Mrv1572004221603142D          

 40 43  0  0  1  0            999 V2000
   -3.4710    4.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941    5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142    4.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020    2.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    7.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    6.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    5.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158    6.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    7.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    4.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    4.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309    5.3445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7439    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    6.1695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6005    5.7570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0294    4.9320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1014    4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    4.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665    3.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    6.1695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6005    4.9320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0294    5.7570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8158    4.6770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3650    5.0033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873    7.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    4.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    3.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    5.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405    3.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    4.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    3.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436    4.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005    6.5820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    5.3445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    4.1070    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
 16  3  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
 18 10  1  0  0  0  0
 18 13  1  0  0  0  0
 19  9  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23  6  1  0  0  0  0
 24  7  1  0  0  0  0
 25  4  1  1  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 26  5  1  1  0  0  0
 26 14  1  0  0  0  0
 26 20  1  0  0  0  0
 27 19  1  0  0  0  0
 27 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  1  0  0  0
 28 26  1  0  0  0  0
 27 29  1  6  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
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 35 15  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 28 36  1  6  0  0  0
 16 37  1  6  0  0  0
 19 38  1  1  0  0  0
 20 39  1  6  0  0  0
 21 40  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000851

> <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)CC)C(=O)COC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C28H37FO7/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/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1

> <INCHI_KEY>
CIWBQSYVNNPZIQ-XYWKZLDCSA-N

> <FORMULA>
C28H37FO7

> <MOLECULAR_WEIGHT>
504.595

> <EXACT_MASS>
504.252331694

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
53.16182372889657

> <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-fluoro-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

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.9648921943333306

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.573155475930921

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.635487455347818

> <JCHEM_PKA_STRONGEST_BASIC>
-3.393396015639091

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
130.04969999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
betamethasone dipropionate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000851

> <NAME>
Betamethasone dipropionate

> <DRUG_DRUGBANK_ID>
DB00443

> <DRUG_NAME>
Betamethasone

> <CAS_NUMBER>
5593-20-4

> <UNII>
826Y60901U

$$$$