Mrv1652309272007482D          

 22 25  0  0  1  0            999 V2000
   16.9220  -13.7298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9219  -15.5836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7261  -15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7262  -13.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2768  -14.2441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2768  -15.0691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5624  -14.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7714  -14.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4735  -14.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0841  -14.6567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9092  -14.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6237  -15.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6237  -15.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3381  -13.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526  -13.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3381  -14.6567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0526  -15.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7671  -14.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526  -15.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7671  -16.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4815  -15.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4815  -15.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 10  1  0  0  0  0
 10  4  1  0  0  0  0
  5  7  1  1  0  0  0
  6  7  1  1  0  0  0
  1  8  1  1  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10 11  1  6  0  0  0
 11 13  1  0  0  0  0
 13 12  2  0  0  0  0
 13 16  1  0  0  0  0
 16 14  1  6  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  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
M  END
> <DATABASE_ID>
T3D2877

> <DATABASE_NAME>
t3db

> <SMILES>
CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](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/t11-,12-,13-,14+,15-,16+/m1/s1

> <INCHI_KEY>
STECJAGHUSJQJN-FWXGHANASA-N

> <FORMULA>
C17H21NO4

> <MOLECULAR_WEIGHT>
303.3529

> <EXACT_MASS>
303.147058165

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.24346801979366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4S,5S,7S)-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_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>
(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2877

> <NAME>
Scopolamine

> <CAS>
51-34-3

> <SYNONYMS>
(+)-Hyoscine; (+)-Scopolamine; (-)-Hyoscine; (-)-Hyoscine hydrobromide; (-)-scopolamine; (-)-Scopolamine bromide; (-)-Scopolamine hydrobromide; (1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate; 6,7-Epoxytropine Tropate; 6-beta,7-beta-Epoxy-3-alpha-tropanyl S-(-)-tropate; alpha-(Hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester; Atrochin; Atroquin; Beldavrin; Buscopan; Epoxytropine tropate; Euscopol; Hydroscine hydrobromide; Hyosceine; Hyoscine; Hyoscine bromide; Hyoscine hydrobromide; Hyoscyine hydrobromide; Hyosol; Hysco; Isopto Hyoscine; Isoscopil; Kwells; L-Hyoscine hydrobromide; L-Scopolamine-hydrobromide; Methscopolamine Bromide; Oscine; Pamine; S-(-)-Tropate; Scop; Scopamin; scopine (-)-tropate; scopine (−)-tropate; Scopine tropate; Scopoderm; Scopolamine bromide; Scopolamine hydrobromide; Scopolaminium bromide; Scopolammonium bromide; SEE; Tranaxine; Transderm-Scop

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Food Toxin; Plant Toxin; Adjuvant, Anesthesia; Muscarinic Antagonist; Adjuvant; Mydriatic; Metabolite; Antimuscarinic; Antispasmodic; Cholinergic Antagonist; Natural Compound

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