Mrv1909 02212019572D          

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M  END
> <DATABASE_ID>
DBSALT001244

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H30Cl2O6.H2O/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20;/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3;1H2/t15-,18+,19+,21+,24+,25+,26+,27+;/m1./s1

> <INCHI_KEY>
AQCCVUHZMIMSIB-HRVPQZBTSA-N

> <FORMULA>
C27H32Cl2O7

> <MOLECULAR_WEIGHT>
539.45

> <EXACT_MASS>
538.1525088

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5267953051686046e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
52.20178228700985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-chloro-1-(2-chloroacetyl)-10-hydroxy-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 hydrate

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
5.055208110333334

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.153326791372162

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.836217227286424

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0953735661808497

> <JCHEM_POLAR_SURFACE_AREA>
93.80999999999999

> <JCHEM_REFRACTIVITY>
132.49989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nasonex

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001244

> <NAME>
Mometasone furoate monohydrate

> <DRUG_DRUGBANK_ID>
DB14512

> <DRUG_NAME>
Mometasone furoate

> <CAS_NUMBER>
141646-00-6

> <UNII>
MTW0WEG809

$$$$