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
> <DATABASE_ID>
DB01235

> <DATABASE_NAME>
drugbank

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

> <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>
WTDRDQBEARUVNC-LURJTMIESA-N

> <FORMULA>
C9H11NO4

> <MOLECULAR_WEIGHT>
197.1879

> <EXACT_MASS>
197.068807845

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01386842551352141

> <JCHEM_AVERAGE_POLARIZABILITY>
18.90987044668941

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-1.7921814507627933

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.686049362161093

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.650696949850563

> <JCHEM_PKA_STRONGEST_BASIC>
9.055027392905787

> <JCHEM_POLAR_SURFACE_AREA>
103.77999999999999

> <JCHEM_REFRACTIVITY>
49.07810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01235

> <SECONDARY_ACCESSION_NUMBERS>
APRD00309; EXPT01107

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Levodopa

> <SYNONYMS>
(−)-3-(3,4-dihydroxyphenyl)-L-alanine; (−)-dopa; 3-Hydroxy-L-tyrosine; 3,4-Dihydroxy-L-phenylalanine; Dihydroxy-L-phenylalanine; L-3,4-dihydroxyphenylalanine; L-beta-(3,4-Dihydroxyphenyl)alanine; L-DOPA; Levodopa; Levodopum; β-(3,4-dihydroxyphenyl)-L-alanine; β-(3,4-dihydroxyphenyl)alanine

> <PRODUCTS>
Aa-levocarb CR; Apo-levocarb - Tab 10mg/100mg; Apo-levocarb - Tab 25mg/250mg; Apo-levocarb-tab 25mg/100mg; Auro-levocarb; Carbidopa and Levodopa; Carbidopa and levodopa; Carbidopa, Levodopa and Entacapone; Carbidopa, Levodopa, and Entacapone; Carbidopa, levodopa and entacapone; Carbidopa-levodopa; Corbilta; Dhivy; Dom-levo-carbidopa; Duodopa; Duopa; Inbrija; Levodopa, Carbidopa and Entacapone Tablets; Levodopa-carbidopa CR; Levodopa/carbidopa/entacapone Orion; Mint-levocarb; Nu-levocarb - Tab 10mg/100mg; Nu-levocarb - Tab 25 Mg/100 mg; Nu-levocarb - Tablets 25 Mg/250 mg; Numient; Parcopa; Pro-lecarb-100/10 - Tab; Pro-lecarb-100/25 - Tab; Pro-levocarb - 100/25; Prolopa Cap 100-25; Prolopa Cap 200-50; Prolopa Cap 50-12.5; Ratio-levodopa/carbidopa; Rytary; Sandoz Levodopa-carbidopa-entacapone; Sinemet; Sinemet 100/10; Sinemet CR; Sinemet CR 100/25; Sinemet CR 200/50; Stalevo; Teva-levocarbidopa

> <INTERNATIONAL_BRANDS>
Bidopal; Dopar; Doparl; Dopasol; Dopaston

$$$$