
 CHEMBL1415

 44 48  0  0  0  0  0  0  0  0999 V2000
    0.0029    0.1054   -1.3616 C   0  0  0  0  0
    1.0801    0.5091   -0.3948 N   0  0  0  0  0
    1.4177   -0.3741    0.0095 H   0  0  0  0  0
    2.2820    1.1033   -1.1131 C   0  0  0  0  0
    3.3765    1.4636   -0.1117 C   0  0  0  0  0
    2.8341    2.2838    1.0807 C   0  0  0  0  0
    1.7603    1.4682    1.8033 C   0  0  0  0  0
    0.5665    1.3439    0.8089 C   0  0  0  0  0
   -0.0452    2.7138    0.3733 C   0  0  0  0  0
    0.9751    3.7909    0.1462 C   0  0  0  0  0
    2.2744    3.5599    0.5535 C   0  0  0  0  0
    3.2664    4.5203    0.5345 C   0  0  0  0  0
    3.0282    5.7483   -0.0312 C   0  0  0  0  0
    1.7249    6.0216   -0.4708 C   0  0  0  0  0
    0.6975    5.0567   -0.3688 C   0  0  0  0  0
    3.9685    6.7278   -0.1520 O   0  0  0  0  0
    5.4292    6.3911   -0.8282 S   0  0  0  0  0
    6.2985    6.1010    0.3115 O   0  0  0  0  0
    5.1934    5.2553   -1.7219 O   0  0  0  0  0
    5.7575    7.6297   -1.5314 O   0  0  0  0  0
    4.4034    4.0764    1.1661 O   0  0  0  0  0
    3.9496    2.9115    1.9281 C   0  0  0  0  0
    3.4978    3.4128    3.3286 C   0  0  0  0  0
    2.2062    2.8393    3.8398 C   0  0  0  0  0
    1.4101    1.9951    3.1662 C   0  0  0  0  0
    4.5024    3.0897    4.2900 O   0  0  0  0  0
   -0.3061    0.9762   -1.9435 H   0  0  0  0  0
   -0.8325   -0.3065   -0.7898 H   0  0  0  0  0
    0.4159   -0.6647   -2.0185 H   0  0  0  0  0
    1.9359    1.9625   -1.6958 H   0  0  0  0  0
    2.6436    0.3388   -1.8098 H   0  0  0  0  0
    3.8371    0.5414    0.2675 H   0  0  0  0  0
    4.1711    1.9997   -0.6466 H   0  0  0  0  0
    2.1482    0.4559    1.9927 H   0  0  0  0  0
   -0.2237    0.7274    1.2555 H   0  0  0  0  0
   -0.6747    2.6038   -0.5144 H   0  0  0  0  0
   -0.6998    3.0581    1.1847 H   0  0  0  0  0
    1.5088    7.0008   -0.8947 H   0  0  0  0  0
   -0.3045    5.3232   -0.6965 H   0  0  0  0  0
    4.8042    2.2304    2.0239 H   0  0  0  0  0
    3.3999    4.5057    3.3390 H   0  0  0  0  0
    1.9203    3.1609    4.8400 H   0  0  0  0  0
    0.5115    1.6268    3.6572 H   0  0  0  0  0
    5.2739    3.6434    4.0567 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 22  1  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 25  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 21  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 17  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 23 41  1  0  0  0
 24 25  2  0  0  0
 24 42  1  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
M  CHG  2   2   1  20  -1
M  END

>  <Chemical Name>
CHEMBL1415

>  <PubChem CID>
44414680

>  <Formula>
C17H19NO6S

>  <Molecular Weight>
365.400000

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

>  <XlogP>
-2.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

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

>  <InChI Key>
UEMQCYWLMNLODZ-KOFBORESSA-N

