Mrv1909 04102018062D          

 35 38  0  0  0  0            999 V2000
   -0.0400    1.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816    1.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663   -0.7416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796    0.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663   -2.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233   -1.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    0.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -0.7416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934    0.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6079   -0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6079   -1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806   -0.3352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1806   -1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -1.5727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7517   -1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529    1.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674    0.9123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4674    0.0872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7529   -0.3251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0384    0.9121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0384    0.0873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7460   -0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460    1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    2.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    1.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    2.4058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460    1.1672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4602    1.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907    1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    0.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11  6  2  0  0  0  0
 12 14  2  0  0  0  0
  9 13  1  0  0  0  0
 13  4  1  1  0  0  0
 18  2  1  1  0  0  0
 19 13  1  0  0  0  0
 19  3  1  6  0  0  0
 16 20  1  0  0  0  0
 20  7  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  6  0  0  0
 31 32  1  0  0  0  0
 31 35  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  1  0  0  0  0
 20 22  1  0  0  0  0
 22  8  1  6  0  0  0
 17 21  1  0  0  0  0
 21  1  1  1  0  0  0
 31 30  1  0  0  0  0
 15  5  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00883

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](O)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C25H33FO7/c1-4-5-21(32)33-24(20(31)13-27)9-7-15-16-11-18(29)17-10-14(28)6-8-22(17,2)25(16,26)19(30)12-23(15,24)3/h6,8,10,15-16,18-19,27,29-30H,4-5,7,9,11-13H2,1-3H3/t15-,16-,18-,19-,22-,23-,24-,25-/m0/s1

> <INCHI_KEY>
KODYJDILUXBYNG-MXHGPKCJSA-N

> <FORMULA>
C25H33FO7

> <MOLECULAR_WEIGHT>
464.53

> <EXACT_MASS>
464.221031566

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.622713932445138e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
47.94134284620519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,5S,9aS,9bR,10S,11aS)-9b-fluoro-5,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl butanoate

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.672015708666666

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.93307984183007

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.373529257153791

> <JCHEM_PKA_STRONGEST_BASIC>
-3.006628435850029

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000002

> <JCHEM_REFRACTIVITY>
117.91619999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[5-(hydroxymethyl)-1,2-oxazol-3-yl]sulfamoyl}phenyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00883

> <NAME>
Hydroxyfluoroprednisolone butyrate

> <CAS_NUMBER>
1296177-38-2

$$$$