Mrv2304 04252420352D          

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M  END
> <DATABASE_ID>
DB18737

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H34F2O7/c1-6-22(33)34-13-20(32)27-21(35-23(2,3)36-27)11-15-16-10-18(28)17-9-14(30)7-8-24(17,4)26(16,29)19(31)12-25(15,27)5/h7-9,15-16,18-19,21,31H,6,10-13H2,1-5H3/t15-,16+,18-,19-,21+,24+,25-,26+,27+/m0/s1

> <INCHI_KEY>
UBOIMZIXNXGQOH-RTWVSBIPSA-N

> <FORMULA>
C27H34F2O7

> <MOLECULAR_WEIGHT>
508.559

> <EXACT_MASS>
508.227259761

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00047913837016342513

> <JCHEM_AVERAGE_POLARIZABILITY>
50.91199873124675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl]-2-oxoethyl propanoate

> <JCHEM_LOGP>
2.7460598263333322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.723413572532728

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.60001863921921

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3935718211666432

> <JCHEM_POLAR_SURFACE_AREA>
99.13

> <JCHEM_REFRACTIVITY>
125.19160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl]-2-oxoethyl propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18737

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Procinonide

> <SYNONYMS>
6.alpha.,9-difluoro-11.beta.,16.alpha.,17,21-tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with acetone, 21-propionate; Pregna-1,4-diene-3,20-dione, 6,9-difluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))-21-(1-oxopropoxy)-, (6.alpha.,11.beta.,16.alpha)-

> <PRODUCTS>
Trisyn

$$$$