Marvin  03170811202D          

 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  2  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
   -2.0738   -1.3395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -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  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
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 13 20  1  1  0  0  0
 19 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 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
> <ID>
CHEBI:17486

> <NAME>
(S)-atropine

> <DEFINITION>
An atropine with a 2S-configuration.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:44734; CHEBI:13124; CHEBI:21331; CHEBI:6247

> <SYNONYM>
tropine, (-)-tropate; L-Tropine tropate; l-hyoscyamine; L-Hyoscyamine; hyoscyamine; Duboisine; Daturine; [3(S)-endo]-alpha-(hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester; (S)-(-)-hyoscyamine; (-)-hyoscyamine; (-)-atropine

> <IUPAC_NAME>
tropan-3alpha-yl (2S)-3-hydroxy-2-phenylpropanoate; (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate

> <FORMULA>
C17H23NO3

> <MASS>
289.36946

> <MONOISOTOPIC_MASS>
289.16779

> <CHARGE>
0

> <SMILES>
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1

> <INCHI>
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

> <INCHIKEY>
RKUNBYITZUJHSG-FXUDXRNXSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
91259

> <CAS_REGISTRY_NUMBER>
101-31-5

> <REAXYS_REGISTRY_NUMBER>
91259

> <CHEMIDPLUS>
101-31-5

> <DRUGBANK_ACCESSION>
DB00424

> <KEGG_COMPOUND_ACCESSION>
C02046

> <KEGG_DRUG_ACCESSION>
D00147

> <KNAPSACK_ACCESSION>
C00002293

> <NIST_CHEMISTRY_WEBBOOK>
101-31-5

> <PDBECHEM_ACCESSION>
OIN

$$$$