Mrv1718001051815262D          

 17 17  0  0  1  0            999 V2000
   -4.6213    1.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1363    1.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719    2.6928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2924    2.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.4660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.1384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    2.5429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1333    2.5429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8477    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    2.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    3.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    3.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  2  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  6  0  0  0
 11 16  1  1  0  0  0
 10 17  1  1  0  0  0
M  END
> <DATABASE_ID>
DB06297

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C(=N/O)C1=NC=C(N1)[C@@H](O)[C@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O5/c1-4(12-17)9-10-2-5(11-9)7(15)8(16)6(14)3-13/h2,6-8,13-17H,3H2,1H3,(H,10,11)/b12-4+/t6-,7-,8-/m1/s1

> <INCHI_KEY>
AMXVYJYMZLDINS-RSWLNLDNSA-N

> <FORMULA>
C9H15N3O5

> <MOLECULAR_WEIGHT>
245.235

> <EXACT_MASS>
245.101170595

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.956343517422454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R)-1-{2-[(1E)-1-(hydroxyimino)ethyl]-1H-imidazol-5-yl}butane-1,2,3,4-tetrol

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-2.938905484666667

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.541926861205912

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.726095976525936

> <JCHEM_PKA_STRONGEST_BASIC>
4.6481441802544525

> <JCHEM_POLAR_SURFACE_AREA>
142.19

> <JCHEM_REFRACTIVITY>
57.2954

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R)-1-{2-[(1E)-1-(hydroxyimino)ethyl]-3H-imidazol-4-yl}butane-1,2,3,4-tetrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06297

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LX-2931

$$$$