Mrv1652306031607232D          

 20 22  0  0  0  0            999 V2000
   -0.2175    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -2.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140   -2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765   -2.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640   -2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765   -1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393   -0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393    0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640   -0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390   -0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    0.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765    0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265   -1.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265    0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  1  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017873

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C2CCC1CC(C2)OC(=O)C(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3

> <INCHI_KEY>
ZTVIKZXZYLEVOL-UHFFFAOYSA-N

> <FORMULA>
C16H21NO3

> <MOLECULAR_WEIGHT>
275.348

> <EXACT_MASS>
275.15214354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.21916640782866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2-phenylacetate

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.593867434333332

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.99215218165852

> <JCHEM_PKA_STRONGEST_BASIC>
9.384485571609535

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
75.80539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-methyl-8-azabicyclo[3.2.1]octan-3-yl hydroxy(phenyl)acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
dl-Homatropine

> <CAS>
87-00-3

> <SYNONYMS>
homatropine

> <TYPES>
Human Neurotoxin

$$$$