Compound 79
  CheckMol                        TMF02:r0:m0
MF=C17H22BrNO4 MW=384.27
 23 25  0  7  1               999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.1259    0.2500   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0164   -0.6720   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568   -0.1563   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2820   -2.1096   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381    1.2189   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1725   -3.0316   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.6728   -2.5941   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5632    2.2659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    1.8127   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382   -4.4693   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.8130   -2.5159   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.9385   -4.0318   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413    4.2349   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128    3.8130   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287   -5.3913   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.7035   -3.4379   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.1411    3.1879   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4693    5.5476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316    5.2819   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9691   -4.8756   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.3755    1.9221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473    6.6883   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  6  9  1  0  2  0  0
  6 10  1  0  2  0  0
  7 11 02  0  1  0  0
  7 12 01  0  1  0  0
  8 13  1  0  0  0  0
  9 14  1  0  2  0  0
 10 15  1  0  2  0  0
 11 16 01  0  1  0  0
 12 17 02  0  1  0  0
 14 18  1  6  2  0  0
 14 19  1  0  2  0  0
 15 20  1  0  2  0  0
 16 21 02  0  1  0  0
 18 22  1  0  0  0  0
 19 23  1  1  1  0  0
 15 18  1  1  2  0  0
 17 21 01  0  1  0  0
 19 20  1  0  3  0  0
 20 23  1  1  1  0  0
M  END

2D Structure

Hyoscine

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Chemical Name - Hyoscine
Mol Weight - 303.357
Smiles - CN1[C@@H](C2)[C@H]3O[C@H]3[C@@H]1CC2OC([C@H](CO)c1ccccc1)=O.[Br]

Property Name	Property Value
Mol Name	Hyoscine
Molweight	303.357
Monoisotopic Mass	303.147059
Clogp	0.779
Clogs	-2.295
H Acceptors	5
H Donors	1
Total Surface Area	223.35
Relative Psa	0.25673
Polar Surface Area	62.3
Druglikeness	2.875
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.54545
Molecular Flexibility	0.33384
Molecular Complexity	0.81435
Fragments	2
Non H Atoms	22
Non Ch Atoms	5
Electronegative Atoms	5
Stereo Centers	6
Rotatable Bonds	5
Rings Closures	4
Small Rings	6
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	14
Symmetric Atoms	2
Amines	1
Alkyl Amines	1
Basic Nitrogens	1
Smiles	CN1[C@@H](C2)[C@H]3O[C@H]3[C@@H]1CC2OC([C@H](CO)c1ccccc1)=O.[Br]
InChIKey	InChI=1S/C17H21NO4.BrH/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11?,12-,13-,14+,15+,16+;/m1./s1
InChI	WTGQALLALWYDJH-QOTVKIEFSA-N

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1 — Hyoscine | 2 — Hyoscine