Mrv1909 03232117442D          

 20 20  0  0  0  0            999 V2000
    9.7846   -4.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7846   -5.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2135   -4.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2135   -5.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -3.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3569   -3.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3569   -3.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6424   -4.2592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9279   -3.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0713   -4.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0701   -5.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -5.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -6.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2299   -4.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0549   -4.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7846   -6.7342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0701   -6.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7846   -7.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4990   -7.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3556   -5.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 11  2  1  0  0  0  0
  9  3  1  0  0  0  0
  4  3  1  0  0  0  0
  1  5  1  0  0  0  0
  5  3  2  0  0  0  0
  2 12  1  0  0  0  0
 12  4  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
 10  6  1  0  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  1  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00784

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C[C@](C)(N)C(O)=O)C=C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO7S/c1-11(12,10(13)14)6-7-3-4-8(18-2)9(5-7)19-20(15,16)17/h3-5H,6,12H2,1-2H3,(H,13,14)(H,15,16,17)/t11-/m0/s1

> <INCHI_KEY>
NKCGFFAMYYALPZ-NSHDSACASA-N

> <FORMULA>
C11H15NO7S

> <MOLECULAR_WEIGHT>
305.3

> <EXACT_MASS>
305.056923001

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.045012825561857706

> <JCHEM_AVERAGE_POLARIZABILITY>
27.856006562340074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[4-methoxy-3-(sulfooxy)phenyl]-2-methylpropanoic acid

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-0.46291647077152154

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.2672860866501592

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.997568748852612

> <JCHEM_PKA_STRONGEST_BASIC>
9.687967617979105

> <JCHEM_POLAR_SURFACE_AREA>
136.15

> <JCHEM_REFRACTIVITY>
68.2655

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-[4-methoxy-3-(sulfooxy)phenyl]-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00784

> <NAME>
3-O-methyl-alpha-methyldopa sulfate

> <CAS_NUMBER>
72572-96-4

$$$$