Mrv0541 02231217482D          

 16 18  0  0  1  0            999 V2000
    5.0807    0.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568    0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.6425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0005    1.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.6162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6131   -0.1633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9554   -0.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -0.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924    0.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379   -0.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9359   -0.8048    0.0000 O   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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
  8 14  1  0  0  0  0
  6 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04627

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@@H]2[C@@H](OC3=NC(=O)C=CN23)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O5/c12-3-4-6(14)7-8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4,6-8,12,14H,3H2/t4-,6-,7+,8-/m1/s1

> <INCHI_KEY>
UUGITDASWNOAGG-CCXZUQQUSA-N

> <FORMULA>
C9H10N2O5

> <MOLECULAR_WEIGHT>
226.1861

> <EXACT_MASS>
226.05897144

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0704870452893086e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
20.450523548923684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5R,6S)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.0^{2,6}]dodeca-8,11-dien-10-one

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-1.2669368793333333

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.695615793163674

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.978740933523222

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7661458967569037

> <JCHEM_POLAR_SURFACE_AREA>
91.59

> <JCHEM_REFRACTIVITY>
49.7752

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04627

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyclouridine

> <SYNONYMS>
2,2'-Anhydrouridine; 2,2'-O-Cyclouridine; O2,2'-Cyclouridine

$$$$