24752837
  -OEChem-10051721183D

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M  END
> <DATABASE_ID>
DB08320

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12O[C@]([H])(C(=C1C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)[C@]([H])(C(=O)OCC)[C@]2([H])C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O7/c1-3-29-23(27)19-20(24(28)30-4-2)22-18(14-7-11-16(26)12-8-14)17(21(19)31-22)13-5-9-15(25)10-6-13/h5-12,19-22,25-26H,3-4H2,1-2H3/t19-,20+,21-,22+

> <INCHI_KEY>
NHKDFDHHMHBFLG-COPRSSIGSA-N

> <FORMULA>
C24H24O7

> <MOLECULAR_WEIGHT>
424.4432

> <EXACT_MASS>
424.152203122

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01232752351060733

> <JCHEM_AVERAGE_POLARIZABILITY>
43.43416426796672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-diethyl (1R,2S,3R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.192946251666667

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.604633871502008

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.00233346724256

> <JCHEM_PKA_STRONGEST_BASIC>
-4.240732911979086

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
112.16649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$