Mrv0541 05061305152D          

 25 29  0  0  0  0            999 V2000
    7.7967    1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6661    0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -0.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178    1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256   -0.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704    0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3566   -0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325   -0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1187   -0.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580    0.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -1.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2260   -1.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8092   -1.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0346    1.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7734   -0.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520    1.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132    0.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398   -0.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  2  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 18 10  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 21  1  1  0  0  0  0
 21  8  1  0  0  0  0
 22  3  1  0  0  0  0
 22 15  1  0  0  0  0
 23  9  1  0  0  0  0
 23 17  1  0  0  0  0
 24 10  1  0  0  0  0
 24 17  1  0  0  0  0
 25 14  1  0  0  0  0
 25 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024482

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C3CC(O)OC3O2)C2=C1C1=C(C(=O)OCC1)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O8/c1-21-8-5-9-12(7-4-10(18)24-17(7)23-9)14-11(8)6-2-3-22-15(19)13(6)16(20)25-14/h5,7,10,17-18H,2-4H2,1H3

> <INCHI_KEY>
PHYKMMVEUJESOM-UHFFFAOYSA-N

> <FORMULA>
C17H14O8

> <MOLECULAR_WEIGHT>
346.2883

> <EXACT_MASS>
346.068867424

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.8267636112759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹³,¹⁸]icosa-1(12),2(9),10,13(18)-tetraene-17,19-dione

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.7633041546666667

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.379199341148489

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9451382081816506

> <JCHEM_POLAR_SURFACE_AREA>
100.52000000000001

> <JCHEM_REFRACTIVITY>
80.89500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹³,¹⁸]icosa-1(12),2(9),10,13(18)-tetraene-17,19-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Aflatoxin G2a

> <CAS>
20421-10-7

$$$$