23647361
  -OEChem-10051720583D

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M  END
> <DATABASE_ID>
DB07231

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(CC)[C@]([H])(NC(=O)[C@@]1([H])O[C@]1([H])C(=O)NCC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N3O6/c1-3-13(2)16(21(28)25-11-7-10-15(25)22(29)30)24-20(27)18-17(31-18)19(26)23-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-18H,3,7,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,29,30)/t13-,15-,16-,17-,18-/m0/s1

> <INCHI_KEY>
MERYMLLGRCNRKE-HILJTLORSA-N

> <FORMULA>
C22H29N3O6

> <MOLECULAR_WEIGHT>
431.4822

> <EXACT_MASS>
431.205635675

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999361939260327

> <JCHEM_AVERAGE_POLARIZABILITY>
44.541828116720474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2S,3S)-2-{[(2S,3S)-3-(benzylcarbamoyl)oxiran-2-yl]formamido}-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.0058017223333326

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.139531356317079

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.810283481520772

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3288127319227874

> <JCHEM_POLAR_SURFACE_AREA>
128.33999999999997

> <JCHEM_REFRACTIVITY>
109.91529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$