Mrv1652309032023492D          

 16 17  0  0  1  0            999 V2000
   -0.2649   -0.0103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5196    0.2409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396    0.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037    0.0034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3457   -0.7745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9102   -0.0860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -1.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936    1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -1.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    0.9465    0.0000 N   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  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  6  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021871

> <DATABASE_NAME>
foodb

> <SMILES>
NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
CKTSBUTUHBMZGZ-SHYZEUOFSA-N

> <FORMULA>
C9H13N3O4

> <MOLECULAR_WEIGHT>
227.2172

> <EXACT_MASS>
227.090605919

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.64578911898849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-1.8968792213333328

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.78753514288664

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.894899521324458

> <JCHEM_PKA_STRONGEST_BASIC>
0.3081753362314522

> <JCHEM_POLAR_SURFACE_AREA>
108.38

> <JCHEM_REFRACTIVITY>
53.0341

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-deoxycytidine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021871

> <GENERIC_NAME>
Deoxycytidine

$$$$