Mrv1572004031617242D          

 41 43  0  0  0  0            999 V2000
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   -1.8696   -2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3571    0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724   -0.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1432   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846   -2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717    2.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716    1.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   -0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998    0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558    0.7235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3571    2.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717    1.5485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7862    1.1360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6426    0.3110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2853   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287    0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571    1.5485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7862    0.3110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6426    1.1360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5708    0.0561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9782    0.3824    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    1.3571   -0.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6426   -0.5139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
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 30 18  2  0  0  0  0
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 21 41  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001373

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@]([H])(O)C[C@]2(C)[C@@]1(OC(=O)CC)C(=O)COC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C28H37ClO7.H2O/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5;/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3;1H2/t16-,19-,20-,21-,25-,26-,27-,28-;/m0./s1

> <INCHI_KEY>
QHQJZIXSVLFOHD-LYRZEVDOSA-N

> <FORMULA>
C28H39ClO8

> <MOLECULAR_WEIGHT>
539.06

> <EXACT_MASS>
538.2333459

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
54.79425939757125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate hydrate

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
4.428392276333331

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.57736129465082

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.850513231299441

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2979028064914715

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
134.79279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
beconase hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001373

> <NAME>
Beclomethasone dipropionate monohydrate

> <DRUG_DRUGBANK_ID>
DB00394

> <DRUG_NAME>
Beclomethasone dipropionate

> <CAS_NUMBER>
77011-63-3

> <UNII>
4H7L9AI22I

$$$$