Mrv2104 03172207592D          

 20 21  0  0  1  0            999 V2000
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 12  2  0  0  0  0
 10 14  1  0  0  0  0
 14 11  2  0  0  0  0
 15  6  1  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
  9 19  1  1  0  0  0
 10 20  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002381

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]1(CO)N=C(O)[C@]([H])(CC2=CC=C(O)C=C2)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O4/c15-6-10-12(18)13-9(11(17)14-10)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6H2,(H,13,18)(H,14,17)/t9-,10-/m0/s1

> <INCHI_KEY>
CHYMARRIVIIBNV-UWVGGRQHSA-N

> <FORMULA>
C12H14N2O4

> <MOLECULAR_WEIGHT>
250.254

> <EXACT_MASS>
250.095356939

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.05556698518273835

> <JCHEM_AVERAGE_POLARIZABILITY>
24.713593047108958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S)-3-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-3,6-dihydropyrazine-2,5-diol

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-0.581501698991344

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.9791478361241674

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8873929441279054

> <JCHEM_PKA_STRONGEST_BASIC>
4.689112808680595

> <JCHEM_POLAR_SURFACE_AREA>
105.64000000000001

> <JCHEM_REFRACTIVITY>
63.78180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S)-3-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-3,6-dihydropyrazine-2,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$