Mrv1909 04102018372D          

 17 18  0  0  0  0            999 V2000
    0.8119   -1.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -1.9510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2680   -1.9510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5229   -1.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -0.6815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1444    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    0.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    1.3810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    2.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    0.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529   -2.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734   -2.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419   -2.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  1  2  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  1  0  0  0  0
  5  9  1  1  0  0  0
  2  3  1  0  0  0  0
  3 15  1  1  0  0  0
  3  4  1  0  0  0  0
 15 16  1  0  0  0  0
  4  5  1  0  0  0  0
  2 17  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00720

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN([C@H]2C[C@H](N)[C@@H](CO)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4,11H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
ADVCGXWUUOVPPB-XLPZGREQSA-N

> <FORMULA>
C10H15N3O4

> <MOLECULAR_WEIGHT>
241.247

> <EXACT_MASS>
241.106255975

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.984921868661863

> <JCHEM_AVERAGE_POLARIZABILITY>
23.555241388672005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-1.516312885512773

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.625014986426265

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.995323892472593

> <JCHEM_PKA_STRONGEST_BASIC>
8.848258214548393

> <JCHEM_POLAR_SURFACE_AREA>
104.89

> <JCHEM_REFRACTIVITY>
57.0695

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[5-(hydroxymethyl)-1,2-oxazol-3-yl]sulfamoyl}phenyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00720

> <NAME>
3'-Aminothymidine

> <CAS_NUMBER>
52450-18-7

> <UNII>
7W21M0C25B

$$$$