Mrv1718006201816122D          

 26 28  0  0  0  0            999 V2000
    0.7842    0.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539   -0.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -1.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551    2.1103    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6945    1.6703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1154    1.2972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1650    2.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    0.8685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2342    1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437    1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    2.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    3.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -1.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -1.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -1.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -3.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686   -2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -3.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    0.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453    0.8346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  1  0  0  0
  5 26  1  6  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB00332

> <DATABASE_NAME>
drugbank

> <SMILES>
[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/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/q+1/t16-,17+,18+,19?,21?

> <INCHI_KEY>
OEXHQOGQTVQTAT-BHIXFJMTSA-N

> <FORMULA>
C20H30NO3

> <MOLECULAR_WEIGHT>
332.463

> <EXACT_MASS>
332.22202025

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.570612877184715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
-1.8177126204717458

> <ALOGPS_LOGS>
-5.48

> <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>
105.89740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azabicyclo[3.2.1]octan-8-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00332

> <SECONDARY_ACCESSION_NUMBERS>
APRD00537

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Ipratropium

> <SYNONYMS>
bromuro de ipratropio; Ipratropium cation; Ipratropium ion

> <PRODUCTS>
Aa-ipravent; Apo-ipravent Sterules; Apo-salvent-ipravent Sterules; Atrovent; Atrovent HFA; Atrovent Nasal Aerosol 20mcg/aem; Atrovent Nasal Spray; Atrovent Udv 125mcg/ml; Atrovent Udv Sol Inh 250mcg/ml; AtroventHFA; Combivent; Combivent Inhalation Aerosol; Combivent Respimat; Combivent Udv; Dom-ipratropium; Dom-ipratropium 125 Mcg/ml; Dom-ipratropium 250 Mcg/ml (1 Ml); Dom-ipratropium 250 Mcg/ml (2 Ml); Dom-ipratropium 250 Mcg/ml (20 Ml); DuoNeb; Duovent Udv; Ipramol; Ipratropium; Ipratropium Bromide; Ipratropium Bromide and Albuterol Sulfate; Ipratropium Bromide and Salbutamol Sulphate Inhalation Solution; Ipratropium bromide; Ipravent; Jamp Ipratropium HFA; Mylan-ipratropium Solution; Novo-ipramide - Liq 0.25mg/ml; Nu-ipratropium Plastic Ampules 250 Mcg/ml; PHL-ipratropium; PHL-ipratropium - 1ml Polyneb; PHL-ipratropium - 20ml; PHL-ipratropium - 2ml Polyneb; PMS-ipratropium; Penta-ipratropium Bromide; Ratio-ipra Sal Udv; Ratio-ipratropium; Ratio-ipratropium Inhalation Solution; Ratio-ipratropium Udv; Teva-combo Sterinebs; Teva-ipratropium Sterinebs

> <INTERNATIONAL_BRANDS>
Aerovent; Apovent; Atronase; Ipraxa; Ipvent; Rhinovent; Rinatec; Rinovagos

> <SALTS>
Ipratropium bromide anhydrous; Ipratropium bromide monohydrate; Ipratropium chloride

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