
 CHEMBL1086325

 44 46  0  0  0  0  0  0  0  0999 V2000
    2.4604    2.9277   -4.9065 C   0  0  0  0  0
    1.9692    4.2558   -5.0505 O   0  0  0  0  0
    1.9401    5.0190   -3.9161 C   0  0  0  0  0
    1.9815    4.5339   -2.6103 C   0  0  0  0  0
    1.9297    5.4370   -1.5408 C   0  0  0  0  0
    1.8641    6.8156   -1.7604 C   0  0  0  0  0
    1.8095    7.2935   -3.0668 C   0  0  0  0  0
    1.8362    6.3962   -4.1368 C   0  0  0  0  0
    1.9747    4.8196    0.1261 S   0  0  0  0  0
    2.5794    3.5003    0.0860 O   0  0  0  0  0
    2.5483    5.8612    0.9605 O   0  0  0  0  0
    0.2766    4.6174    0.6115 C   0  0  0  0  0
   -0.3664    3.3983    0.3829 C   0  0  0  0  0
   -1.7082    3.2270    0.7591 C   0  0  0  0  0
   -2.3994    4.2944    1.3667 C   0  0  0  0  0
   -1.7282    5.5096    1.5976 C   0  0  0  0  0
   -0.3935    5.6719    1.2293 C   0  0  0  0  0
   -3.8503    4.1546    1.8121 C   0  0  0  0  0
   -4.5539    3.0009    1.0720 C   0  0  0  0  0
   -3.7291    1.7208    1.1224 C   0  0  0  0  0
   -2.3867    1.9197    0.4260 C   0  0  0  0  0
   -3.9176    4.0139    3.3539 C   0  0  0  0  0
   -5.2892    3.9772    3.8628 N   0  0  0  0  0
    2.5615    2.4993   -5.9084 H   0  0  0  0  0
    1.7539    2.3052   -4.3485 H   0  0  0  0  0
    3.4506    2.9195   -4.4380 H   0  0  0  0  0
    2.0424    3.4699   -2.4055 H   0  0  0  0  0
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    1.7505    8.3624   -3.2572 H   0  0  0  0  0
    1.7924    6.7739   -5.1562 H   0  0  0  0  0
    0.1692    2.5781   -0.0924 H   0  0  0  0  0
   -2.2480    6.3400    2.0726 H   0  0  0  0  0
    0.1081    6.6164    1.4267 H   0  0  0  0  0
   -4.3758    5.0781    1.5294 H   0  0  0  0  0
   -5.5521    2.8186    1.4844 H   0  0  0  0  0
   -4.7039    3.2845    0.0213 H   0  0  0  0  0
   -4.2737    0.9034    0.6360 H   0  0  0  0  0
   -3.5694    1.4133    2.1622 H   0  0  0  0  0
   -2.5422    1.8923   -0.6602 H   0  0  0  0  0
   -1.7279    1.0819    0.6845 H   0  0  0  0  0
   -3.4045    4.8574    3.8312 H   0  0  0  0  0
   -3.3941    3.1094    3.6832 H   0  0  0  0  0
   -5.7603    4.8535    3.6412 H   0  0  0  0  0
   -5.2668    3.9159    4.8804 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8 30  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
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 14 21  1  0  0  0
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 19 20  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1086325

>  <PubChem CID>
46889892

>  <Formula>
C18H21NO3S

>  <Molecular Weight>
331.430000

>  <IUPAC Name>
[(1R)-6-(3-methoxyphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC(=CC=C1)S(=O)(=O)C2=CC3=C(C=C2)C(CCC3)CN

>  <Isomeric SMILES>
COC1=CC(=CC=C1)S(=O)(=O)C2=CC3=C(C=C2)[C@@H](CCC3)CN

>  <InChI Std. ID>
InChI=1S/C18H21NO3S/c1-22-15-6-3-7-16(11-15)23(20,21)17-8-9-18-13(10-17)4-2-5-14(18)12-19/h3,6-11,14H,2,4-5,12,19H2,1H3/t14-/m0/s1

>  <InChI Key>
AFUXQNIXEDBRMY-AWEZNQCLSA-N

