Mrv0541 02231216142D          

 20 20  0  0  1  0            999 V2000
   -1.6328    3.0647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183    2.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183    1.8272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6328    1.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473    1.8272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    2.2397    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7598    1.1127    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9348    2.5416    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2038    1.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2038    0.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106    1.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106    2.6522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    3.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981    3.9217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3868    4.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231    3.9217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4080    4.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    3.1371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9627    2.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    2.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
M  CHG  3   6  -1   7  -1   8  -1
M  END
> <DATABASE_ID>
DB02492

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H](OS([O-])([O-])[O-])[C@@H](O)CN1C[C@@H](O)[C@H](O)[C@H]1CO

> <INCHI_IDENTIFIER>
InChI=1S/C9H21NO9S/c11-3-5-9(15)7(14)2-10(5)1-6(13)8(4-12)19-20(16,17)18/h5-9,11-18H,1-4H2/p-3/t5-,6+,7-,8+,9-/m1/s1

> <INCHI_KEY>
InChIKey=YWOSRVQDYDWMAB-QKCLAQEOSA-K

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
29.09498249009875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
316.070226869

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_FORMULA>
C9H18NO9S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3S)-4-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroxybutan-2-yl]oxy}-$l^{4}-sulfanetris(olate)

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-3.9381171156666666

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MASS>
316.306

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.744550653185431

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.141820922890307

> <JCHEM_PKA_STRONGEST_BASIC>
6.979313607115662

> <JCHEM_POLAR_SURFACE_AREA>
182.79999999999998

> <JCHEM_REFRACTIVITY>
62.99400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ghavamiol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02492

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ghavamiol

$$$$