Mrv0541 05061307352D          

 24 27  0  0  0  0            999 V2000
    2.4950   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -1.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828    2.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   -0.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323    1.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    1.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2761    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083    0.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588    1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150    1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257   -0.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280    2.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655    2.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637   -0.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    0.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454    2.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19  9  1  0  0  0  0
 20 12  2  0  0  0  0
 21 16  2  0  0  0  0
 22 17  2  0  0  0  0
 23 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028222

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC1OC2CC(=O)OC2C2=C1C(=O)C1=C(C=CC=C1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O6/c1-2-4-10-14-15(18-11(23-10)7-12(20)24-18)16(21)8-5-3-6-9(19)13(8)17(14)22/h3,5-6,10-11,18-19H,2,4,7H2,1H3

> <INCHI_KEY>
AVCPRTNVVRPELB-UHFFFAOYSA-N

> <FORMULA>
C18H16O6

> <MOLECULAR_WEIGHT>
328.316

> <EXACT_MASS>
328.094688244

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.17257602842693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-17-propyl-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.4245802486666665

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.412286959207568

> <JCHEM_PKA_STRONGEST_BASIC>
-4.222703861569621

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
83.38589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-17-propyl-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Frenolicin B

> <CAS>
68930-68-7

$$$$