Mrv0541 02231218162D          

 15 15  0  0  1  0            999 V2000
    2.8075    1.1096    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
    2.0930   -1.7779    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  2  0  0  0  0  0  0  0  0  0
    4.2365    1.1096    0.0000 C   0  0  2  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
    4.2365    1.9347    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   -1.3654    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
  7  1  1  6  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  2  0  0  0  0
  8  6  1  6  0  0  0
  7  8  1  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
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 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+/m1/s1

> <INCHI_KEY>
InChIKey=QXWYKJLNLSIPIN-SFYZADRCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.632358690478345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
213.063722467

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-2.7110136124904325

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MASS>
213.1873

> <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>
50.28560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
droxidopa

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06262

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Droxidopa

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

> <BRANDS>
Dops; Northera

$$$$