Mrv1572001261621122D          

 38 42  0  0  0  0            999 V2000
   -1.8497   -1.7522    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    0.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074    0.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    1.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568    1.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476   -2.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    2.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476    0.4787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089   -0.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1339   -1.3710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4089   -0.1440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8497   -0.9899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3067    0.2370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5283   -1.3710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8497   -0.1440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1339    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317   -0.1440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1339   -2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283   -2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067    1.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    0.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283   -0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    0.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    1.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882    1.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789    0.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226    1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132    0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476    1.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089   -1.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339   -0.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 13  2  1  6  0  0  0
 15  3  1  1  0  0  0
  4 21  2  0  0  0  0
  5 28  1  0  0  0  0
  5 31  1  0  0  0  0
  6 30  2  0  0  0  0
  7 31  2  0  0  0  0
  8 35  2  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 37  1  6  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 38  1  1  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  1  0  0  0
 14 20  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  1  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 27  1  6  0  0  0
 19 23  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  2  0  0  0  0
 21 28  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11487

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)C3=CC=NC=C3)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H32FNO6/c1-16-12-21-20-5-4-18-13-19(31)6-9-25(18,2)27(20,29)22(32)14-26(21,3)28(16,35)23(33)15-36-24(34)17-7-10-30-11-8-17/h6-11,13,16,20-22,32,35H,4-5,12,14-15H2,1-3H3/t16-,20+,21+,22+,25+,26+,27+,28+/m1/s1

> <INCHI_KEY>
BQTXJHAJMDGOFI-NJLPOHDGSA-N

> <FORMULA>
C28H32FNO6

> <MOLECULAR_WEIGHT>
497.563

> <EXACT_MASS>
497.221365917

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
51.737143022373836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl pyridine-4-carboxylate

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.9591971013333334

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.667210227651537

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.440724227505289

> <JCHEM_PKA_STRONGEST_BASIC>
3.4149781417590668

> <JCHEM_POLAR_SURFACE_AREA>
113.79

> <JCHEM_REFRACTIVITY>
130.15799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
voren

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11487

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Dexamethasone isonicotinate

> <SYNONYMS>
Dexamethasone 21-(4-Pyridinecarboxylate); Dexamethasone-21-isonicotinate

$$$$