Mrv1652306031607292D          

 40 44  0  0  1  0            999 V2000
    7.9362   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756    3.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928    3.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180    3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    2.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749   -0.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -1.0634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4947    1.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -1.1653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8261   -1.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7624    0.2414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7430   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5542    1.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1064   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4821   -0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9309   -0.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4226    0.2883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0870   -0.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    0.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3715    0.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714    0.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622   -0.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458   -1.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2942   -0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427    1.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 17  1  1  1  0  0  0
 17 13  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 19 14  2  0  0  0  0
 20 11  1  0  0  0  0
 20 14  1  0  0  0  0
 21 10  1  0  0  0  0
 22 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 18  1  0  0  0  0
 26  2  1  1  0  0  0
 26 12  1  0  0  0  0
 26 19  1  0  0  0  0
 27  3  1  1  0  0  0
 27 15  1  0  0  0  0
 27 22  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
 28 26  1  0  0  0  0
 29 17  1  0  0  0  0
 29 24  1  1  0  0  0
 29 27  1  0  0  0  0
 28 30  1  6  0  0  0
 31 16  1  0  0  0  0
 32 20  2  0  0  0  0
 23 33  1  1  0  0  0
 34 24  2  0  0  0  0
 35 25  2  0  0  0  0
 36 25  1  0  0  0  0
 29 36  1  6  0  0  0
 17 37  1  6  0  0  0
 21 38  1  1  0  0  0
 22 39  1  6  0  0  0
 23 40  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001122

> <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)C1=CC=CC=C1)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3/t17-,21-,22-,23-,26-,27-,28-,29-/m0/s1

> <INCHI_KEY>
SOQJPQZCPBDOMF-YCUXZELOSA-N

> <FORMULA>
C29H33FO6

> <MOLECULAR_WEIGHT>
496.575

> <EXACT_MASS>
496.226116946

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
52.085089652295636

> <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[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl benzoate

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.176869528333334

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.01686663470463

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.403680316394784

> <JCHEM_PKA_STRONGEST_BASIC>
-3.330788044344195

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
132.31489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,10S,11S,13S,14R,15S,17S)-1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001122

> <NAME>
Betamethasone benzoate

> <DRUG_DRUGBANK_ID>
DB00443

> <DRUG_NAME>
Betamethasone

> <CAS_NUMBER>
22298-29-9

> <UNII>
877K0XW47A

$$$$