Scopolamine
  Mrv2104 06072104262D          

 23 26  0  0  1  0            999 V2000
   -0.3701    0.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674   -0.1581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3701   -0.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    0.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674   -1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049   -2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799   -2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    0.5563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8674    0.6669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612    1.9357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    1.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747    0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487    2.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892    0.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  7  1  0  0  0  0
  3  5  1  6  0  0  0
  2  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 14  1  1  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 15  1  0  0  0  0
 21 23  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000835

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@](CO)(C(=O)OC1CC2C3OC3C(C1)N2C)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/t11?,12-,13?,14?,15?,16?/m1/s1

> <INCHI_KEY>
STECJAGHUSJQJN-PMFPHFEJSA-N

> <FORMULA>
C17H21NO4

> <MOLECULAR_WEIGHT>
303.358

> <EXACT_MASS>
303.14705816

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4732716518022952

> <JCHEM_AVERAGE_POLARIZABILITY>
31.681800817173073

> <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 (2S)-3-hydroxy-2-phenylpropanoate

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.8949522950000002

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145739865848089

> <JCHEM_PKA_STRONGEST_BASIC>
6.953523808607151

> <JCHEM_POLAR_SURFACE_AREA>
62.300000000000004

> <JCHEM_REFRACTIVITY>
79.72130000000001

> <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 (2S)-3-hydroxy-2-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$