Mrv1533007211515522D          
 
 15 16  0  0  1  0            999 V2000
   17.0069  -13.6249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4991  -12.5345    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.3343  -13.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7485  -14.4108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2212  -12.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875  -12.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6758  -13.6249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9236  -14.4108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2371  -15.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2212  -11.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875  -11.2812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8934  -13.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4351  -15.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4991  -10.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7235  -12.5628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  6  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
  7  8  1  0  0  0  0
 11 14  2  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
M2MDB006080

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[N+]1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O4/c12-4-6-7(13)8(14)9(15-6)11-3-1-2-10-5-11/h1-3,5-9,12-14H,4H2/q+1/t6-,7-,8-,9-/m1/s1

> <INCHI_KEY>
UAGYHIZGHDGMCY-FNCVBFRFSA-N

> <FORMULA>
C9H13N2O4

> <MOLECULAR_WEIGHT>
213.212

> <EXACT_MASS>
213.086983327

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.520681644513036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1λ⁵-pyrimidin-1-ylium

> <ALOGPS_LOGP>
-2.83

> <JCHEM_LOGP>
-6.1697763138050785

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.658381598003473

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.720199727030138

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9841647658438717

> <JCHEM_POLAR_SURFACE_AREA>
86.69000000000001

> <JCHEM_REFRACTIVITY>
49.9521

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1λ⁵-pyrimidin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23971

> <GENERIC_NAME>
Pyrimidine nucleoside

$$$$