Mrv1652305221921022D          

 22 25  0  0  0  0            999 V2000
    0.0804    0.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    3.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780    2.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    3.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    2.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -0.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655    0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -0.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417   -0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    0.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    0.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    1.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    0.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562    0.2872    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
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 18  1  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 20 17  2  0  0  0  0
 21 11  1  0  0  0  0
 21 17  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023199

> <DATABASE_NAME>
foodb

> <SMILES>
CN1C2CC(CC1C1OC21)OC(=O)C(CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3

> <INCHI_KEY>
STECJAGHUSJQJN-UHFFFAOYSA-N

> <FORMULA>
C17H21NO4

> <MOLECULAR_WEIGHT>
303.3529

> <EXACT_MASS>
303.147058165

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.698402603451644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-yl 3-hydroxy-2-phenylpropanoate

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.8949522950000002

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145739865848086

> <JCHEM_PKA_STRONGEST_BASIC>
6.953523808607151

> <JCHEM_POLAR_SURFACE_AREA>
62.3

> <JCHEM_REFRACTIVITY>
79.72130000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-yl 3-hydroxy-2-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023199

> <GENERIC_NAME>
Scopolamine

$$$$