Mrv1909 05201914332D          

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M  ISO  1  23  18
M  END
> <DATABASE_ID>
DB14900

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C=C2CN(CCCCNC(=O)C3=C(OCC[18F])C=CC(C)=C3)CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H33FN2O4/c1-18-6-7-22(32-13-9-26)21(14-18)25(29)27-10-4-5-11-28-12-8-19-15-23(30-2)24(31-3)16-20(19)17-28/h6-7,14-16H,4-5,8-13,17H2,1-3H3,(H,27,29)/i26-1

> <INCHI_KEY>
QVRVXSZKCXFBTE-KPVNRNJOSA-N

> <FORMULA>
C25H33FN2O4

> <MOLECULAR_WEIGHT>
443.55

> <EXACT_MASS>
443.244970218

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
50.47402401407184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)butyl]-2-[2-(¹⁸F)fluoroethoxy]-5-methylbenzamide

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.6492880863333332

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.20156996499666

> <JCHEM_PKA_STRONGEST_BASIC>
8.00063306728683

> <JCHEM_POLAR_SURFACE_AREA>
60.03

> <JCHEM_REFRACTIVITY>
124.51539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14900

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ISO-1 F-18

> <SYNONYMS>
[18F]ISO-1; F-18-ISO

$$$$