Mrv1572004221603142D          

 38 41  0  0  1  0            999 V2000
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    0.3904    1.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088   -0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799   -0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099   -1.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -3.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593   -3.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365   -1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766    0.5117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4743   -2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -4.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -1.3752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0196   -0.7078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3485   -2.2151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6214    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539   -2.7963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1991   -0.7940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1689   -2.1289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1365   -0.0403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4545   -2.5414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    2.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -4.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129   -2.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419    0.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    0.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509   -0.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    0.8074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -1.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720   -2.3013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
 16  2  1  1  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  2  0  0  0  0
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 19  9  1  0  0  0  0
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 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23  7  1  0  0  0  0
 24  3  1  1  0  0  0
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 25 14  1  0  0  0  0
 25 20  1  0  0  0  0
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 26 21  1  0  0  0  0
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 27 22  1  1  0  0  0
 27 25  1  0  0  0  0
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 29 15  1  0  0  0  0
 30 18  2  0  0  0  0
 21 31  1  1  0  0  0
 32 22  2  0  0  0  0
 33 23  2  0  0  0  0
 34 23  1  0  0  0  0
 27 34  1  6  0  0  0
 16 35  1  6  0  0  0
 19 36  1  1  0  0  0
 20 37  1  6  0  0  0
 21 38  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000849

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@]([H])(O)C[C@]2(C)[C@@]1(OC(=O)CCCC)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1

> <INCHI_KEY>
SNHRLVCMMWUAJD-SUYDQAKGSA-N

> <FORMULA>
C27H37FO6

> <MOLECULAR_WEIGHT>
476.585

> <EXACT_MASS>
476.257417074

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.22189819975123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,10S,11S,13S,14R,15S,17S)-1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl pentanoate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.7123682669999996

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.016911195917508

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.40371288207707

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3307819852944123

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
125.47329999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
betamethasone valerate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000849

> <NAME>
Betamethasone valerate

> <DRUG_DRUGBANK_ID>
DB00443

> <DRUG_NAME>
Betamethasone

> <CAS_NUMBER>
2152-44-5

> <UNII>
9IFA5XM7R2

$$$$