Mrv0541 05061307042D          

 30 33  0  0  0  0            999 V2000
    8.5079    0.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234    3.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163    2.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465    3.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2675    0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    2.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7868    2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853    2.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285    2.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4639    1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8308    1.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5905    2.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7407    1.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235    1.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9967    0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    1.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6345    1.3412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    3.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1538    2.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199   -0.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067   -0.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    2.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738    0.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 12  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21  5  1  0  0  0  0
 22 13  1  0  0  0  0
 23  6  2  0  0  0  0
 24 10  2  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 20  2  0  0  0  0
 28 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 18  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011366

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=C2C(OC3=C(OC2=O)C(O)=C2OC(C)(C)CC(=O)C2=C3C)=C(C=O)C(O)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C21H17ClO8/c1-7-12-17(9(6-23)14(25)13(7)22)28-16-8(2)11-10(24)5-21(3,4)30-18(11)15(26)19(16)29-20(12)27/h6,25-26H,5H2,1-4H3

> <INCHI_KEY>
BUWVABSQGVRXOI-UHFFFAOYSA-N

> <FORMULA>
C21H17ClO8

> <MOLECULAR_WEIGHT>
432.808

> <EXACT_MASS>
432.061195227

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.238515584562556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-5,12-dihydroxy-7,15,15,19-tetramethyl-9,17-dioxo-2,10,14-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3,5,7,12,18-hexaene-4-carbaldehyde

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
5.033451457

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.031548429765245

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.820577856460626

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9264539980197055

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000003

> <JCHEM_REFRACTIVITY>
107.53999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-5,12-dihydroxy-7,15,15,19-tetramethyl-9,17-dioxo-2,10,14-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3,5,7,12,18-hexaene-4-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011366

> <GENERIC_NAME>
Mollicellin F

$$$$