Mrv1909 12081916582D          

 26 27  0  0  0  0            999 V2000
   -1.8133   -0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844   -1.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279   -1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279   -3.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    0.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    2.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    3.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279    0.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844    0.6044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675    0.5758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844    2.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    1.8591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989   -0.6330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0989   -1.4580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3844   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -1.8705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3300    1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989    1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989    1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675    2.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    0.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    0.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844    2.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    2.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
 14  2  1  6  0  0  0
 16  3  1  1  0  0  0
  4 19  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8 23  2  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
 10 17  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 25  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 18 22  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02214

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)N([H])C2=C(N([H])C(=O)C(=O)N2C[C@H](O)[C@H](O)[C@H](O)CO)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O8/c16-2-4(18)6(19)3(17)1-15-7-5(12-9(21)10(15)22)8(20)14-11(23)13-7/h3-4,6,16-19H,1-2H2,(H,12,21)(H2,13,14,20,23)/t3-,4+,6-/m0/s1

> <INCHI_KEY>
MIBROOURCUHKMD-RPDRRWSUSA-N

> <FORMULA>
C11H14N4O8

> <MOLECULAR_WEIGHT>
330.2509

> <EXACT_MASS>
330.081163444

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.893706769155987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,2,3,4,5,6,7,8-octahydropteridine-2,4,6,7-tetrone

> <ALOGPS_LOGP>
-1.97

> <JCHEM_LOGP>
-4.777293309666666

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.738151756897999

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.92118600599088

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741788104471976

> <JCHEM_POLAR_SURFACE_AREA>
188.53

> <JCHEM_REFRACTIVITY>
79.6455

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
immucillin G

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02214

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02766

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6,7-dioxo-5H-8-ribitylaminolumazine

$$$$