Mrv0541 02241217052D          

 22 26  0  0  0  0            999 V2000
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    2.0717   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2172    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB002075

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC=C2C3CC4=C5C(OC1C25CCN3C)=C(O)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3

> <INCHI_KEY>
ZKLXUUYLEHCAMF-UHFFFAOYSA-N

> <FORMULA>
C18H19NO3

> <MOLECULAR_WEIGHT>
297.3484

> <EXACT_MASS>
297.136493479

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.581686755287695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,14,16-pentaen-10-ol

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.25233371155375

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3558880695985085

> <JCHEM_PKA_STRONGEST_BASIC>
11.091087068778185

> <JCHEM_POLAR_SURFACE_AREA>
41.93000000000001

> <JCHEM_REFRACTIVITY>
86.17739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,14,16-pentaen-10-ol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002075

> <GENERIC_NAME>
Oripavine

$$$$