
 CHEMBL51888

 59 61  0  0  0  0  0  0  0  0999 V2000
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    2.5378   -0.0078    0.1130 C   0  0  0  0  0
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    0.6334    0.5071    1.0245 H   0  0  0  0  0
    2.8833   -0.7070   -0.6546 H   0  0  0  0  0
    2.9959   -0.3164    1.0604 H   0  0  0  0  0
    2.5184    2.0414    0.5977 H   0  0  0  0  0
    2.4601    1.7773   -1.1385 H   0  0  0  0  0
    5.1096    1.7315   -2.3153 H   0  0  0  0  0
    4.2125    0.3026   -1.9586 H   0  0  0  0  0
    6.0323   -0.6040   -0.5185 H   0  0  0  0  0
    7.0233    0.8184   -0.8805 H   0  0  0  0  0
    6.0630   -1.2292   -2.8723 H   0  0  0  0  0
    7.4294    0.5070   -5.2353 H   0  0  0  0  0
    8.2188    2.5327   -6.4098 H   0  0  0  0  0
   11.1040    3.2211   -3.2756 H   0  0  0  0  0
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    9.3903    4.9338   -5.8369 H   0  0  0  0  0
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    4.2843    3.6138   -1.0648 H   0  0  0  0  0
    4.5451    3.1421    1.9438 H   0  0  0  0  0
    3.2104    3.9037    1.0475 H   0  0  0  0  0
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    6.7095    2.9431   -1.2325 H   0  0  0  0  0
    6.8366    2.9531    0.5274 H   0  0  0  0  0
  1  2  1  0  0  0
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  4 18  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL51888

>  <PubChem CID>
10364722

>  <Formula>
C22H30N2O4S

>  <Molecular Weight>
418.552000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C22H30N2O4S/c1-4-13-24(14-12-23-29(25,26)19-10-8-17(2)9-11-19)18-15-20-21(27-3)6-5-7-22(20)28-16-18/h5-11,18,23H,4,12-16H2,1-3H3

>  <InChI Key>
DKIWOYFHZPJYPI-UHFFFAOYSA-N

