Mrv1909 11121901292D          

 18 19  0  0  0  0            999 V2000
   -0.5317   -1.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846   -1.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -2.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846   -2.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965    0.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1335    0.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    1.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1335    2.6192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -1.1682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5473   -1.9539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1335   -0.6810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2802   -1.9539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2860   -0.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -2.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460    0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460    1.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1335    1.7916    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  6  0  0  0
 10  3  1  6  0  0  0
  4 14  1  0  0  0  0
  5 16  2  0  0  0  0
 11  6  1  1  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  1  1  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13921

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1N1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N3O5/c1-10(17)7(15)5(4-14)18-8(10)13-3-2-6(11)12-9(13)16/h2-3,5,7-8,14-15,17H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,10-/m1/s1

> <INCHI_KEY>
PPUDLEUZKVJXSZ-VPCXQMTMSA-N

> <FORMULA>
C10H15N3O5

> <MOLECULAR_WEIGHT>
257.246

> <EXACT_MASS>
257.101170595

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.39009800885083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-2.5169406159999994

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.78120572372987

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.432154058581194

> <JCHEM_PKA_STRONGEST_BASIC>
4.275594086958863

> <JCHEM_POLAR_SURFACE_AREA>
128.61

> <JCHEM_REFRACTIVITY>
59.183

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorphenesin carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13921

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-C-methylcytidine

> <SYNONYMS>
2'-C-Mecytosin; 2'C-Me-C

$$$$