Mrv1718011201713462D          

 22 23  0  0  0  0            999 V2000
   -1.7988    1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509    1.8358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    2.7544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9039    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164    1.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150    1.1490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2266    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    1.3705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4833    2.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305    0.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305    0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450   -0.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160   -0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128   -0.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160   -1.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983   -1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983   -2.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160   -2.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305   -2.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305   -1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164    0.2280    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  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  8  7  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
 11 13  1  0  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>
DBSALT002584

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO3.ClH/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?;

> <INCHI_KEY>
OJIPQOWZZMSBGY-RIMUKSHESA-N

> <FORMULA>
C17H24ClNO3

> <MOLECULAR_WEIGHT>
325.83

> <EXACT_MASS>
325.1444713

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
31.682110683329004

> <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 3-hydroxy-2-phenylpropanoate hydrochloride

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002584

> <NAME>
Atropine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00572

> <DRUG_NAME>
Atropine

> <CAS_NUMBER>
33952-38-4

> <UNII>
EUF58V826B

$$$$