Mrv1909 12271913382D          

 16 17  0  0  0  0            999 V2000
    0.9332   -1.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -2.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    0.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658    2.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658    0.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487    1.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466   -1.9510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2658   -0.6815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4016   -1.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783   -1.9510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1631   -2.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    1.6367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  7  2  1  1  0  0  0
  3 12  2  0  0  0  0
  4 15  2  0  0  0  0
  8  5  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03274

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)C=CN([C@H]2C[C@H](O)[C@@H](C)O2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O4/c1-5-6(12)4-8(15-5)11-3-2-7(13)10-9(11)14/h2-3,5-6,8,12H,4H2,1H3,(H,10,13,14)/t5-,6+,8-/m1/s1

> <INCHI_KEY>
FDCFKLBIAIKUKB-GKROBHDKSA-N

> <FORMULA>
C9H12N2O4

> <MOLECULAR_WEIGHT>
212.2026

> <EXACT_MASS>
212.079706882

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0019652641351258176

> <JCHEM_AVERAGE_POLARIZABILITY>
19.959067728286886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <JCHEM_LOGP>
-0.4676941119999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.091576401055807

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.705742647755976

> <JCHEM_PKA_STRONGEST_BASIC>
-3.203144908644203

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
49.511199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03274

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01151

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2',5'-Dideoxyuridine

$$$$