129627317
  -OEChem-05102212023D

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M  END
> <DATABASE_ID>
DBMET03500

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@@H]1[C@@H](O)C(OC(CN2C=NC=N2)(CN2C=NC=N2)C2=C(F)C=C(F)C=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20F2N6O7/c20-10-1-2-11(12(21)3-10)19(4-26-8-22-6-24-26,5-27-9-23-7-25-27)34-18-15(30)13(28)14(29)16(33-18)17(31)32/h1-3,6-9,13-16,18,28-30H,4-5H2,(H,31,32)/t13-,14-,15+,16-,18?/m0/s1

> <INCHI_KEY>
GJQIGLSHRFZUJD-PDHYLSHYSA-N

> <FORMULA>
C19H20F2N6O7

> <MOLECULAR_WEIGHT>
482.401

> <EXACT_MASS>
482.136153334

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9716564808007981

> <JCHEM_AVERAGE_POLARIZABILITY>
42.07460976134446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-1.2923766529284548

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.2264402544503

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0992364371068217

> <JCHEM_PKA_STRONGEST_BASIC>
2.2289358858210475

> <JCHEM_POLAR_SURFACE_AREA>
177.87

> <JCHEM_REFRACTIVITY>
129.4802

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$