
 CHEMBL1417

 47 51  0  0  0  0  0  0  0  0999 V2000
    0.5648   -0.1674   -0.8629 C   0  0  0  0  0
    1.2095    1.1231   -0.6149 N   0  0  0  0  0
    2.6684    0.9754   -0.6536 C   0  0  0  0  0
    3.4240    2.2474   -0.2474 C   0  0  0  0  0
    2.8449    2.8999    1.0325 C   0  0  0  0  0
    1.8087    1.9816    1.6915 C   0  0  0  0  0
    0.6856    1.7633    0.6246 C   0  0  0  0  0
   -0.0282    3.0955    0.2063 C   0  0  0  0  0
    0.8672    4.3057    0.1970 C   0  0  0  0  0
    2.1666    4.1771    0.6491 C   0  0  0  0  0
    2.9886    5.2602    0.8831 C   0  0  0  0  0
    2.5775    6.5466    0.5874 C   0  0  0  0  0
    1.2945    6.7010    0.0410 C   0  0  0  0  0
    0.4377    5.5912   -0.1351 C   0  0  0  0  0
    3.4559    7.5578    0.8467 O   0  0  0  0  0
    2.8770    8.8345    1.0840 C   0  0  0  0  0
    4.1664    4.8933    1.4857 O   0  0  0  0  0
    3.9310    3.5156    1.9394 C   0  0  0  0  0
    3.6030    3.5387    3.4630 C   0  0  0  0  0
    2.1710    3.2074    3.8182 C   0  0  0  0  0
    1.3446    2.5066    3.0265 C   0  0  0  0  0
    4.3788    2.5723    4.1719 O   0  0  0  0  0
    5.9737    2.8136    4.3339 S   0  0  0  0  0
    6.6599    2.1191    3.2690 O   0  0  0  0  0
    6.2291    4.2053    4.6212 O   0  0  0  0  0
    6.3266    1.9916    5.6713 O   0  0  0  0  0
    0.7654   -0.8841   -0.0577 H   0  0  0  0  0
    0.9150   -0.6028   -1.8053 H   0  0  0  0  0
   -0.5198   -0.0452   -0.9562 H   0  0  0  0  0
    2.9816    0.7019   -1.6688 H   0  0  0  0  0
    2.9912    0.1511   -0.0028 H   0  0  0  0  0
    4.4713    1.9606   -0.0906 H   0  0  0  0  0
    3.4258    2.9476   -1.0935 H   0  0  0  0  0
    2.2597    1.0056    1.9215 H   0  0  0  0  0
   -0.0860    1.1194    1.0697 H   0  0  0  0  0
   -0.5097    2.9838   -0.7736 H   0  0  0  0  0
   -0.8304    3.2875    0.9310 H   0  0  0  0  0
    0.9222    7.6799   -0.2450 H   0  0  0  0  0
   -0.5686    5.7508   -0.5155 H   0  0  0  0  0
    3.6614    9.4893    1.4762 H   0  0  0  0  0
    2.0821    8.7804    1.8362 H   0  0  0  0  0
    2.5083    9.2778    0.1539 H   0  0  0  0  0
    4.8757    2.9924    1.7770 H   0  0  0  0  0
    3.8104    4.5352    3.8729 H   0  0  0  0  0
    1.8238    3.5366    4.7949 H   0  0  0  0  0
    0.3418    2.2628    3.3677 H   0  0  0  0  0
    7.2498    1.6795    5.5827 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  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  6 34  1  0  0  0
  7  8  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 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
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 13 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 16 40  1  0  0  0
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 19 20  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1417

>  <PubChem CID>
44414814

>  <Formula>
C18H21NO6S

>  <Molecular Weight>
379.427000

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

>  <XlogP>
-1.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)OS(=O)(=O)O

>  <Isomeric SMILES>
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)OS(=O)(=O)O

>  <InChI Std. ID>
InChI=1S/C18H21NO6S/c1-19-8-7-18-11-4-6-14(25-26(20,21)22)17(18)24-16-13(23-2)5-3-10(15(16)18)9-12(11)19/h3-6,11-12,14,17H,7-9H2,1-2H3,(H,20,21,22)/t11-,12+,14-,17-,18-/m0/s1

>  <InChI Key>
JIYGLXDCNSTUSY-XSSYPUMDSA-N

