Mrv1652312081619462D          

 22 23  0  0  1  0            999 V2000
   -0.4687    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756    1.5867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129    2.5053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8286    2.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411    1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9397    0.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1514    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697    1.1215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4081    1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447    0.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697   -0.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592   -0.5285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6737   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -0.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592   -1.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -1.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -2.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592   -3.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447   -2.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447   -1.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001048

> <DATABASE_NAME>
drugbank

> <SMILES>
Br.CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO3.BrH/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;/h2-6,13-16,19H,7-11H2,1H3;1H/t13-,14+,15+,16-;/m1./s1

> <INCHI_KEY>
VZDNSFSBCMCXSK-PGQIENJJSA-N

> <FORMULA>
C17H24BrNO3

> <MOLECULAR_WEIGHT>
370.287

> <EXACT_MASS>
369.093957

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
31.402828307389434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.571241016666666

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145740617562414

> <JCHEM_PKA_STRONGEST_BASIC>
9.3855618707585

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
80.81640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-hyoscyamine hydrobromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001048

> <NAME>
Hyoscyamine hydrobromide

> <DRUG_DRUGBANK_ID>
DB00424

> <DRUG_NAME>
Hyoscyamine

> <CAS_NUMBER>
306-03-6

> <UNII>
IWT50P9S79

$$$$