Mrv0541 02231217052D          

 25 26  0  0  1  0            999 V2000
    2.8539   -4.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -4.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -3.4201    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0100   -2.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -3.5596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9352   -3.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214   -4.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6026   -3.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  1  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03658

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)S[C@H](N[C@H]1C(O)=O)[C@@H](NC(=O)[C@@H](N)C1=CC=C(O)C=C1)C=O

> <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-/m0/s1

> <INCHI_KEY>
InChIKey=SMLJDSWXGVMNTH-MNXVOIDGSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.595377493332066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
367.120191487

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H21N3O5S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-2.461095369688324

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MASS>
367.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.482331029109753

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8631302213180083

> <JCHEM_PKA_STRONGEST_BASIC>
7.556195093209337

> <JCHEM_POLAR_SURFACE_AREA>
141.75

> <JCHEM_REFRACTIVITY>
91.6568

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03658

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{1-[2-Amino-2-(4-Hydroxy-Phenyl)-Acetylamino]-2-Oxo-Ethyl}-5,5-Dimethyl-Thiazolidine-4-Carboxylic Acid

$$$$