Mrv1909 02092121522D          

 21 23  0  0  1  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782   -1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783    0.3307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7353   -0.6293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 19 14  1  0  0  0  0
 16 15  1  0  0  0  0
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 18 17  1  0  0  0  0
 17 20  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00424

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO3/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/t13-,14+,15+,16-/m1/s1

> <INCHI_KEY>
RKUNBYITZUJHSG-FXUDXRNXSA-N

> <FORMULA>
C17H23NO3

> <MOLECULAR_WEIGHT>
289.3694

> <EXACT_MASS>
289.167793607

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9959012221441844

> <JCHEM_AVERAGE_POLARIZABILITY>
31.741089874876113

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

> <JCHEM_LOGP>
1.571241016666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145740617562414

> <JCHEM_PKA_STRONGEST_BASIC>
9.385561870758496

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
80.81640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00424

> <SECONDARY_ACCESSION_NUMBERS>
APRD00607

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hyoscyamine

> <SYNONYMS>
(−)-atropine; (−)-hyoscyamine; (S)-(−)-hyoscyamine; (S)-atropine; [3(S)-endo]-α-(hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester; Daturin; Daturine; Duboisine; Hyoscyamin; Hyoscyamine; Hyoscyaminum; L-Hyoscyamine; L-Tropine tropate; Tropine-L-tropate

> <PRODUCTS>
Anaspaz; Azuphen Mb; B-Donna; Belladonna Alkaloids with Phenobarbital; Belladonna Alkaloids with Phenobartbital; Calmitol Itching Relief Ont; Darcalma; Darpaz; Diban Cap; Donnagel Liq; Donnatal; Donnatal Elixir; Donnatal Extentabs; Donnatal Extentabs Srt; Donnatal Tab; Ed-spaz; HyoMax; HyoMax-DT; HyoMax-FT; HyoMax-SL; HyoMax-SR; Hyolev Mb; Hyophen; Hyoscyamine; Hyoscyamine ER; Hyoscyamine S L; Hyoscyamine SL; Hyoscyamine Sulfate; Hyoscyamine Sulfate Drops; Hyoscyamine Sulfate Extended-Release; Hyoscyamine Sulfate ODT; Hyoscyamine Sulfate SL; Hyoscyamine Sulfate Sl; Hyoscyamine Sulfate Sublingual; Hyoscyamine Sulfate TAB; Hyoscyamine sulfate; Hyosyne; Indiomin Mb; Levbid; Levsin; Levsin Drops 0.125mg/ml; Levsin SL; Me NaPhos MB Hyo 1; Me-PB-Hyos; Methylphen; NuLev; Oscimin; PB Hyos; Phenazopyridine Hydrochloride, Hyoscyamine Hydrobromide, and Butabarbital; Phenazopyridine Plus; Phenobarbital With Belladonna Alkaloids; Phenobarbital with Belladonna Alkaloids; Phenobarbital with Belladonna Alkaloids - Grape; Phenobarbital with Belladonna Alkaloids - Mint; Phenobarbital, Hyoscyamine Sulfate, Atropine Sulfate and Scopolamine Hydrobromide; Phenobarbital, Hyoscyamine Sulfate, Atropine Sulfate, Scopolamine Hydrobromide; Phenohytro; Phosenamine; Phosphasal; Prosed/DS; Pyrelle H.B.; Quadrapax; Re-PB Hyos; Re-PB Hyos Elixir; Se-donna Pb Hyos; Servira; Symax Duotab; Symax FasTab; Symax SL; Symax SR; UR N-C Urinary Antiseptic; UrNeva; Uralgic; Uramit Mb; Urelle; Uretron D/S; Uribel; Uribel Tabs; Urimar-T; Urimar-T Caps; Urin D/S; Urised; Uro-458; Uro-BLUE; Uro-L; Uro-MP; Uro-SP; UroAv-81; UroAv-B; Urogesic Blue; Urolet Mb; Urophen Mb; Ustell; Uta; Utira-C; Vilamit MB; Vilevev MB; Vitetal

> <INTERNATIONAL_BRANDS>
Acupaz; Anapaz; Atropen; Boots Travel Calm; Buwecon; Cystospaz; Cytospaz; Donnamar; Egazil; Levsinex; Symax

> <SALTS>
Hyoscyamine hydrobromide; Hyoscyamine sulfate; Hyoscyamine sulfate dihydrate

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