9053
  -OEChem-08212012343D

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    2.4640    0.6950   -0.5328 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.6434   -1.8602   -0.7925 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2431   -0.5935   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242    0.3489    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372   -2.6956    1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483    0.9674   -2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031    1.8961    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622   -0.6292    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669    1.8377    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157    1.8641    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317    0.5946    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4405    2.5516    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9535   -0.4836   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9329    0.2786   -2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368    1.9850   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08971

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12C[C@@H](C)[C@H](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/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20-,21+,22+/m1/s1

> <INCHI_KEY>
GAKMQHDJQHZUTJ-ULHLPKEOSA-N

> <FORMULA>
C22H29FO4

> <MOLECULAR_WEIGHT>
376.4617

> <EXACT_MASS>
376.204987621

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.182339367466701e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
40.1356716363557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.9677148506666664

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.174145968482895

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.84259641743626

> <JCHEM_PKA_STRONGEST_BASIC>
-0.23280733669670658

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
101.46529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

$$$$