OX1
  Mrv0541 02241214012D          

 22 25  0  0  0  0            999 V2000
    1.4506   -0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    1.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    0.3790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2221    1.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0917   -0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    1.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    0.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    2.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494    0.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346    0.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999    1.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042   -1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124   -2.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -2.0958    0.0000 O   0  0  0  0  0  0  0  0  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
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  1  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08332

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@]12OO[C@@](CCC(O)=O)(C3=CC=CC=C13)C1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O4/c1-17-12-6-2-4-8-14(12)18(22-21-17,11-10-16(19)20)15-9-5-3-7-13(15)17/h2-9H,10-11H2,1H3,(H,19,20)/t17-,18+

> <INCHI_KEY>
InChIKey=IOWYALZFEJOVHO-HDICACEKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.860887474528017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
296.104859

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1s,8s)-8-methyl-15,16-dioxatetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl]propanoic acid

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.3102174296666664

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
296.3172

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.117313863972055

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9188379768206225

> <JCHEM_POLAR_SURFACE_AREA>
55.76

> <JCHEM_REFRACTIVITY>
80.2374

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1s,8s)-8-methyl-15,16-dioxatetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08332

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[2'-CARBOXYLETHYL]-10-METHYL-ANTHRACENE ENDOPEROXIDE

$$$$