9842584
  -OEChem-09292312293D

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M  END
> <DATABASE_ID>
DBMET03723

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)CC(=O)N(CCCCN2CCN(CC2)C2=NC=CC=N2)C(=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H29N5O3/c1-19(2)14-15(25)24(17(27)16(19)26)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7,16,26H,3-4,8-14H2,1-2H3

> <INCHI_KEY>
BXIVMLSVUJVOQG-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>
2.3833677826788042

> <JCHEM_AVERAGE_POLARIZABILITY>
41.62033195929164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-4,4-dimethyl-1-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}piperidine-2,6-dione

> <JCHEM_LOGP>
0.6361633076666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.920559477254823

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.678488098895357

> <JCHEM_PKA_STRONGEST_BASIC>
8.535085952248783

> <JCHEM_POLAR_SURFACE_AREA>
89.87000000000002

> <JCHEM_REFRACTIVITY>
102.82900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4,4-dimethyl-1-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}piperidine-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$