25011727
  -OEChem-10051721203D

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M  END
> <DATABASE_ID>
DB08408

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](O)(C(=O)NCCC(=O)NCCS)C(C)(C)COC(=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H30N2O5S/c1-15(2,3)14(22)23-10-16(4,5)12(20)13(21)18-7-6-11(19)17-8-9-24/h12,20,24H,6-10H2,1-5H3,(H,17,19)(H,18,21)/t12-/m0/s1

> <INCHI_KEY>
KVQSHCZSRKQWCB-LBPRGKRZSA-N

> <FORMULA>
C16H30N2O5S

> <MOLECULAR_WEIGHT>
362.485

> <EXACT_MASS>
362.18754277

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0008517240545941953

> <JCHEM_AVERAGE_POLARIZABILITY>
39.78431319298981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
0.7073801070000001

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.687235523806784

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.070384458164266

> <JCHEM_PKA_STRONGEST_BASIC>
-2.011971186160626

> <JCHEM_POLAR_SURFACE_AREA>
104.73000000000002

> <JCHEM_REFRACTIVITY>
93.55879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$