Progoitrin
  Mrv2104 06072104262D          

 25 25  0  0  0  0            999 V2000
   -1.5014    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    2.5736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848    1.1933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    3.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    3.1569    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    3.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    2.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184    3.1569    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7772    1.0828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4932    1.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4447    1.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813    1.8431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8572    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169    2.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931    1.0181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6404    1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    0.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235    1.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1900    1.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    1.6220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8188    1.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    2.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843    0.8634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    2.0199    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
  5  8  1  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
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 24  1  1  0  0  0
 23 25  2  0  0  0  0
M  CHG  1   8  -1
M  END
> <DATABASE_ID>
PHUB000818

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/b12-7+/t5-,6?,8+,9-,10?,11-/s2

> <INCHI_KEY>
MYHSVHWQEVDFQT-SULMERLZNA-M

> <FORMULA>
C11H18NO10S2

> <MOLECULAR_WEIGHT>
388.38

> <EXACT_MASS>
388.037761712

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000045032964775

> <JCHEM_AVERAGE_POLARIZABILITY>
34.648995153748544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5S)-2-{[(1E,3R)-3-hydroxy-1-[(sulfonatooxy)imino]pent-4-en-1-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-3.84562464985445

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.445277285282291

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.59061489767781

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4496837995017546

> <JCHEM_POLAR_SURFACE_AREA>
189.16999999999996

> <JCHEM_REFRACTIVITY>
79.5379

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5S)-2-{[(1E,3R)-3-hydroxy-1-[(sulfonatooxy)imino]pent-4-en-1-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$