Mrv2104 06072104342D          

 25 25  0  0  1  0            999 V2000
    7.1944   -7.2103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4748   -7.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9035   -7.6318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2058   -6.3151    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644   -8.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8931   -8.4567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6231   -7.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1734   -8.8600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7448   -8.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6022   -8.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1631   -9.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049   -5.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049   -5.0615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7899   -6.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451   -9.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2179   -4.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9336   -5.0547    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5520   -5.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729   -5.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574   -6.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419   -5.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -6.3048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -5.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3461   -4.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6480   -5.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  6 10  1  1  0  0  0
  8 11  1  6  0  0  0
  6  8  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 25  1  0  0  0  0
 17 24  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001899

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,18,19,20)/b5-3+,13-8-/t7-,9-,10+,11-,12+/m1/s1

> <INCHI_KEY>
WKDRWPTXVNSBKA-FGZYSFEDSA-N

> <FORMULA>
C12H21NO9S3

> <MOLECULAR_WEIGHT>
419.48

> <EXACT_MASS>
419.037844782

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000044158745558

> <JCHEM_AVERAGE_POLARIZABILITY>
39.305724888578744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-2.486270168528186

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447642379812294

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.581169310433021

> <JCHEM_PKA_STRONGEST_BASIC>
-0.26990316073686327

> <JCHEM_POLAR_SURFACE_AREA>
166.10999999999999

> <JCHEM_REFRACTIVITY>
92.1472

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(Z)-[(4E)-5-(methylsulfanyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$