Mrv1718006201816172D          

 28 28  0  0  0  0            999 V2000
    3.3755   -0.0717    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   -1.0589    1.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305    0.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816    2.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505   -0.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -1.2265    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8648   -0.2895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5720   -0.6865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7600   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707    0.2960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1372   -0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974   -0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720    0.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108   -1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840    1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -1.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -2.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011    1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    2.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940    2.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3186    2.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    1.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7505    1.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831   -0.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    0.0993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  2  1  1  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
  8 27  1  1  0  0  0
  7 28  1  6  0  0  0
M  CHG  2   1  -1   6   1
M  END
> <DATABASE_ID>
DBSALT000208

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[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.H2O/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;1H2/q+1;;/p-1/t16-,17+,18+,19?,21?;;

> <INCHI_KEY>
KEWHKYJURDBRMN-XSAPEOHZSA-M

> <FORMULA>
C20H32BrNO4

> <MOLECULAR_WEIGHT>
430.383

> <EXACT_MASS>
429.151472

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
37.570612877184715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <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 hydrate bromide

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
-1.8177126204717458

> <ALOGPS_LOGS>
-5.84

> <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>
5.95e-04 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 hydrate bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000208

> <NAME>
Ipratropium bromide monohydrate

> <DRUG_DRUGBANK_ID>
DB00332

> <DRUG_NAME>
Ipratropium

> <CAS_NUMBER>
66985-17-9

> <UNII>
J697UZ2A9J

$$$$