Mrv0541 02231214422D          
 
 26 28  0  0  1  0            999 V2000
   23.7336  -10.8039    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   16.6062  -10.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2297  -10.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1500  -10.1227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6859  -10.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0245  -10.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5643   -9.4952    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.0284  -10.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9865  -10.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7735   -8.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8114   -9.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7813  -11.0011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3669  -11.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7774   -9.4116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9826  -11.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2035  -11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5799  -12.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5799  -10.7919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3747  -10.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2035  -10.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5799   -9.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7930  -11.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5877  -11.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0060  -10.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5877  -10.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7930  -10.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  6  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  9 12  1  0  0  0  0
  4 14  1  6  0  0  0
  6 15  1  6  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
M  CHG  2   1  -1   7   1
M  END
> <DATABASE_ID>
DB00462

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].[H][C@]12C[C@@H](C[C@@]([H])(C3OC13)[N+]2(C)C)OC(=O)[C@H](CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24NO4.BrH/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1/t12?,13-,14+,15+,16?,17?;/m1./s1

> <INCHI_KEY>
InChIKey=CXYRUNPLKGGUJF-JIRGPDKYSA-M

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
48.11766653721443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
397.088870908

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H24BrNO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S,7R)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-3.267384321471746

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MASS>
398.291

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145739794476054

> <JCHEM_PKA_STRONGEST_BASIC>
-2.735053413896173

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
95.63490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5S,7R)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00462

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methylscopolamine bromide

> <SYNONYMS>
(−)-scopolamine methobromide; (−)-scopolamine methyl bromide; Hyoscine Methobromide; Hyoscine methyl bromide; Methscopolamine bromide; N-methylhyoscine bromide; N-methylscopolammonium bromide; Scopolamine Methobromide; Scopolamine methyl bromide

> <BRANDS>
Methscopolamine; Pamine

$$$$