447771
  -OEChem-12111914133D

 28 28  0     1  0  0  0  0  0999 V2000
   -0.0239   -1.0821   -0.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119    2.9088   -0.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266    1.0033    0.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991    2.1731    0.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549   -0.1837    1.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265   -3.1022    0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.0166    0.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660   -0.7686   -1.6479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361    1.6841    0.1353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7578    0.6305   -0.2956 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6827    1.2424   -0.2229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3559   -0.7603    0.2083 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9611   -0.1749    0.2894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2693   -1.8542   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493   -0.6997   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153    1.9037    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458    0.6345   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917    1.3202   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013   -0.8051    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168   -1.8958   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -1.6976   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    3.1607   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    0.9747    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4942    1.9168    0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -1.0347    1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186   -3.7832   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896   -1.0973   -2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -0.5441   -2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7 15  2  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02719

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C(=O)[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO7/c8-6(13)7(14)5(12)4(11)3(10)2(1-9)15-7/h2-5,9-12,14H,1H2,(H2,8,13)/t2-,3-,4+,5-,7-/m1/s1

> <INCHI_KEY>
DTZYCNDAJQDPQC-UHKLXPPTSA-N

> <FORMULA>
C7H13NO7

> <MOLECULAR_WEIGHT>
223.1806

> <EXACT_MASS>
223.069201775

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.5445811758174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-3.722813118

> <ALOGPS_LOGS>
0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.498070571688928

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.136243920341105

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9816727303861086

> <JCHEM_POLAR_SURFACE_AREA>
153.47000000000003

> <JCHEM_REFRACTIVITY>
44.08800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$