Mrv1909 11212219322D          

 17 18  0  0  1  0            999 V2000
    0.7145    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    1.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 14 11  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16  9  1  0  0  0  0
 16 17  1  1  0  0  0
M  END
> <DATABASE_ID>
DB17151

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(CN1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h3-6,13-15H,1-2H2,(H3,9,10,11,16)/t3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
LJIRBXZDQGQUOO-KVTDHHQDSA-N

> <FORMULA>
C8H14N4O5

> <MOLECULAR_WEIGHT>
246.223

> <EXACT_MASS>
246.096419567

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.001329481656059

> <JCHEM_AVERAGE_POLARIZABILITY>
22.909831154323065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,5,6-tetrahydro-1,3,5-triazin-2-one

> <ALOGPS_LOGP>
-2.76

> <JCHEM_LOGP>
-3.1539692436666664

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.935543424464203

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.559216820650557

> <JCHEM_PKA_STRONGEST_BASIC>
6.756048942032949

> <JCHEM_POLAR_SURFACE_AREA>
140.64000000000001

> <JCHEM_REFRACTIVITY>
52.59459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-dihydro-5-azacytidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17151

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
5,6-dihydro-5-azacytidine

> <SYNONYMS>
1,3,5-triazin-2(1h)-one, 4-amino-5,6-dihydro-1-.beta.-d-ribofuranosyl-

$$$$