Mrv1572012161520342D          

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    1.4257    1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8548    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08973

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](Cl)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1

> <INCHI_KEY>
NJNWEGFJCGYWQT-VSXGLTOVSA-N

> <FORMULA>
C24H29Cl2FO5

> <MOLECULAR_WEIGHT>
487.39

> <EXACT_MASS>
486.1376076

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.43796933658143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-14,17-dien-16-one

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.4224905069999987

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.790224849252478

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.731827374057339

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3320858711255354

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
119.20729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flucloronide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08973

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Fluclorolone acetonide

> <SYNONYMS>
Fluclorolone acetonide; Flucloronide

$$$$