Mrv1652301121721412D          

 23 24  0  0  1  0            999 V2000
   -2.1816    2.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671    1.6316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    0.7130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9415    0.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599    0.9346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1982    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030    2.3184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6188    2.1955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0313    1.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835    2.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    0.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599   -0.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -0.7154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8836   -0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -1.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -1.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -3.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -1.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  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  7  1  0  0  0  0
  7  2  1  6  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
  5 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002073

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO4.ClH/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11;/h2-6,12-16,19-20H,7-10H2,1H3;1H/t12-,13-,14+,15+,16-;/m0./s1

> <INCHI_KEY>
TXJYFXBXRUTHSF-YXGOVGSCSA-N

> <FORMULA>
C17H24ClNO4

> <MOLECULAR_WEIGHT>
341.83

> <EXACT_MASS>
341.139386

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
32.22074503666809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate hydrochloride

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.4235434036666667

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.242167959533525

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.444837042780517

> <JCHEM_PKA_STRONGEST_BASIC>
8.842587954522479

> <JCHEM_POLAR_SURFACE_AREA>
70.0

> <JCHEM_REFRACTIVITY>
82.13430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002073

> <NAME>
Anisodamine Hydrochloride

> <DRUG_DRUGBANK_ID>
DB11785

> <DRUG_NAME>
Anisodamine

> <CAS_NUMBER>
131674-05-0

> <UNII>
13NCM8S773

$$$$