Marvin  10170814552D          

 29 32  0  0  1  0            999 V2000
    8.5215   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5215   -7.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227   -7.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653   -7.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653   -6.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2227   -6.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6665   -7.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3678   -7.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3678   -6.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6665   -6.0827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0691   -6.0827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0691   -5.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3678   -4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6665   -5.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8528   -6.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3478   -5.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8528   -5.0102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8202   -7.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3678   -5.6702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653   -4.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0691   -4.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6665   -6.9077    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0691   -6.9077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6366   -4.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653   -5.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8528   -4.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1383   -3.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5673   -3.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2817   -4.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  2 18  2  0  0  0  0
  9 19  1  1  0  0  0
 14 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
  5 25  1  1  0  0  0
 17 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <ID>
CHEBI:50885

> <NAME>
fludrocortisone

> <STAR>
3

> <SECONDARY_ID>
CHEBI:46556; CHEBI:5101

> <SYNONYM>
Fludrocortisone; 9ALPHA-FLUOROCORTISOL

> <IUPAC_NAME>
9-fluoro-11beta,17,21-trihydroxypregn-4-ene-3,20-dione

> <INN>
fludrocortisonum; fludrocortisone; fludrocortisone; fludrocortisona

> <FORMULA>
C21H29FO5

> <MASS>
380.45036

> <MONOISOTOPIC_MASS>
380.19990

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1

> <INCHIKEY>
AAXVEMMRQDVLJB-BULBTXNYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3014278

> <CAS_REGISTRY_NUMBER>
127-31-1

> <CHEMIDPLUS>
127-31-1

> <DRUGBANK_ACCESSION>
DB00687

> <KEGG_COMPOUND_ACCESSION>
C07004

> <KEGG_DRUG_ACCESSION>
D07967

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST02030103

> <PDBECHEM_ACCESSION>
ZK5

> <WIKIPEDIA_ACCESSION>
Fludrocortisone

$$$$