Mrv1572004191601072D          

 16 18  0  0  0  0            999 V2000
    1.6374   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374    1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -0.6243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8367    1.0257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3358   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    0.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -0.2118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5512    0.6132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5908   -1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    1.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208    0.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431   -1.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    1.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  1  1  6  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  6  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
  5 15  1  1  0  0  0
  6 16  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12328

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC[C@]([H])(O1)[C@]1(C)C(=O)OC(=O)[C@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-

> <INCHI_KEY>
DHZBEENLJMYSHQ-XCVPVQRUSA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.202

> <EXACT_MASS>
196.073558866

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.535125338231047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.0²,⁶]decane-3,5-dione

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.0591830693333333

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.181485683637536

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
45.40330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cantharidin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12328

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Cantharidin

> <SYNONYMS>
1,2-Dimethyl-3,6-epoxyperhydrophthalic anhydride; Cantharidin; Cantharidine; Cantharone; exo-1,2-cis-Dimethyl-3,6-epoxyhexahydrophthalic anhydride; Kantharidin

> <PRODUCTS>
Canthacur-PS; Cantharidin 0.7%; Cantharidin 1% / Podophyllum Resin 5% / Salicylic Acid 30%; Cantharone Plus; Ycanth

$$$$