1384
  Mrv0541 02231215262D          

 32 35  0  0  1  0            999 V2000
    4.6603   -2.9528    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    2.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.4044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.4206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.8331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.4206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799    0.6558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -0.0081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703    0.4044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196   -0.8388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3981   -1.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.1278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9130   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -1.0769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -0.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862   -2.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
 11  2  1  6  0  0  0
 15  3  1  1  0  0  0
  4 21  2  0  0  0  0
  5 26  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  1  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  6  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  6  0  0  0
 16 20  1  0  0  0  0
 16 23  1  1  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  1  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB01384

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Paramethasone

> <BRANDS>
Haldrone

> <CHEMICAL_FORMULA>
C22H29FO5

> <MOLECULAR_WEIGHT>
392.4611

> <EXACT_MASS>
392.199902243

> <IUPAC_NAME>
(1S,2R,8S,10S,11S,13R,14R,15S,17S)-8-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <INCHI_IDENTIFIER>
InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1

> <INCHI_KEY>
InChIKey=MKPDWECBUAZOHP-AFYJWTTESA-N

> <SMILES>
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
13.84

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.3

> <ALOGPS_LOGS>
-3.4

> <JCHEM_POLARIZABILITY>
40.84

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
102.79

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

$$$$