Mrv0541 05061306162D          

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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3570   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
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  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM026796

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1COC(OC2=C3OC(=O)C=CC3=CC3=C2OC=C3)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O8/c17-9-6-22-16(12(20)11(9)19)24-15-13-8(3-4-21-13)5-7-1-2-10(18)23-14(7)15/h1-5,9,11-12,16-17,19-20H,6H2

> <INCHI_KEY>
HBYXUKYDTXEALZ-UHFFFAOYSA-N

> <FORMULA>
C16H14O8

> <MOLECULAR_WEIGHT>
334.2776

> <EXACT_MASS>
334.068867424

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.514443610940013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.0011845429999998158

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.399672209741183

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.234744500846475

> <JCHEM_PKA_STRONGEST_BASIC>
-3.428410607508362

> <JCHEM_POLAR_SURFACE_AREA>
118.59000000000002

> <JCHEM_REFRACTIVITY>
78.55250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[(3,4,5-trihydroxyoxan-2-yl)oxy]furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Xanthotoxol arabinoside

> <CAS>
160845-06-7

$$$$