Mrv1652310211602262D          

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    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  7  9  1  0  0  0  0
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  9 11  1  0  0  0  0
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  2 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12812

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(COC2=C(OC)C=C3C(OC(=O)C4=CC(=CC=C34)C(C)O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22O6/c1-14(25)16-6-9-18-19-11-22(28-3)23(12-21(19)30-24(26)20(18)10-16)29-13-15-4-7-17(27-2)8-5-15/h4-12,14,25H,13H2,1-3H3

> <INCHI_KEY>
YEAHTLOYHVWAKW-UHFFFAOYSA-N

> <FORMULA>
C24H22O6

> <MOLECULAR_WEIGHT>
406.434

> <EXACT_MASS>
406.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.230405215756164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(1-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]-6H-benzo[c]chromen-6-one

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.8260120189999993

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.58929385317781

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978442868620025

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
112.176

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(1-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12812

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Palomid 529

> <SYNONYMS>
6H-DIBENZO(B,D)PYRAN-6-ONE, 8-(1-HYDROXYETHYL)-2-METHOXY-3-((4-METHOXYPHENYL)METHOXY)-; 8-(1-HYDROXY-ETHYL)-2-METHOXY-3-(4-METHOXY-BENZYLOXY)-BENZO(C)CHROMEN-6-ONE; 8-(1-Hydroxy-ethyl)-2-methoxy-3-(4-methoxy-benzyloxy)-benzo[c]chromen-6-one; PALOMID-529

$$$$