Mrv0541 05061305092D          

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   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024347

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC)C=C(C=C1)C(=O)C1=NC=CC2=CC(OC)=C(OC)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H3

> <INCHI_KEY>
QJTBIAMBPGGIGI-UHFFFAOYSA-N

> <FORMULA>
C20H19NO5

> <MOLECULAR_WEIGHT>
353.3686

> <EXACT_MASS>
353.126322723

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.4988524043488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.9595684459999996

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.789372829350862

> <JCHEM_POLAR_SURFACE_AREA>
66.88000000000001

> <JCHEM_REFRACTIVITY>
96.40759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline

> <JCHEM_VEBER_RULE>
0

> <NAME>
Papaveraldine

> <CAS>
522-57-6

$$$$