Mrv0541 08261312252D          

 28 29  0  0  0  0            999 V2000
   -1.7323   -3.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -3.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197   -3.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178   -2.3375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1256   -0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  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  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18 10  2  0  0  0  0
 19 11  2  0  0  0  0
 20 12  2  0  0  0  0
 20 18  1  0  0  0  0
 21 13  2  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24  5  1  0  0  0  0
 24 14  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 23  2  0  0  0  0
 26 15  1  0  0  0  0
 26 23  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
M  CHG  2  24   1  28  -1
M  END
> <DATABASE_ID>
DBSALT000225

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H30NO3.BrH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1

> <INCHI_KEY>
XLBIBBZXLMYSFF-UHFFFAOYSA-M

> <FORMULA>
C23H30BrNO3

> <MOLECULAR_WEIGHT>
448.393

> <EXACT_MASS>
447.140906478

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999999960266

> <JCHEM_AVERAGE_POLARIZABILITY>
42.13787575499573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methylbis(propan-2-yl)[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
0.3637936438615875

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.628290035591142

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7084591113697023

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
119.25449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000225

> <NAME>
Propantheline bromide

> <DRUG_DRUGBANK_ID>
DB00782

> <DRUG_NAME>
Propantheline

> <CAS_NUMBER>
50-34-0

> <UNII>
UX9Z118X9F

$$$$