10126114
  -OEChem-12152013143D

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M  END
> <DATABASE_ID>
DB16176

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@H](CC1CCCCC1)C(=O)N[C@H](CCC(O)=O)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H27N3O6/c17-11(8-10-4-2-1-3-5-10)15(24)19-12(6-7-13(20)21)16(25)18-9-14(22)23/h10-12H,1-9,17H2,(H,18,25)(H,19,24)(H,20,21)(H,22,23)/t11-,12-/m1/s1

> <INCHI_KEY>
CNDMSQXUUIBFPE-VXGBXAGGSA-N

> <FORMULA>
C16H27N3O6

> <MOLECULAR_WEIGHT>
357.407

> <EXACT_MASS>
357.189985601

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0673447043263549

> <JCHEM_AVERAGE_POLARIZABILITY>
36.94021314220377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[(2R)-2-amino-3-cyclohexylpropanamido]-4-[(carboxymethyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-3.0644381665796923

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.933465227640146

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1633089035933657

> <JCHEM_PKA_STRONGEST_BASIC>
8.13106364549661

> <JCHEM_POLAR_SURFACE_AREA>
158.82

> <JCHEM_REFRACTIVITY>
87.06299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$