Mrv0541 02241214402D          

 16 16  0  0  0  0            999 V2000
   -1.9264   -0.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    0.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725    0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    0.1668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373   -1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -1.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    1.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842    1.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029   -0.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236   -1.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -2.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023403

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C1=NC(=CN1)C(O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O5/c1-4(13)9-10-2-5(11-9)7(15)8(16)6(14)3-12/h2,6-8,12,14-16H,3H2,1H3,(H,10,11)

> <INCHI_KEY>
CQSIXFHVGKMLGQ-UHFFFAOYSA-N

> <FORMULA>
C9H14N2O5

> <MOLECULAR_WEIGHT>
230.2179

> <EXACT_MASS>
230.090271568

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.18931942228656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-(1,2,3,4-tetrahydroxybutyl)-1H-imidazol-2-yl]ethan-1-one

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-2.6347252863333335

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.575626943713534

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.354812678326882

> <JCHEM_PKA_STRONGEST_BASIC>
3.225457327337835

> <JCHEM_POLAR_SURFACE_AREA>
126.67

> <JCHEM_REFRACTIVITY>
53.1491

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(1,2,3,4-tetrahydroxybutyl)-1H-imidazol-2-yl]ethanone

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole

> <CAS>
94944-70-4

$$$$