Mrv1572004111621542D          

 15 15  0  0  0  0            999 V2000
   -1.7895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0567    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7991    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  5  8  1  0  0  0  0
  3  4  2  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  2  0  0  0  0
 10 11  1  0  0  0  0
  6  1  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  1  0  0  0
  2  7  1  0  0  0  0
  9 14  1  1  0  0  0
  1 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06262

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m0/s1

> <INCHI_KEY>
QXWYKJLNLSIPIN-JGVFFNPUSA-N

> <FORMULA>
C9H11NO5

> <MOLECULAR_WEIGHT>
213.189

> <EXACT_MASS>
213.063722458

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.847685091810238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-2.7110136124904325

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.384501138977436

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4644187863117786

> <JCHEM_PKA_STRONGEST_BASIC>
8.715370201253013

> <JCHEM_POLAR_SURFACE_AREA>
124.01

> <JCHEM_REFRACTIVITY>
50.285599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06262

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Droxidopa

> <SYNONYMS>
DOPS; Droxidopa; L-Dihydroxyphenylserine; L-DOPS; L-threo-dihydroxyphenylserine

> <PRODUCTS>
Droxidopa; Northera

> <INTERNATIONAL_BRANDS>
Dops

$$$$