91799718
  -OEChem-03232113423D

 32 32  0     1  0  0  0  0  0999 V2000
    3.0431    1.3463   -0.2396 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    0.0375   -1.9151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262   -0.0623    0.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855   -0.5634   -0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -2.6420   -0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540    1.4045   -0.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    1.2480   -1.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    2.4343    0.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    1.5227    0.9314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484    0.9186    0.3112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0054    0.0800    1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688   -0.6438    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889    2.0835   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316    0.0627   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756   -0.0168    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727   -1.9388    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -0.6847    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678   -2.6065   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   -1.9796    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278    0.7177    2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904   -0.6715    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    2.7394    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411    2.6979   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827    1.7434   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643    0.7926    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4589    2.0620    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520    0.9850    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357   -2.4397    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   -3.6151   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -0.5261   -2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562   -3.5233   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734    2.1974   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  2  0  0  0  0
  5 19  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03313

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SDUXLAZRTNQALM-JTQLQIEISA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO7S/c1-10(11,9(13)14)5-6-2-3-7(12)8(4-6)18-19(15,16)17/h2-4,12H,5,11H2,1H3,(H,13,14)(H,15,16,17)/t10-/m0/s1

> <INCHI_KEY>
SDUXLAZRTNQALM-JTQLQIEISA-N

> <FORMULA>
C10H13NO7S

> <MOLECULAR_WEIGHT>
291.27

> <EXACT_MASS>
291.041272937

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.003417612088168

> <JCHEM_AVERAGE_POLARIZABILITY>
25.975461315632955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
0.03669248906554481

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.1751862383643668

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.079577916323004

> <JCHEM_PKA_STRONGEST_BASIC>
9.562452747161583

> <JCHEM_POLAR_SURFACE_AREA>
147.14999999999998

> <JCHEM_REFRACTIVITY>
63.7832

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyldopa

> <JCHEM_VEBER_RULE>
0

$$$$