Mrv1572004041621372D          

 63 70  0  0  0  0            999 V2000
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   -8.7288   -0.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2654   -0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6315   -0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -0.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5333   -0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1959    1.1119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3759    1.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8358    1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472    1.9583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.0476    1.1531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.5045    0.5380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0446    0.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2236    0.3471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6785    2.7138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  2  0  0  0  0
 12  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT001845

> <DATABASE_NAME>
drugbank

> <SMILES>
O.CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO.CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/2C24H31FO6.H2O/c2*1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26;/h2*5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3;1H2/t2*13-,14-,16-,17-,19+,20+,22-,23-,24+;/m00./s1

> <INCHI_KEY>
MIXMJCQRHVAJIO-TZHJZOAOSA-N

> <FORMULA>
C48H64F2O13

> <MOLECULAR_WEIGHT>
887.024

> <EXACT_MASS>
886.431498447

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
44.72553862123479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-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) hydrate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.5607916399999988

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.735839924715098

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.72674558190128

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8515426282134735

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
111.88519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(soluzione) hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001845

> <NAME>
Flunisolide hemihydrate

> <DRUG_DRUGBANK_ID>
DB00180

> <DRUG_NAME>
Flunisolide

> <CAS_NUMBER>
77326-96-6

> <UNII>
QK4DYS664X

$$$$