Mrv1909 06162103272D          

 17 18  0  0  1  0            999 V2000
    1.3113    0.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871    0.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705   -1.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -0.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -1.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402   -0.0674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8344    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268    0.7294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9659   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -0.4099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3741    0.0630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7067   -1.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -0.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537   -0.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560    1.3668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
 12  2  1  1  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  1  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  6  0  0  0
 10 11  1  0  0  0  0
 11 16  1  6  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08648

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C[C@](C[C@H](O1)C(O)=O)(C=C[C@H]2O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1

> <INCHI_KEY>
KRZHNRULRHECRF-JQCUSGDOSA-N

> <FORMULA>
C10H12O6

> <MOLECULAR_WEIGHT>
228.1987

> <EXACT_MASS>
228.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9990111795626848

> <JCHEM_AVERAGE_POLARIZABILITY>
20.303459340954717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5S,8R)-8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.3619323086666671

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.0711337349434045

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3138767037624937

> <JCHEM_PKA_STRONGEST_BASIC>
-3.313517605269056

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
51.19000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4S,5R)-4-(benzylamino)-5-(methylsulfanyl)cyclopentane-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08648

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-Hydroxy-2-oxa-bicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid

$$$$