Mrv0541 02241222172D          
 
 12 12  0  0  1  0            999 V2000
   10.8206   -8.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5362   -8.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1088   -8.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8169   -7.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5362   -9.2988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1088   -9.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5249   -6.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1050   -6.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8206   -9.7169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2480   -9.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3969   -9.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8169  -10.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  2  0  0  0  0
  9 12  1  6  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04347

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1

> <INCHI_KEY>
SLWWJZMPHJJOPH-PHDIDXHHSA-N

> <FORMULA>
C7H8O5

> <MOLECULAR_WEIGHT>
172.1354

> <EXACT_MASS>
172.037173366

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998986005440749

> <JCHEM_AVERAGE_POLARIZABILITY>
14.914256177773638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-1.024897902666667

> <ALOGPS_LOGS>
-0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.418223052309072

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.022197769934637

> <JCHEM_PKA_STRONGEST_BASIC>
-3.267045608344054

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
38.1936

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04347

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01191

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Dehydroshikimate

$$$$