Mrv0541 04191212132D          

 21 23  0  0  1  0            999 V2000
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.1434   -1.2375    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
   -2.0740    0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
 19  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  0  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
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 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 17 20  1  1  0  0  0
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 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00572

> <DATABASE_NAME>
drugbank

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

> <INCHI_KEY>
RKUNBYITZUJHSG-SPUOUPEWSA-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>
31.27855235573326

> <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 3-hydroxy-2-phenylpropanoate

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.571241016666666

> <ALOGPS_LOGS>
-2.06

> <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

> <ALOGPS_SOLUBILITY>
2.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00572

> <SECONDARY_ACCESSION_NUMBERS>
APRD00807; EXPT02427

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Atropine

> <SYNONYMS>
(±)-atropine; (±)-hyoscyamine; Atropin; Atropina; Atropine; Atropinum; dl-Hyoscyamine; dl-tropyltropate; Tropine tropate

> <PRODUCTS>
ATNAA atropine and pralidoxime chloride Auto-Injector; ATROPEN Auto-Injector; Alcon Atropine; Atropine; Atropine 1%; Atropine Care; Atropine Injection BP; Atropine Injection Bp 0.4mg/ml; Atropine Injection Bp 0.6mg/ml; Atropine Ont 1%; Atropine Sulfate; Atropine Sulfate Inj 0.1mg/ml; Atropine Sulfate Inj 0.3mg/ml; Atropine Sulfate Inj 0.4mg/0.5ml; Atropine Sulfate Inj 0.4mg/ml; Atropine Sulfate Inj 0.6mg/ml; Atropine Sulfate Inj 1mg/ml; Atropine Sulfate Injection; Atropine Sulfate Injection USP; Atropine Sulphate 1% - Liq Oph; Atropine sulfate; Atropisol; Atropisol Oph Soln 1%; B-Donna; Belladonna Alkaloids with Phenobarbital; Belladonna Alkaloids with Phenobartbital; Diban Cap; Diphenoxylate Hcl and Atropine Sulfate; Diphenoxylate Hydrochloride and Atropine Sulfate; Diphenoxylate hydrochloride and atropine sulfate; Donnagel Liq; Donnatal; Donnatal Elixir; Donnatal Extentabs; Donnatal Extentabs Srt; Donnatal Tab; DuoDote; Enlon Plus; Enlon-Plus; Isopto Atropine; Lomotil; Me-PB-Hyos; Minims Atropine Sulphate; Motofen; N/a; Odan-atropine; PB Hyos; 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; Quadrapax; R.O.-atropine; Re-PB Hyos; Re-PB Hyos Elixir; Se-donna Pb Hyos; Servira; Urised; Vitetal

> <INTERNATIONAL_BRANDS>
Anespin; Antol; AtroPen; Atropt; Atrospan; Bellapan; Dysurgal; Kintropine; Tromine

> <SALTS>
Atropine hydrochloride; Atropine sulfate; Atropine sulfate anhydrous

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