1235
  Mrv0541 02231215202D          

 14 14  0  0  1  0            999 V2000
    2.0930   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  2  0  0  0  0
  7  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB01235

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Levodopa

> <SYNONYMS>
3,4-dihydroxyphenylalanine; DOPA; L-Dihydroxyphenylalanine; L-DOPA

> <BRANDS>
Bendopa; Brocadopa; Cidandopa; Deadopa; Dopaflex; Dopaidan; Dopal; Dopal-Fher; Dopalina; Dopar; Doparkine; Doparl; Dopasol; Dopaston; Dopastral; Doprin; Eldopal; Eldopar; Eldopatec; Eurodopa; Helfo-Dopa; Insulamina; Laradopa; Larodopa; Ledopa; Levedopa; Levopa; Maipedopa; Parda; Pardopa; Prodopa; Syndopa; Veldopa; Weldopa

> <CHEMICAL_FORMULA>
C9H11NO4

> <MOLECULAR_WEIGHT>
197.1879

> <EXACT_MASS>
197.068807845

> <IUPAC_NAME>
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=WTDRDQBEARUVNC-LURJTMIESA-N

> <SMILES>
N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_ACIDIC_PKA>
9.69

> <ALOGPS_LOGP>
-2.3

> <JCHEM_LOGP>
-1.8

> <ALOGPS_LOGS>
-1.8

> <JCHEM_POLARIZABILITY>
18.91

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
49.08

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <ALOGPS_SOLUBILITY>
3.30e+00 g/l

$$$$