Vicine
  Mrv2104 06072104262D          

 21 22  0  0  0  0            999 V2000
    1.2701    0.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    1.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822    1.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    0.1825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9786   -0.4508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -0.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943    0.7836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    2.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -0.6440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6906   -0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574    0.1897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3489   -1.0555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0823   -1.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -0.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609   -0.6333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7765    0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -1.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801   -1.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957    0.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  6  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 14 19  1  1  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
  8 12  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000792

> <DATABASE_NAME>
phytohub

> <SMILES>
NC1=NC(N)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/s2

> <INCHI_KEY>
KGNGTSCIQCLKEH-ZKEZNTQINA-N

> <FORMULA>
C10H16N4O7

> <MOLECULAR_WEIGHT>
304.259

> <EXACT_MASS>
304.101898871

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.21268478754823875

> <JCHEM_AVERAGE_POLARIZABILITY>
27.254259853783573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-diamino-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydropyrimidin-4-one

> <ALOGPS_LOGP>
-2.31

> <JCHEM_LOGP>
-3.8346212716666663

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20722773784929

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.568430681720982

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0128961382348867

> <JCHEM_POLAR_SURFACE_AREA>
192.88

> <JCHEM_REFRACTIVITY>
75.46519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diamino-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H-pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$