5460580
  -OEChem-10051720023D

 24 24  0     1  0  0  0  0  0999 V2000
    1.1190   -0.0374   -0.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -1.8808    0.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396    0.1607   -1.7279 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2234   -0.7086    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636   -0.0122    0.6524 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1166   -1.8180   -0.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627   -0.2867    0.3044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9440   -0.8610    0.0060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0492    0.1555    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585    0.9951    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003    1.3572    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    1.7361    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -0.1618   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    0.3754   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474   -0.5821   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890    1.5687   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013   -1.0447    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -1.3329   -0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    1.3205    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121    2.0757    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176    2.6502    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -1.4908    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    2.2223   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    1.9241   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  CHG  2   3  -1   5  -1
M  END
> <DATABASE_ID>
DB02793

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NTGWPRCCOQCMGE-YUMQZZPRSA-L/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m0/s1

> <INCHI_KEY>
NTGWPRCCOQCMGE-YUMQZZPRSA-L

> <FORMULA>
C10H8O6

> <MOLECULAR_WEIGHT>
224.169

> <EXACT_MASS>
224.033185137

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.45753326302887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6S)-5-[(1-carboxylatoeth-1-en-1-yl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylate

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
-0.12549059733333331

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.193366544817536

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.389432923694941

> <JCHEM_PKA_STRONGEST_BASIC>
-3.571763680746476

> <JCHEM_POLAR_SURFACE_AREA>
109.72000000000001

> <JCHEM_REFRACTIVITY>
75.9843

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isochorismate

> <JCHEM_VEBER_RULE>
0

$$$$