Mrv1572004261603012D          

 24 25  0  0  0  0            999 V2000
    1.3693    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.0027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1067    5.5902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1067    4.7652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6078    4.3527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4492    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    7.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7718    3.9022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    6.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    5.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    5.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    3.9402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    3.9402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  6  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  1  0  0  0  0
  6 13  1  1  0  0  0
  7 14  1  1  0  0  0
  8 15  1  1  0  0  0
 16  9  1  0  0  0  0
 17  4  1  0  0  0  0
 10 17  1  6  0  0  0
 18  5  1  0  0  0  0
 18 10  1  0  0  0  0
 19  4  1  0  0  0  0
  5 20  1  1  0  0  0
  6 21  1  6  0  0  0
  7 22  1  1  0  0  0
  8 23  1  6  0  0  0
 10 24  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM032458

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]C1(O[C@@]2([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)C=CN=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO7/c12-3-5-6(13)7(14)8(15)10(18-5)17-4-1-2-11-9(4)16/h1-2,4-8,10,12-15H,3H2,(H,11,16)/t4?,5-,6-,7+,8-,10-/m0/s1

> <INCHI_KEY>
FHWQHJHJIXDREE-XPZKLCHOSA-N

> <FORMULA>
C10H15NO7

> <MOLECULAR_WEIGHT>
261.23

> <EXACT_MASS>
261.084851827

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.087510667538858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-2-[(2-hydroxy-3H-pyrrol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-4.878944848158538

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.235777008198403

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.83371855922602

> <JCHEM_PKA_STRONGEST_BASIC>
11.00205137733694

> <JCHEM_POLAR_SURFACE_AREA>
131.97000000000003

> <JCHEM_REFRACTIVITY>
56.62420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-2-[(2-hydroxy-3H-pyrrol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pisatoside

> <CAS>
18814-39-6

$$$$