
 CHEMBL300735

 65 67  0  0  0  0  0  0  0  0999 V2000
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    2.3494    0.0848   -0.5415 C   0  0  0  0  0
    2.5215    1.6038   -0.7068 C   0  0  0  0  0
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    0.6633    0.1269    0.8220 H   0  0  0  0  0
    2.5964   -0.4361   -1.4729 H   0  0  0  0  0
    3.0283   -0.2912    0.2332 H   0  0  0  0  0
    2.1304    2.0670    0.2060 H   0  0  0  0  0
    1.8858    1.9476   -1.5304 H   0  0  0  0  0
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    5.6649    1.7617   -2.0471 H   0  0  0  0  0
    3.9481    2.3446   -3.7763 H   0  0  0  0  0
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    5.3328   -1.4233   -6.1411 H   0  0  0  0  0
    2.2446    0.8415   -8.3642 H   0  0  0  0  0
   -0.0811    0.0533   -8.6131 H   0  0  0  0  0
    1.3022   -4.0346   -8.6173 H   0  0  0  0  0
    3.6244   -3.2524   -8.3555 H   0  0  0  0  0
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    4.4959    7.8471    1.1681 H   0  0  0  0  0
    3.6455    9.5982   -0.3657 H   0  0  0  0  0
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    2.7056    8.0699   -4.6651 H   0  0  0  0  0
    1.0789    7.9128   -3.8921 H   0  0  0  0  0
    4.4456    3.3813    1.3431 H   0  0  0  0  0
    2.8669    4.0281    0.8878 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 20  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
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  7  8  1  0  0  0
  7 43  1  0  0  0
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  8  9  1  0  0  0
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 31 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL300735

>  <PubChem CID>
9981024

>  <Formula>
C24H34N2O4S

>  <Molecular Weight>
446.606000

>  <IUPAC Name>
N-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]-4-methylbenzenesulfonamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCN(CCCCNS(=O)(=O)C1=CC=C(C=C1)C)C2CC3=C(C=CC=C3OC)OC2

>  <Isomeric SMILES>
CCCN(CCCCNS(=O)(=O)C1=CC=C(C=C1)C)C2CC3=C(C=CC=C3OC)OC2

>  <InChI Std. ID>
InChI=1S/C24H34N2O4S/c1-4-15-26(20-17-22-23(29-3)8-7-9-24(22)30-18-20)16-6-5-14-25-31(27,28)21-12-10-19(2)11-13-21/h7-13,20,25H,4-6,14-18H2,1-3H3

>  <InChI Key>
GCJDLTIMRVUXDP-UHFFFAOYSA-N

