
 CHEMBL1418

 44 48  0  0  0  0  0  0  0  0999 V2000
    0.2870    0.1447   -1.0310 C   0  0  0  0  0
    0.8826    0.6250    0.2436 N   0  0  0  0  0
    0.5103    0.0440    1.0111 H   0  0  0  0  0
    2.4823    0.4456    0.3192 C   0  0  0  0  0
    3.2864    1.8273    0.4723 C   0  0  0  0  0
    2.6171    2.9077    1.4279 C   0  0  0  0  0
    1.3390    2.2846    1.9586 C   0  0  0  0  0
    0.6525    2.0352    0.5885 C   0  0  0  0  0
   -0.2041    3.1914    0.0987 C   0  0  0  0  0
    0.8069    4.3793    0.1377 C   0  0  0  0  0
    2.0896    4.1824    0.7416 C   0  0  0  0  0
    2.9200    5.2331    1.0300 C   0  0  0  0  0
    2.6122    6.4989    0.5816 C   0  0  0  0  0
    1.4137    6.7124   -0.1090 C   0  0  0  0  0
    0.4949    5.6615   -0.3113 C   0  0  0  0  0
    3.4263    7.5569    0.8479 O   0  0  0  0  0
    3.9424    4.9056    1.8759 O   0  0  0  0  0
    3.5859    3.5736    2.4267 C   0  0  0  0  0
    2.9806    3.7252    3.8573 C   0  0  0  0  0
    1.4650    3.7316    3.9355 C   0  0  0  0  0
    0.6843    3.0909    3.0480 C   0  0  0  0  0
    3.5289    2.8162    4.8059 O   0  0  0  0  0
    3.4164    1.1956    4.6562 S   0  0  0  0  0
    2.0209    0.8891    4.9500 O   0  0  0  0  0
    3.7744    0.9203    3.2645 O   0  0  0  0  0
    4.3780    0.6938    5.6247 O   0  0  0  0  0
    0.7170    0.7102   -1.8618 H   0  0  0  0  0
   -0.7942    0.2936   -0.9747 H   0  0  0  0  0
    0.5142   -0.9200   -1.1276 H   0  0  0  0  0
    2.7871   -0.0750   -0.5941 H   0  0  0  0  0
    2.6521   -0.2114    1.1771 H   0  0  0  0  0
    4.2932    1.5718    0.8216 H   0  0  0  0  0
    3.4304    2.2560   -0.5292 H   0  0  0  0  0
    1.5151    1.3187    2.4405 H   0  0  0  0  0
    1.3122    2.2791   -0.2529 H   0  0  0  0  0
   -0.5674    3.0438   -0.9243 H   0  0  0  0  0
   -1.0505    3.3894    0.7623 H   0  0  0  0  0
    1.1668    7.7177   -0.4430 H   0  0  0  0  0
   -0.4602    5.8745   -0.7844 H   0  0  0  0  0
    4.1625    7.2022    1.3831 H   0  0  0  0  0
    4.5454    3.0501    2.4861 H   0  0  0  0  0
    3.2908    4.7156    4.2156 H   0  0  0  0  0
    1.0219    4.2246    4.7968 H   0  0  0  0  0
   -0.3886    3.0452    3.2042 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  8  1  0  0  0
  2  4  1  0  0  0
  2  3  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  7  1  0  0  0
  6 18  1  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 23 26  1  0  0  0
 23 25  2  0  0  0
 23 24  2  0  0  0
M  CHG  2   2   1  26  -1
M  END

>  <Chemical Name>
CHEMBL1418

>  <PubChem CID>
44414829

>  <Formula>
C17H19NO6S

>  <Molecular Weight>
365.400000

>  <IUPAC Name>
[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-3-ium-7-yl] sulfate

>  <XlogP>
-2.000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C[NH+]1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)OS(=O)(=O)[O-]

>  <Isomeric SMILES>
C[NH+]1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)OS(=O)(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C17H19NO6S/c1-18-7-6-17-10-3-5-13(24-25(20,21)22)16(17)23-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19H,6-8H2,1H3,(H,20,21,22)/t10-,11+,13-,16-,17-/m0/s1

>  <InChI Key>
FSUXDJDFTDDUJZ-KBQPJGBKSA-N

