Mrv0541 04191212112D          

 27 28  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -3.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -3.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -1.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -2.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6413   -2.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2124   -2.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1831   -1.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -1.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -1.7333    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
   -0.7542   -2.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168   -2.5833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668   -2.5833    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  2  4  2  0  0  0  0
  6  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  8  1  0  0  0  0
  9 10  1  0  0  0  0
 18 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 16 13  1  0  0  0  0
 13 17  1  0  0  0  0
 16 14  1  0  0  0  0
 14 18  1  0  0  0  0
 17 15  1  1  0  0  0
 18 26  1  1  0  0  0
 17 22  1  0  0  0  0
 22 18  1  0  0  0  0
 20 19  1  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  1  0  0  0
M  CHG  2  22   1  27  -1
M  END
> <DATABASE_ID>
DB00332

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30NO3.BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1/t16-,17+,18+,19?,21+;

> <INCHI_KEY>
InChIKey=LHLMOSXCXGLMMN-VVQPYUEFSA-M

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.42511300785574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
411.140906478

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H30BrNO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,5S,8R)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-(propan-2-yl)-8-azabicyclo[3.2.1]octan-8-ium bromide

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-1.8177126204717458

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MASS>
412.361

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.14573979457521

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7350534138528033

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
105.8974

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ipratropium bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00332

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ipratropium bromide

> <BRANDS>
Aerovent; Apovent; Atronase; Atrovent; AtroventHFA; Ipraxa; Ipvent; Rhinovent; Rinatec; Rinovagos

> <SALTS>
Ipratropium bromide monohydrate

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