Mrv0541 02231216062D          

 14 15  0  0  1  0            999 V2000
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02294

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1[C@H](O)[C@@H](O)[C@H](O)C2=NN=NN12

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-5,11-14H,1H2/t2-,3-,4+,5-/m0/s1

> <INCHI_KEY>
InChIKey=UCJXQRFJERKPOZ-KLVWXMOXSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
17.388062696379354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
202.070204828

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6S,7R,8R)-5-(hydroxymethyl)-5H,6H,7H,8H-[1,2,3,4]tetrazolo[1,5-a]pyridine-6,7,8-triol

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-3.1920450916666665

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MASS>
202.168

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.293264168527458

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.054077879923948

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8586930150605996

> <JCHEM_POLAR_SURFACE_AREA>
124.52000000000001

> <JCHEM_REFRACTIVITY>
55.3413

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nojirimycine tetrazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02294

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5r,6s,7s,8s)-5-Hydroxymethyl-6,7,8-Trihydroxy-Tetrazolo[1,5-a]Piperidine

$$$$