Mrv0541 08221314242D          

 26 27  0  0  0  0            999 V2000
   -1.6367   -3.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597   -1.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -2.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -3.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472   -2.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    1.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    1.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357    2.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222    2.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077   -1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077    1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    1.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077    1.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -2.6026    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2212   -0.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077   -0.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068    2.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 18 16  1  0  0  0  0
 19 13  2  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22  5  1  0  0  0  0
 22 14  1  0  0  0  0
 23 21  2  0  0  0  0
 24 15  1  0  0  0  0
 24 21  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
M  CHG  2  22   1  26  -1
M  END
> <DATABASE_ID>
DBSALT000228

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H26NO3.BrH/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20;/h6-13,20H,4-5,14-15H2,1-3H3;1H/q+1;/p-1

> <INCHI_KEY>
PQMWYJDJHJQZDE-UHFFFAOYSA-M

> <FORMULA>
C21H26BrNO3

> <MOLECULAR_WEIGHT>
420.34

> <EXACT_MASS>
419.10960635

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999999960266

> <JCHEM_AVERAGE_POLARIZABILITY>
38.60582307378428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyl(methyl)[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
-0.46935640547174495

> <ALOGPS_LOGS>
-6.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.628290035735592

> <JCHEM_PKA_STRONGEST_BASIC>
-3.708459111192725

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
110.41689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000228

> <NAME>
Methantheline bromide

> <DRUG_DRUGBANK_ID>
DB00940

> <DRUG_NAME>
Methantheline

> <CAS_NUMBER>
53-46-3

> <UNII>
090519SAPF

$$$$