5289593
  -OEChem-10051720213D

 21 20  0     1  0  0  0  0  0999 V2000
   -0.0307    2.0556    0.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999    0.1263   -1.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    1.3951    0.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532    1.1114   -0.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998   -1.4003    1.1904 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9176   -1.3146   -1.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -1.0612    0.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802   -1.1507    0.3299 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    0.6879    0.3481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6260   -0.1626   -0.4688 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8403    0.5524   -0.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0867    0.0216   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426   -0.8609    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560    0.4259    1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538   -1.2175   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676    0.9270   -1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    2.5814    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    1.0830   -1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    1.1168    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250   -2.0471    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -1.6852    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <DATABASE_ID>
DB03734

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DMGBHBFPSRKPBV-XZIMBLGRSA-M/SDF?record_type=3d

> <SMILES>
ONC(=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO7/c7-1(3(9)5(11)12)2(8)4(10)6-13/h1-3,7-9,13H,(H,6,10)(H,11,12)/p-1/t1-,2-,3+/m0/s1

> <INCHI_KEY>
DMGBHBFPSRKPBV-XZIMBLGRSA-M

> <FORMULA>
C5H8NO7

> <MOLECULAR_WEIGHT>
194.12

> <EXACT_MASS>
194.030625182

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.216898195396817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S)-2,3,4-trihydroxy-4-(hydroxycarbamoyl)butanoate

> <ALOGPS_LOGP>
-2.28

> <JCHEM_LOGP>
-3.2692591716666666

> <ALOGPS_LOGS>
-0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.594787805059465

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.167563932051886

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7861337381581466

> <JCHEM_POLAR_SURFACE_AREA>
150.14999999999998

> <JCHEM_REFRACTIVITY>
46.59980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S)-2,3,4-trihydroxy-4-(hydroxycarbamoyl)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$