Mrv1909 11261921542D          

 21 23  0  0  0  0            999 V2000
    0.0217    0.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -0.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603    1.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    2.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -2.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -1.9290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603   -1.6776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    0.1829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2906    0.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2920    1.2616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5078    1.5180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2492   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    2.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603   -0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -2.4153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458    0.0714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
 10  2  1  1  0  0  0
 11  3  1  1  0  0  0
  4 14  1  0  0  0  0
  5 18  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  6  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02796

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=CN2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,3,5,8-10,12,15-17H,2H2,(H,13,14,18)/t5-,8-,9-,10+/m1/s1

> <INCHI_KEY>
WKDMPDYUJKSXBW-KBHCAIDQSA-N

> <FORMULA>
C11H13N3O5

> <MOLECULAR_WEIGHT>
267.238

> <EXACT_MASS>
267.085520541

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.605629409297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-1.884748132666667

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.868475421212274

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.284690802338263

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3046612618303514

> <JCHEM_POLAR_SURFACE_AREA>
127.17

> <JCHEM_REFRACTIVITY>
64.25810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1S)-1-{[(1S)-1-carbamoyl-2-carboxyethyl]carbamoyl}-2-phenylethyl]amino}-4-phenylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02796

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00357

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-deazainosine

$$$$