49866368
  -OEChem-01072015423D

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M  END
> <DATABASE_ID>
DB04579

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O8/c1-5-7(3)9(15(22)23)17-13(20)10(8(4)19)18-14(21)11-12(26-11)16(24)25-6-2/h7-12,19H,5-6H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)/t7-,8+,9-,10-,11-,12-/m0/s1

> <INCHI_KEY>
QMPAEYUADYAXIX-XFVKVHEMSA-N

> <FORMULA>
C16H26N2O8

> <MOLECULAR_WEIGHT>
374.3862

> <EXACT_MASS>
374.168915818

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994508268024813

> <JCHEM_AVERAGE_POLARIZABILITY>
36.93177495169341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-[(2S,3R)-2-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]formamido}-3-hydroxybutanamido]-3-methylpentanoic acid

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-0.5357033560000004

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.777892138240386

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.753630538233385

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9371393244419934

> <JCHEM_POLAR_SURFACE_AREA>
154.56

> <JCHEM_REFRACTIVITY>
86.3749

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-1-({4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoyloxy}methyl)-3,4,5,6-tetrahydroxy-1lambda3-oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$