10270833
  -OEChem-09292312333D

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M  END
> <DATABASE_ID>
DBMET03725

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)CC(=O)N(CCCCN2CCN(CC2)C2=NC=C(O)C=N2)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H29N5O3/c1-19(2)11-16(26)24(17(27)12-19)6-4-3-5-22-7-9-23(10-8-22)18-20-13-15(25)14-21-18/h13-14,25H,3-12H2,1-2H3

> <INCHI_KEY>
FPIFDKJZXXMJRK-UHFFFAOYSA-N

> <FORMULA>
C19H29N5O3

> <MOLECULAR_WEIGHT>
375.473

> <EXACT_MASS>
375.227039814

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.4703256274104617

> <JCHEM_AVERAGE_POLARIZABILITY>
41.94232474530034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]butyl}-4,4-dimethylpiperidine-2,6-dione

> <JCHEM_LOGP>
0.32316027559385896

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.671578290817386

> <JCHEM_PKA_STRONGEST_BASIC>
8.268702593789746

> <JCHEM_POLAR_SURFACE_AREA>
89.87000000000002

> <JCHEM_REFRACTIVITY>
103.4717

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-{4-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]butyl}-4,4-dimethylpiperidine-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$