Mrv1572004221604442D          

 18 17  0  0  1  0            999 V2000
   -1.3869   -3.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   -2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    1.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565   -0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    1.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724   -1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -0.8007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4545   -1.5152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    2.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    2.0868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   -0.8007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724   -2.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 12  2  1  1  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17  3  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001139

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO4.ClH/c1-3-17-11(16)12(2,13)7-8-4-5-9(14)10(15)6-8;/h4-6,14-15H,3,7,13H2,1-2H3;1H/t12-;/m0./s1

> <INCHI_KEY>
QSRVZCCJDKYRRF-YDALLXLXSA-N

> <FORMULA>
C12H18ClNO4

> <MOLECULAR_WEIGHT>
275.73

> <EXACT_MASS>
275.0924358

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.96552960291199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate hydrochloride

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
1.4059523063333335

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.734559618705152

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.288519791195174

> <JCHEM_PKA_STRONGEST_BASIC>
7.223960522200047

> <JCHEM_POLAR_SURFACE_AREA>
92.78000000000002

> <JCHEM_REFRACTIVITY>
63.30910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001139

> <NAME>
Methyldopa hydrochloride

> <DRUG_DRUGBANK_ID>
DB00968

> <DRUG_NAME>
Methyldopa

> <CAS_NUMBER>
2508-79-4

> <UNII>
7PX435DN5A

$$$$