448326
  -OEChem-10051719583D

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M  END
> <DATABASE_ID>
DB02611

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O5/c23-15-7-3-13(4-8-15)19(25)22-17-12-21-11-1-2-18(17)27-20(26)14-5-9-16(24)10-6-14/h3-10,17-18,21,23-24H,1-2,11-12H2,(H,22,25)/t17-,18-/m1/s1

> <INCHI_KEY>
FZJQHARRQUNVGZ-QZTJIDSGSA-N

> <FORMULA>
C20H22N2O5

> <MOLECULAR_WEIGHT>
370.3991

> <EXACT_MASS>
370.152871824

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9162033626011814

> <JCHEM_AVERAGE_POLARIZABILITY>
38.5984494070733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-3-(4-hydroxybenzamido)azepan-4-yl 4-hydroxybenzoate

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.0258540405881134

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.740063363416562

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.166764985104798

> <JCHEM_PKA_STRONGEST_BASIC>
9.665158720618901

> <JCHEM_POLAR_SURFACE_AREA>
107.89

> <JCHEM_REFRACTIVITY>
99.71499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$