Mrv2304 10052319452D          

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M  ISO  1  34  18
M  END
> <DATABASE_ID>
DB18657

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(CC2=NNC(=O)C3=CC=CC=C23)C=C1C(=O)N1CCN(CC1)C(=O)C1=CC=C([18F])C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H22F2N4O3/c28-19-8-6-18(7-9-19)26(35)32-11-13-33(14-12-32)27(36)22-15-17(5-10-23(22)29)16-24-20-3-1-2-4-21(20)25(34)31-30-24/h1-10,15H,11-14,16H2,(H,31,34)/i28-1

> <INCHI_KEY>
LTZZZXXIKHHTMO-GLOFJIOZSA-N

> <FORMULA>
C27H22F2N4O3

> <MOLECULAR_WEIGHT>
487.497

> <EXACT_MASS>
487.168531414

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5929092898335644

> <JCHEM_AVERAGE_POLARIZABILITY>
48.076679654995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(4-fluoro-3-{4-[4-(18F)fluorobenzoyl]piperazine-1-carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one

> <JCHEM_LOGP>
3.180958574666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.962529272672535

> <JCHEM_PKA_STRONGEST_BASIC>
0.8440756003633745

> <JCHEM_POLAR_SURFACE_AREA>
82.08000000000001

> <JCHEM_REFRACTIVITY>
131.01459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4-fluoro-3-{4-[4-(18F)fluorobenzoyl]piperazine-1-carbonyl}phenyl)methyl]-2H-phthalazin-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18657

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PARPI F-18

> <SYNONYMS>
(18F)PARPI; 1(2h)-phthalazinone, 4-((4-fluoro-3-((4-(4-(fluoro-18f)benzoyl)-1-piperazinyl)carbonyl)phenyl)methyl)-

$$$$