Mrv0541 04121518222D          

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    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2136   -1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0056539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(OCO2)C=C1C1=COC2=CC(OCC=C(C)C)=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O6/c1-13(2)6-7-25-14-4-5-15-19(8-14)26-11-17(22(15)23)16-9-20-21(28-12-27-20)10-18(16)24-3/h4-6,8-11H,7,12H2,1-3H3

> <INCHI_KEY>
HIMSTRVEHVBQCS-UHFFFAOYSA-N

> <FORMULA>
C22H20O6

> <MOLECULAR_WEIGHT>
380.396

> <EXACT_MASS>
380.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.81985798288916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-7-[(3-methylbut-2-en-1-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
4.006705380666666

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.304770348826345

> <JCHEM_POLAR_SURFACE_AREA>
63.220000000000006

> <JCHEM_REFRACTIVITY>
103.5517

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maximaisoflavone C

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0056539

> <GENERIC_NAME>
Maximaisoflavone C

$$$$