Mrv1909 11302221352D          

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   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB17263

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C(CC=C(C)C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O6/c1-11(2)4-6-13-15(23)9-16(24)20-17(25)10-18(27-21(13)20)12-5-7-14(22)19(8-12)26-3/h4-5,7-10,22-24H,6H2,1-3H3

> <INCHI_KEY>
IHRNYHWGJUMPFJ-UHFFFAOYSA-N

> <FORMULA>
C21H20O6

> <MOLECULAR_WEIGHT>
368.385

> <EXACT_MASS>
368.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.867706517025745

> <JCHEM_AVERAGE_POLARIZABILITY>
38.383242322779765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.277584867333333

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.09946181559597

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.409119881722959

> <JCHEM_PKA_STRONGEST_BASIC>
-4.776260583563379

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
103.6199

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-({3-bromo-4-[3-(¹⁸F)fluoropropoxy]phenyl}methyl)guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17263

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Caflanone

> <SYNONYMS>
4h-1-benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-

$$$$