31307
  -OEChem-10051719193D

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    3.1071   -0.3467   -0.3999 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2109   -1.8281    0.0382 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1030    0.3682    1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3330    0.4498   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8291   -1.9541    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00620

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1

> <INCHI_KEY>
GFNANZIMVAIWHM-OBYCQNJPSA-N

> <FORMULA>
C21H27FO6

> <MOLECULAR_WEIGHT>
394.4339

> <EXACT_MASS>
394.179166801

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8152883636232637e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
39.79913298968786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,2,10-trihydroxy-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>
0.84

> <JCHEM_LOGP>
0.241693246333333

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.42318690071421

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.753296476237399

> <JCHEM_PKA_STRONGEST_BASIC>
-3.324211458917763

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
99.38279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$