68389008
  -OEChem-11222216063D

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M  END
> <DATABASE_ID>
DB17163

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VBTUJTGLLREMNW-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
FC1=C(C=C(CN2C(=O)NC(=O)C3=C(F)C=CC=C23)C=C1)C(=O)N1CCN(CC1)C1=NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H20F2N6O3/c25-17-6-5-15(14-32-19-4-1-3-18(26)20(19)21(33)29-24(32)35)13-16(17)22(34)30-9-11-31(12-10-30)23-27-7-2-8-28-23/h1-8,13H,9-12,14H2,(H,29,33,35)

> <INCHI_KEY>
VBTUJTGLLREMNW-UHFFFAOYSA-N

> <FORMULA>
C24H20F2N6O3

> <MOLECULAR_WEIGHT>
478.46

> <EXACT_MASS>
478.156494854

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0422226797881249

> <JCHEM_AVERAGE_POLARIZABILITY>
45.31876631534165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-fluoro-1-({4-fluoro-3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
2.4123985119999998

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.101570843641321

> <JCHEM_PKA_STRONGEST_BASIC>
3.2044789055258533

> <JCHEM_POLAR_SURFACE_AREA>
98.74

> <JCHEM_REFRACTIVITY>
123.96809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-fluoro-1-({4-fluoro-3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-3H-quinazoline-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$