Mrv1718006231818322D          

 27 28  0  0  0  0            999 V2000
   -3.1392    0.0323    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.9039    0.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -0.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -1.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355    2.1103    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4250    1.6703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0041    1.2971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0454    2.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    0.8684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3538    1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758    1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157    0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999    2.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907   -0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024   -1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    3.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    3.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -1.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -1.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009   -2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -1.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -3.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510   -2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -3.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    0.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    0.8346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  2  1  6  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  1  0  0  0
  6 27  1  6  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <DATABASE_ID>
DBSALT002739

> <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>
LHLMOSXCXGLMMN-WDTICOSOSA-M

> <FORMULA>
C20H30BrNO3

> <MOLECULAR_WEIGHT>
412.368

> <EXACT_MASS>
411.140907

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <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 bromide

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-1.8177126204717458

> <ALOGPS_LOGS>
-5.77

> <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>
7.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ipratropium bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002739

> <NAME>
Ipratropium bromide anhydrous

> <DRUG_DRUGBANK_ID>
DB00332

> <DRUG_NAME>
Ipratropium

> <CAS_NUMBER>
22254-24-6

> <UNII>
VJV4X1P2Z1

$$$$