928
  Mrv0541 02231215062D          

 17 18  0  0  1  0            999 V2000
    4.1497   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -0.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -2.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002   -2.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    1.4868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    1.4868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    2.7243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -1.0607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0697   -1.8453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8947   -1.8453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4822   -0.5758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3797   -2.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  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 15  2  0  0  0  0
 13  6  1  6  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  6  0  0  0
M  END
> <DATABASE_ID>
DB00928

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
NMUSYJAQQFHJEW-KVTDHHQDSA-N

> <FORMULA>
C8H12N4O5

> <MOLECULAR_WEIGHT>
244.2047

> <EXACT_MASS>
244.080769514

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.293254872692239e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
21.49549178558361

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <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-dihydro-1,3,5-triazin-2-one

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-3.065332952

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.932867726830192

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.551469081398738

> <JCHEM_PKA_STRONGEST_BASIC>
1.958485647978124

> <JCHEM_POLAR_SURFACE_AREA>
140.97

> <JCHEM_REFRACTIVITY>
52.1932

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00928

> <SECONDARY_ACCESSION_NUMBERS>
APRD00809

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Azacitidine

> <SYNONYMS>
4-amino-1-beta-D-ribofuranosyl-s-triazin-2(1H)-one; 5-azacytidine; Azacitidina; Azacitidine; Azacitidinum; Azacytidine

> <PRODUCTS>
Azacitidine; Azacitidine Accord; Azacitidine Azacitidine; Azacitidine Betapharm; Azacitidine Celgene; Azacitidine For; Azacitidine Mylan; Azacitidine for Injection; Nat-azacitidine; Onureg; PMS-azacitidine for Injection; Reddy-azacitidine; Vidaza

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