Mrv1902 01271922172D          

 20 21  0  0  0  0            999 V2000
    0.1722   -0.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783   -1.0294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8358    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984    0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973   -0.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806   -1.8218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5750    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    0.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495    1.0609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567   -1.0334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9066   -1.8218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4044   -2.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548    1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -2.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756    1.6578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    2.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -1.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756    0.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   -1.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
  2 17  1  6  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04944

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CO)O[C@]([H])([C@H](O)[C@@H]1O)N1C=NC(C(N)=O)=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
RTRQQBHATOEIAF-UUOKFMHZSA-N

> <FORMULA>
C9H14N4O5

> <MOLECULAR_WEIGHT>
258.2313

> <EXACT_MASS>
258.096419578

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.028726428655748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-2.5583196740000003

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.779224768449037

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.449646702436821

> <JCHEM_PKA_STRONGEST_BASIC>
4.819993469292915

> <JCHEM_POLAR_SURFACE_AREA>
156.85

> <JCHEM_REFRACTIVITY>
58.269200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ceftobiprole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04944

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Acadesine

> <SYNONYMS>
Acadesina; Acadesine; Acadesinum; AICA-riboside

$$$$