Mrv1909 12241914202D          

 30 31  0  0  0  0            999 V2000
   -0.2332    2.0272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    3.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    4.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487   -0.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -4.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017    2.0272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    0.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -0.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    2.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    2.8118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4342    1.5422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4342    0.7172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7628    3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    0.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -0.9328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9947   -1.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -2.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -2.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -2.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -2.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -3.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223    1.2426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    1.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231    0.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522   -0.7761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -0.0088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
 13  8  1  1  0  0  0
  8 18  1  0  0  0  0
  8 28  1  0  0  0  0
 19  9  1  1  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  6  0  0  0
 12 13  1  0  0  0  0
 12 26  1  6  0  0  0
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03658

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])[C@@H](C(=O)N([H])[C@H](C=O)[C@@]1([H])SC(C)(C)[C@@H](N1[H])C(O)=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3O5S/c1-16(2)12(15(23)24)19-14(25-16)10(7-20)18-13(22)11(17)8-3-5-9(21)6-4-8/h3-7,10-12,14,19,21H,17H2,1-2H3,(H,18,22)(H,23,24)/t10-,11-,12+,14-/m1/s1

> <INCHI_KEY>
SMLJDSWXGVMNTH-NRWUCQMLSA-N

> <FORMULA>
C16H21N3O5S

> <MOLECULAR_WEIGHT>
367.42

> <EXACT_MASS>
367.120191487

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5497158629583337

> <JCHEM_AVERAGE_POLARIZABILITY>
36.11710610237556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S)-2-[(1R)-1-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <JCHEM_LOGP>
-2.468366209423768

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.481778297470305

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.863129094450819

> <JCHEM_PKA_STRONGEST_BASIC>
7.510179176431658

> <JCHEM_POLAR_SURFACE_AREA>
141.75

> <JCHEM_REFRACTIVITY>
91.6568

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03658

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00594

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R,4S)-2-[(1R)-1-{[(2R)-2-Amino-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <SYNONYMS>
(2R,4S)-2-[(1R)-1-[[(2R)-2-Amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

$$$$