Mrv0541 02231216282D          

 19 21  0  0  1  0            999 V2000
   -0.4820   -4.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  5 10  1  1  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 10 19  4  0  0  0  0
 13 19  4  0  0  0  0
M  END
> <DATABASE_ID>
DB02796

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)c1cnc2c1N=CNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,3,5,8-10,15-17H,2H2,(H,13,14,18)/t5-,8-,9+,10-/m0/s1

> <INCHI_KEY>
InChIKey=GPJICFPVOAERJL-RAWIJENESA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.77506140433787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
266.077695509

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12N3O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.48

> <JCHEM_LOGP>
-2.7588600230000004

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MASS>
266.2301

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.662431427843359

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.948410630195841

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5481415796175613

> <JCHEM_POLAR_SURFACE_AREA>
128.56

> <JCHEM_REFRACTIVITY>
59.83039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-deazainosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02796

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Deazainosine

$$$$