91617630
  -OEChem-10051722323D

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M  END
> <DATABASE_ID>
DB11682

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N3O6/c23-14(24)11-20-16(25)15-17(26)21(12-7-3-1-4-8-12)19(28)22(18(15)27)13-9-5-2-6-10-13/h12-13,15H,1-11H2,(H,20,25)(H,23,24)

> <INCHI_KEY>
RUEYEZADQJCKGV-UHFFFAOYSA-N

> <FORMULA>
C19H27N3O6

> <MOLECULAR_WEIGHT>
393.44

> <EXACT_MASS>
393.189985601

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.179528700788325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)formamido]acetic acid

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.404245742333333

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3918761592024618

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.35371730264769097

> <JCHEM_PKA_STRONGEST_BASIC>
-9.093415739566518

> <JCHEM_POLAR_SURFACE_AREA>
124.09000000000002

> <JCHEM_REFRACTIVITY>
96.89179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)formamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$