Mrv1572003311618492D          

 33 30  0  0  0  0            999 V2000
    0.2721    1.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721    1.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020    0.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020    0.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020   -1.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020   -1.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020   -0.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020   -0.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020   -0.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440   -0.8404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440   -0.8404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4402    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8650    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   -1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   -1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 21  2  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
 14 12  1  1  0  0  0
 15 13  1  1  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  6  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 33  1  6  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 16 28  2  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 17 29  2  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000988

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C10H13NO4.3H2O/c2*1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6;;;/h2*2-4,12-13H,5,11H2,1H3,(H,14,15);3*1H2/t2*10-;;;/m00.../s1

> <INCHI_KEY>
YKFCISHFRZHKHY-NGQGLHOPSA-N

> <FORMULA>
C20H32N2O11

> <MOLECULAR_WEIGHT>
476.479

> <EXACT_MASS>
476.200609858

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
20.783214679102624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid) trihydrate

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-1.3594803166154474

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.136101334364046

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7286926215142575

> <JCHEM_PKA_STRONGEST_BASIC>
9.847735184725035

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
53.7914

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(methyldopa) trihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000988

> <NAME>
Methyldopa sesquihydrate

> <DRUG_DRUGBANK_ID>
DB00968

> <DRUG_NAME>
Methyldopa

> <CAS_NUMBER>
41372-08-1

> <UNII>
56LH93261Y

$$$$