Mrv1652306261704252D          

 25 27  0  0  0  0            999 V2000
    1.2074   -2.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505   -0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -1.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543    2.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874    1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087    1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638    1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316   -1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240   -0.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969    0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736   -0.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6182    0.1465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0359   -1.5604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0359    0.2932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6809   -1.0461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6809   -0.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7672   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -0.6336    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7396   -0.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272    0.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312   -0.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  6  0  0  0
 14 12  1  0  0  0  0
 15  9  1  1  0  0  0
 16 10  1  1  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 22 19  2  0  0  0  0
 13 23  1  1  0  0  0
 23 19  1  0  0  0  0
 17 24  1  6  0  0  0
 18 24  1  6  0  0  0
M  CHG  2  20   1  25  -1
M  END
> <DATABASE_ID>
DBSALT002531

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].CC[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26NO4.BrH/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12;/h4-8,13-18,21H,3,9-11H2,1-2H3;1H/q+1;/p-1/t13-,14-,15-,16+,17-,18+,20?;/m1./s1

> <INCHI_KEY>
LCELQERNWLBPSY-KHSTUMNDSA-M

> <FORMULA>
C19H26BrNO4

> <MOLECULAR_WEIGHT>
412.324

> <EXACT_MASS>
411.104521

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.25799825166979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-2.9105763668050795

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145739794476043

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7350534138961775

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
100.38349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002531

> <NAME>
Oxitropium bromide

> <DRUG_DRUGBANK_ID>
DB12086

> <DRUG_NAME>
Oxitropium

> <CAS_NUMBER>
30286-75-0

> <UNII>
SF4NW7NH7C

$$$$