Mrv2304 05312315572D          

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M  END
> <DATABASE_ID>
DBMET03675

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@@H](O)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H30F2O7S/c1-14-9-16-17-11-19(31)18-10-15(30)6-7-24(18,2)26(17,29)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,31-32H,9,11-13H2,1-3H3/t14-,16+,17+,19-,21+,24+,25+,26+,27+/m1/s1

> <INCHI_KEY>
JTBFBDVJVVFAQO-IVRQEYNQSA-N

> <FORMULA>
C27H30F2O7S

> <MOLECULAR_WEIGHT>
536.59

> <EXACT_MASS>
536.168030806

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.003080554378059032

> <JCHEM_AVERAGE_POLARIZABILITY>
52.32617823685295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3aS,3bS,5R,9aS,9bR,10S,11aS)-9b-fluoro-1-{[(fluoromethyl)sulfanyl]carbonyl}-5,10-dihydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl furan-2-carboxylate

> <JCHEM_LOGP>
3.240798077

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
114.04

> <JCHEM_REFRACTIVITY>
131.77689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3aS,3bS,5R,9aS,9bR,10S,11aS)-9b-fluoro-1-{[(fluoromethyl)sulfanyl]carbonyl}-5,10-dihydroxy-2,9a,11a-trimethyl-7-oxo-2H,3H,3aH,3bH,4H,5H,10H,11H-cyclopenta[a]phenanthren-1-yl furan-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03675

> <NAME>
M21 fluticasone furoate

> <UNII>
47LZ6UGI1U

$$$$