Glucolepidiin
  Mrv2104 02162409562D          

 21 21  0  0  0  0            999 V2000
   -1.5015    1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    2.5738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850    1.1934    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317    3.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    3.1570    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    3.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    2.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184    3.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    1.0829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4935    1.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450    1.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1817    1.8432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8576    2.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172    2.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3933    1.0182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6407    1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899    0.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8239    1.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904    1.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870    1.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  1  0  0  0
  9 16  1  1  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000809

> <DATABASE_NAME>
phytohub

> <SMILES>
CC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1/C9H17NO9S2/c1-2-5(10-19-21(15,16)17)20-9-8(14)7(13)6(12)4(3-11)18-9/h4,6-9,11-14H,2-3H2,1H3,(H,15,16,17)/b10-5+/t4?,6-,7+,8?,9+/s2

> <INCHI_KEY>
ZPFWVYNZDHOONR-JJODWDJTNA-N

> <FORMULA>
C9H17NO9S2

> <MOLECULAR_WEIGHT>
347.35

> <EXACT_MASS>
347.034473479

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000044322571298

> <JCHEM_AVERAGE_POLARIZABILITY>
30.93650911324626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(E)-(1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid

> <JCHEM_LOGP>
-3.370790001329489

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447705671037804

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.658267041056201

> <JCHEM_PKA_STRONGEST_BASIC>
-0.43551011312331667

> <JCHEM_POLAR_SURFACE_AREA>
166.10999999999999

> <JCHEM_REFRACTIVITY>
70.052

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-(1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$