5876
  -OEChem-03221812483D

 54 57  0     1  0  0  0  0  0999 V2000
    3.3303   -3.0359   -0.3764 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171   -0.0835    1.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    2.1605   -1.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5181    1.5851   -0.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8938    0.4187    0.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926    0.4740    1.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    0.2049   -0.1898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0270   -0.9667    0.1137 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3513   -0.8304   -0.5534 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0365    0.4806   -0.0307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2474   -0.2947    0.5748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3280    1.4937    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    1.7270   -0.1843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8716   -2.2019   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    0.6414   -0.5569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2879   -1.8137    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159   -2.0654   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153    0.3475   -1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -1.9213   -0.7611 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2655   -0.6571   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192    0.4084    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    0.8728   -2.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757    1.8425    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772   -0.7015    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7896   -0.4093    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    1.8020    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    0.5223    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -0.9874    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -0.7740   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251    0.3450    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550    1.4550    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544    2.3599    0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165    2.5612    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091   -3.0876    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -2.4356   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911   -2.0920   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475   -2.3841    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729   -2.9614   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -2.2582    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    0.3258   -2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -0.4518   -2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    1.2964   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -1.9131   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    1.8953   -2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    0.7156   -2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    0.1973   -2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    2.8192   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443    0.8724    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    2.9176   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -1.6354    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7173   -1.1541    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9722   -0.9066   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030    2.7019    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7518    0.7885    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 48  1  0  0  0  0
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  4 21  2  0  0  0  0
  5 25  1  0  0  0  0
  5 54  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
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  9 17  1  0  0  0  0
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 26 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09378

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MYYIMZRZXIQBGI-HVIRSNARSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
MYYIMZRZXIQBGI-HVIRSNARSA-N

> <FORMULA>
C21H27FO5

> <MOLECULAR_WEIGHT>
378.44

> <EXACT_MASS>
378.184252132

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.89554211691467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
0.9332706313333325

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.84852012862607

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.58492519360551

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851470912906878

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
98.31669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluprednisolone

> <JCHEM_VEBER_RULE>
0

$$$$