Mrv1652310241918272D          

 18 19  0  0  0  0            999 V2000
 9980.5524 9982.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9982.3404 9982.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9982.8104 9980.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.5238 9980.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9979.3307 9981.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9977.9023 9979.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9979.3307 9980.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.6161 9980.3381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9978.6161 9979.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.3307 9979.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.0453 9979.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.0453 9980.3381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9981.4295 9980.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9980.7621 9980.7404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9981.0170 9981.5251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9981.8420 9981.5251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9982.0969 9980.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9979.3307 9978.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 12  1  0  0  0  0
 11 12  1  0  0  0  0
  7  5  2  0  0  0  0
  9  6  1  0  0  0  0
 15  1  1  6  0  0  0
 14 12  1  1  0  0  0
 17  3  1  1  0  0  0
 16  2  1  6  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022351

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N=C1N

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

> <INCHI_KEY>
ZAYHVCMSTBRABG-JXOAFFINSA-N

> <FORMULA>
C10H15N3O5

> <MOLECULAR_WEIGHT>
257.2432

> <EXACT_MASS>
257.101170605

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.537597480023877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-2.4019667949999994

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.933684116802407

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.55323062400565

> <JCHEM_PKA_STRONGEST_BASIC>
0.13746485112525675

> <JCHEM_POLAR_SURFACE_AREA>
128.61

> <JCHEM_REFRACTIVITY>
58.9019

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methylcytidine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022351

> <GENERIC_NAME>
5-Methylcytidine

$$$$