Mrv0541 04191212162D          

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    3.5922   -4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01003

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O)COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)

> <INCHI_KEY>
IMZMKUWMOSJXDT-UHFFFAOYSA-N

> <FORMULA>
C23H16O11

> <MOLECULAR_WEIGHT>
468.3665

> <EXACT_MASS>
468.069261354

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999896329682205

> <JCHEM_AVERAGE_POLARIZABILITY>
44.380974512821965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{3-[(2-carboxy-4-oxo-4H-chromen-5-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.4770116999999996

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.2168114575698765

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6147516357967955

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3926272161178637

> <JCHEM_POLAR_SURFACE_AREA>
165.89

> <JCHEM_REFRACTIVITY>
114.10670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01003

> <SECONDARY_ACCESSION_NUMBERS>
APRD00336

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cromoglicic acid

> <SYNONYMS>
5-[3-(2-carboxy-4-oxo-4H-5-chromenyloxy)-2-hydroxypropoxy]-4-oxo-4H-2-chromenecarboxylic acid; Acide Cromoglicique; Acido Cromoglicico; Acidum Cromoglicicum; Cromoglicate; Cromoglicic acid; Cromoglycate; Cromoglycic acid; Cromolyn

> <PRODUCTS>
Allergan Eye Itch Relief; Anti-allergy Eye Drops; Apo-cromolyn Nasal Spray; Apo-cromolyn Sterules; Crolom; Cromolyn Eye Drops; Cromolyn Sodium; Cromolyn Sodium Inhalation; Cromolyn Sodium Inhalation Solution; Cromolyn Sodium Oral Solution (Concentrate); Gastrocrom; Gen-cromoglycate Sterinebs - Liq Inh 1%; Gen-cromolyn Nasal Spray; Intal; Intal Inhaler; Intal Nebulizer 1%; Intal Spincaps 20mg; Intal Syncroner; Nalcrom; NasalCrom; Novo-cromolyn Nebulizer Solution 1%; Nu-cromolyn; Nu-cromolyn Plastic Ampules; Opticrom; Opticrom Liq 2%; PMS-sodium Cromoglycate; Rhinaris-CS Anti-allergic Nasal Mist; Rynacrom Solution 2%; Solu-crom; Vistacrom Eye Ointment 4%; Vistacrom Liq 2%

> <INTERNATIONAL_BRANDS>
Aarane; Allergocrom; Colimune; Cromo-Comod; Cromoptic; Gastrofrenal; Lomudal; Lomusol; Opticron; Rynacrom; Vividrin

> <SALTS>
Cromoglicate sodium

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