9865442
  -OEChem-08241812073D

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    2.7202    0.4766   -0.6262 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.0798   -2.0759   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859   -0.7189   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7796    0.6043   -2.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796    1.7785   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7085   -0.6112    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1974    0.7002    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00873

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H27ClO5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,18(25)27-11-22)20(15,2)10-16(24)17(14)19/h5,7,9,14-17,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,19-,20-,21-/m0/s1

> <INCHI_KEY>
YPZVAYHNBBHPTO-MXRBDKCISA-N

> <FORMULA>
C21H27ClO5

> <MOLECULAR_WEIGHT>
394.889

> <EXACT_MASS>
394.154701681

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.29492112487631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
chloromethyl (1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1-carboxylate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.5202634643333335

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.886486131842489

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.012492367374193

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8514024872015327

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
102.64849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
loteprednol

> <JCHEM_VEBER_RULE>
0

$$$$