC(=CC=C1)S(=O)(=O)C2=CC3=C(C=C2)[C@@H]4CCNC[C@@H]4O3.Cl

>  <InChI Std. ID>
InChI=1S/C20H23NO4S.ClH/c1-13(2)24-14-4-3-5-15(10-14)26(22,23)16-6-7-17-18-8-9-21-12-20(18)25-19(17)11-16;/h3-7,10-11,13,18,20-21H,8-9,12H2,1-2H3;1H/t18-,20-;/m0./s1

>  <InChI Key>
AMVHLZHQGUPEPO-MKSBGGEFSA-N

