Mrv2304 09292316322D          

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   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03724

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H29N5O4/c1-19(2)11-15(26)24(17(28)16(19)27)6-4-3-5-22-7-9-23(10-8-22)18-20-12-14(25)13-21-18/h12-13,16,25,27H,3-11H2,1-2H3

> <INCHI_KEY>
QQMVSPAEOUEOLJ-UHFFFAOYSA-N

> <FORMULA>
C19H29N5O4

> <MOLECULAR_WEIGHT>
391.472

> <EXACT_MASS>
391.221954434

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.163848420578716

> <JCHEM_AVERAGE_POLARIZABILITY>
42.67871636249865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
-0.3920070873361906

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.678499624049731

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.671552449025882

> <JCHEM_PKA_STRONGEST_BASIC>
8.268685683721733

> <JCHEM_POLAR_SURFACE_AREA>
110.10000000000002

> <JCHEM_REFRACTIVITY>
104.8099

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03724

> <NAME>
3',5-di-OH-gepirone

$$$$