
 CHEMBL48603

 49 52  0  0  0  0  0  0  0  0999 V2000
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    3.2652   -2.1882   -4.8431 O   0  0  0  0  0
    2.9540   -1.3330   -5.8639 C   0  0  0  0  0
    3.8754   -0.6865   -6.6851 C   0  0  0  0  0
    3.3517    0.1272   -7.6961 C   0  0  0  0  0
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    5.3201   -1.6189    4.7213 O   0  0  0  0  0
    2.9038   -4.3356    1.6461 H   0  0  0  0  0
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    1.3611   -3.4996    1.3213 H   0  0  0  0  0
    3.2411   -1.5107   -1.4519 H   0  0  0  0  0
    1.0930   -1.1725   -2.0365 H   0  0  0  0  0
    0.8170   -1.4830   -0.3451 H   0  0  0  0  0
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    0.1513   -3.7838   -0.7978 H   0  0  0  0  0
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    4.0318    0.6449   -8.3694 H   0  0  0  0  0
    1.5935    0.9197   -8.6551 H   0  0  0  0  0
   -0.0029   -0.2579   -7.1585 H   0  0  0  0  0
    5.1940   -2.5301    2.1884 H   0  0  0  0  0
    3.7088   -2.8882    3.0964 H   0  0  0  0  0
    3.7129   -0.5536    4.0246 H   0  0  0  0  0
    5.2533   -0.2443    3.1948 H   0  0  0  0  0
    5.5020   -0.9101    5.3639 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL48603

>  <PubChem CID>
13938361

>  <Formula>
C18H24N2O4S

>  <Molecular Weight>
364.460000

>  <IUPAC Name>
N-[(2R,12bS)-2,3,4,6,7,12b-hexahydro-1H-[1]benzofuro[2,3-a]quinolizin-2-yl]-2-hydroxy-N-methylethanesulfonamide

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C1CCN2CCC3=C(C2C1)OC4=CC=CC=C34)S(=O)(=O)CCO

>  <Isomeric SMILES>
CN([C@@H]1CCN2CCC3=C([C@@H]2C1)OC4=CC=CC=C34)S(=O)(=O)CCO

>  <InChI Std. ID>
InChI=1S/C18H24N2O4S/c1-19(25(22,23)11-10-21)13-6-8-20-9-7-15-14-4-2-3-5-17(14)24-18(15)16(20)12-13/h2-5,13,16,21H,6-12H2,1H3/t13-,16+/m1/s1

>  <InChI Key>
KPPZSBMFUSDGBU-CJNGLKHVSA-N

