Mrv1909 02102017242D          

 17 17  0  0  0  0            999 V2000
   -0.7064    0.4079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0038    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245    0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168   -0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245    1.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    0.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206    0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216   -0.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -1.2508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1349    0.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092    1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245   -1.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038   -1.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  1  0  0  0
  8 13  1  0  0  0  0
 13 17  1  6  0  0  0
M  END
> <DATABASE_ID>
DB08427

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10+

> <INCHI_KEY>
FPWMCUPFBRFMLH-XGAOUMNUSA-N

> <FORMULA>
C10H10O6

> <MOLECULAR_WEIGHT>
226.1828

> <EXACT_MASS>
226.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.999294790267756

> <JCHEM_AVERAGE_POLARIZABILITY>
19.731181576772162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1s,4s)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
0.06097045266666673

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8702413770826913

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8625802714644415

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1244212194274477

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
53.55400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxyminocycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08427

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Prephenic acid

> <SYNONYMS>
(1s,4s)-prephenic acid; cis-1-Carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propanoic acid; cis-prephenic acid

$$$$