Mrv0541 04191212172D          

 34 38  0  0  1  0            999 V2000
   13.5340   -5.1807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7464   -5.4288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0121   -5.8531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0228   -4.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5626   -4.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7392   -6.2485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0418   -5.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283   -4.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5194   -6.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7923   -5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8031   -4.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7464   -3.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0274   -6.6584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3262   -5.4181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5293   -4.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7318   -2.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3190   -6.2413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0274   -7.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4669   -4.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1946   -4.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -6.6477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3118   -7.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9063   -4.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5928   -7.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8843   -6.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5891   -5.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8843   -7.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1688   -6.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1688   -7.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4498   -7.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7248   -7.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0129   -5.6517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3046   -7.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2771   -3.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  1  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  1  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 17  1  0  0  0  0
 22 24  1  0  0  0  0
 28 29  1  0  0  0  0
  6 31  1  6  0  0  0
 13 32  1  1  0  0  0
 17 33  1  6  0  0  0
  5 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01222

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1

> <INCHI_KEY>
InChIKey=VOVIALXJUBGFJZ-KWVAZRHASA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
47.10869494523938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
430.23553882

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H34O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.733890000333333

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
430.5339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.91260526388513

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.743137811958874

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851415360050529

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
116.10979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
budesonide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01222

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Budesonide

> <BRANDS>
Bidien; Budeson; Budicort; ENTOCORT; Entocort EC; Noex; Pulmicort; Rhinocort; Rhinosol; Spirocort; Uceris 

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