
 CHEMBL299595

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.5522   -4.7991    0.0925 C   0  0  0  0  0
    3.0063   -3.4571   -0.3435 N   0  0  0  0  0
    2.4461   -2.9701   -1.6750 C   0  0  0  0  0
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    0.0210   -3.6127   -2.1517 C   0  0  0  0  0
    0.3184   -4.0965   -3.4990 N   0  0  0  0  0
   -0.6965   -3.6662   -4.4935 C   0  0  0  0  0
   -0.5942   -2.1787   -4.9196 C   0  0  0  0  0
    0.8067   -1.8979   -5.3166 C   0  0  0  0  0
    1.8396   -2.6690   -4.8254 C   0  0  0  0  0
    1.7219   -3.8910   -3.9640 C   0  0  0  0  0
    2.7339   -3.9608   -2.8130 C   0  0  0  0  0
    3.0180   -2.3340   -5.4097 O   0  0  0  0  0
    2.7312   -1.3356   -6.3014 C   0  0  0  0  0
    3.6428   -0.7354   -7.1681 C   0  0  0  0  0
    3.1352    0.2329   -8.0435 C   0  0  0  0  0
    1.7822    0.5825   -8.0301 C   0  0  0  0  0
    0.8867   -0.0333   -7.1453 C   0  0  0  0  0
    1.3732   -1.0183   -6.2675 C   0  0  0  0  0
    3.1008   -2.2776    0.8967 S   0  0  0  0  0
    3.5529   -1.0366    0.3040 O   0  0  0  0  0
    1.8585   -2.3409    1.6455 O   0  0  0  0  0
    4.4114   -2.9022    1.9345 C   0  0  0  0  0
    4.6040   -1.9808    3.1223 C   0  0  0  0  0
    5.5754   -2.5443    4.0012 O   0  0  0  0  0
    2.6684   -4.9482    1.1693 H   0  0  0  0  0
    3.1655   -5.5660   -0.3889 H   0  0  0  0  0
    1.5026   -4.9744   -0.1349 H   0  0  0  0  0
    3.0181   -2.0637   -1.9200 H   0  0  0  0  0
    0.8404   -1.6374   -2.1789 H   0  0  0  0  0
    0.6646   -2.3074   -0.5814 H   0  0  0  0  0
   -1.0030   -3.2233   -2.0819 H   0  0  0  0  0
    0.0207   -4.4874   -1.4951 H   0  0  0  0  0
   -1.7072   -3.8754   -4.1221 H   0  0  0  0  0
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    1.9449   -4.7374   -4.6288 H   0  0  0  0  0
    2.7271   -4.9927   -2.4461 H   0  0  0  0  0
    3.7542   -3.7942   -3.1832 H   0  0  0  0  0
    4.6862   -1.0256   -7.1774 H   0  0  0  0  0
    3.8049    0.7154   -8.7519 H   0  0  0  0  0
    1.4140    1.3350   -8.7248 H   0  0  0  0  0
   -0.1654    0.2334   -7.1553 H   0  0  0  0  0
    5.3265   -2.9709    1.3390 H   0  0  0  0  0
    4.1533   -3.9048    2.2887 H   0  0  0  0  0
    3.6716   -1.8554    3.6834 H   0  0  0  0  0
    4.9530   -0.9931    2.8052 H   0  0  0  0  0
    5.6528   -1.9429    4.7632 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2 20  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
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  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 19  1  0  0  0
  9 10  2  0  0  0
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 17 18  1  0  0  0
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 18 19  2  0  0  0
 18 44  1  0  0  0
 20 23  1  0  0  0
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 20 21  2  0  0  0
 23 24  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL299595

>  <PubChem CID>
13938357

>  <Formula>
C18H24N2O4S

>  <Molecular Weight>
364.460000

>  <IUPAC Name>
N-[(2S,12bR)-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+/m0/s1

>  <InChI Key>
KPPZSBMFUSDGBU-XJKSGUPXSA-N

