5287717
  -OEChem-12241909203D

 46 47  0     1  0  0  0  0  0999 V2000
   -3.5019    0.9861    1.1948 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -2.7502   -1.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936   -2.9266   -0.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895    4.0112    1.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    0.7422   -2.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345   -2.6804    1.7333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -0.3975    0.3786 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843    2.0433   -0.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    1.5994   -2.5349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823   -0.6775    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278   -0.8516   -0.3891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6958    0.9107    0.9543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2399    2.0600    0.0604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8947   -1.6731    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0642   -0.6810   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766   -2.2752   -0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    3.4015    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105    1.3772   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    1.5333   -1.1448 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9735    0.4020   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    0.6976    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -0.9003   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379   -0.3444    1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749   -1.9423   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540   -1.6644    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860   -0.2702   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202    0.9968    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019   -1.0491    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    2.0094   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019   -1.6909    2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0503   -2.6931    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7518   -1.4372    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9231   -0.3431    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161   -1.6829   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9860   -0.0234   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    2.5155    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884    3.8055    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767    2.4948   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461   -3.6836   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    2.3987   -3.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827    0.7742   -3.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924    1.7210    1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -1.1389   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9435   -0.1217    2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239   -2.9664   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023   -3.5247    1.3097 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
  2 39  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
  6 46  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 36  1  0  0  0  0
  9 19  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  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  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  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
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03658

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$