1262
  Mrv1909 07142017592D          

 16 17  0  0  1  0            999 V2000
    3.7464   -1.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -2.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -2.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.1794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.9152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4115   -1.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915   -1.9152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0790   -0.6455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9764   -2.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9  2  1  1  0  0  0
  3 13  1  0  0  0  0
  4 14  2  0  0  0  0
 12  5  1  6  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  6  0  0  0
  8 16  1  0  0  0  0
  6 14  1  0  0  0  0
 16  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03190

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC(O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O5/c12-2-5-4(13)1-6(16-5)11-3-9-7(14)10-8(11)15/h3-7,12-14H,1-2H2,(H,10,15)/t4-,5+,6+,7?/m0/s1

> <INCHI_KEY>
PYSWBWIEIPRUBR-CUWOBHIPSA-N

> <FORMULA>
C8H13N3O5

> <MOLECULAR_WEIGHT>
231.208

> <EXACT_MASS>
231.085520531

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0014422611616246898

> <JCHEM_AVERAGE_POLARIZABILITY>
20.93330720427484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.18

> <JCHEM_LOGP>
-1.772007489

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.7298783784337

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.903032800598226

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0015755590445376486

> <JCHEM_POLAR_SURFACE_AREA>
114.61999999999999

> <JCHEM_REFRACTIVITY>
49.7163

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03190

> <NAME>
5-aza-2'-deoxyuridine

> <UNII>
A4T487KX7E

$$$$