
 CHEMBL334529

 62 64  0  0  0  0  0  0  0  0999 V2000
    1.0004   -0.2256    1.6261 C   0  0  0  0  0
    2.1055   -0.1269    0.5819 C   0  0  0  0  0
    2.7970    1.2446    0.6409 C   0  0  0  0  0
    3.9392    1.4250   -0.2843 N   0  0  0  0  0
    3.5535    1.1449   -1.6852 C   0  0  0  0  0
    4.6708    1.3082   -2.7289 C   0  0  0  0  0
    4.2102    0.8506   -4.1060 C   0  0  0  0  0
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    5.2608    2.9276    1.2648 C   0  0  0  0  0
    6.1800    4.1537    1.2463 C   0  0  0  0  0
    5.5013    5.3892    0.7079 C   0  0  0  0  0
    4.3515    5.2995   -0.0917 C   0  0  0  0  0
    3.7154    3.9727   -0.4267 C   0  0  0  0  0
    3.7378    6.4697   -0.5574 C   0  0  0  0  0
    4.2838    7.7176   -0.2722 C   0  0  0  0  0
    5.4616    7.8192    0.4764 C   0  0  0  0  0
    6.0625    6.6495    0.9631 C   0  0  0  0  0
    6.0803    9.1652    0.7373 C   0  0  0  0  0
    6.9922    9.6871   -0.7172 S   0  0  0  0  0
    8.1527    8.8299   -0.8803 O   0  0  0  0  0
    6.0738    9.9351   -1.8153 O   0  0  0  0  0
    7.5956   11.2913   -0.2291 C   0  0  0  0  0
    8.9655   11.5208   -0.1114 C   0  0  0  0  0
    9.4104   12.7830    0.2857 C   0  0  0  0  0
    8.5001   13.8088    0.5650 C   0  0  0  0  0
    7.1308   13.5707    0.4258 C   0  0  0  0  0
    6.6753   12.3137    0.0196 C   0  0  0  0  0
    9.0721   14.9886    0.9533 O   0  0  0  0  0
    8.1884   16.0482    1.2988 C   0  0  0  0  0
    0.4896   -1.1903    1.5477 H   0  0  0  0  0
    0.2547    0.5635    1.4814 H   0  0  0  0  0
    1.4051   -0.1339    2.6386 H   0  0  0  0  0
    1.6442   -0.2872   -0.3983 H   0  0  0  0  0
    2.8354   -0.9275    0.7445 H   0  0  0  0  0
    3.1483    1.3748    1.6704 H   0  0  0  0  0
    2.0306    2.0063    0.4614 H   0  0  0  0  0
    2.6945    1.7626   -1.9757 H   0  0  0  0  0
    3.2348    0.0990   -1.7541 H   0  0  0  0  0
    5.5508    0.7258   -2.4314 H   0  0  0  0  0
    4.9770    2.3558   -2.8157 H   0  0  0  0  0
    3.9421   -0.2104   -4.0994 H   0  0  0  0  0
    5.0098    0.9949   -4.8393 H   0  0  0  0  0
    3.3388    1.4251   -4.4364 H   0  0  0  0  0
    5.4589    2.7685   -0.8122 H   0  0  0  0  0
    5.8512    2.0435    1.5338 H   0  0  0  0  0
    4.4988    3.0639    2.0419 H   0  0  0  0  0
    7.0585    3.9455    0.6225 H   0  0  0  0  0
    6.5367    4.3402    2.2664 H   0  0  0  0  0
    2.7831    3.9291    0.1461 H   0  0  0  0  0
    3.4526    3.9690   -1.4914 H   0  0  0  0  0
    2.8315    6.4113   -1.1566 H   0  0  0  0  0
    3.7937    8.6068   -0.6647 H   0  0  0  0  0
    6.9840    6.7130    1.5402 H   0  0  0  0  0
    6.7749    9.1321    1.5825 H   0  0  0  0  0
    5.3005    9.9028    0.9498 H   0  0  0  0  0
    9.6895   10.7393   -0.3305 H   0  0  0  0  0
   10.4779   12.9724    0.3763 H   0  0  0  0  0
    6.3935   14.3439    0.6156 H   0  0  0  0  0
    5.6080   12.1494   -0.1110 H   0  0  0  0  0
    8.7963   16.9087    1.5935 H   0  0  0  0  0
    7.5613   15.7743    2.1539 H   0  0  0  0  0
    7.5781   16.3497    0.4411 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
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
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 11 12  2  0  0  0
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 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
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 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
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 28 29  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL334529

>  <PubChem CID>
24840389

>  <Formula>
C24H33NO3S

>  <Molecular Weight>
415.592000

>  <IUPAC Name>
6-[(4-methoxyphenyl)sulfonylmethyl]-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCN(CCC)C1CCC2=C(C1)C=CC(=C2)CS(=O)(=O)C3=CC=C(C=C3)OC

>  <Isomeric SMILES>
CCCN(CCC)C1CCC2=C(C1)C=CC(=C2)CS(=O)(=O)C3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C24H33NO3S/c1-4-14-25(15-5-2)22-9-8-20-16-19(6-7-21(20)17-22)18-29(26,27)24-12-10-23(28-3)11-13-24/h6-7,10-13,16,22H,4-5,8-9,14-15,17-18H2,1-3H3

>  <InChI Key>
HUXFXXWYIRBVJR-UHFFFAOYSA-N

