Mrv1909 11302221472D          

 30 33  0  0  1  0            999 V2000
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   -2.1434    2.0625    0.0000 O   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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17264

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC(OC)=C1O)[C@@H]1COC2=C(C=CC(O)=C2C)[C@@H]1C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O6/c1-13-19(26)9-8-17-22(14-4-6-16(25)7-5-14)18(12-30-24(13)17)15-10-20(28-2)23(27)21(11-15)29-3/h4-11,18,22,25-27H,12H2,1-3H3/t18-,22-/m0/s1

> <INCHI_KEY>
JFVVPUGGRUGRBJ-AVRDEDQJSA-N

> <FORMULA>
C24H24O6

> <MOLECULAR_WEIGHT>
408.45

> <EXACT_MASS>
408.157288493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.570626200751848e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
42.22310428603889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-1-benzopyran-7-ol

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.5070144826666665

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.88114148463609

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.298139604988346

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4104818222699205

> <JCHEM_POLAR_SURFACE_AREA>
88.38000000000001

> <JCHEM_REFRACTIVITY>
113.5523

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-1-benzopyran-7-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17264

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TRX-E-002-1

> <SYNONYMS>
(+)-cis-4-(para-hydroxyphenyl)-7,4-dihydroxy-3,5-dimethoxy-8-methylisoflavan; Cantrixil

$$$$