5284535
  -OEChem-10061700313D

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    1.4318   -1.3687    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0191   -1.6227   -0.3911 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2287    2.0312    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -0.5769   -0.6040 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9500   -1.3782    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1033   -2.1777   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13843

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YTJIBEDMAQUYSZ-FDNPDPBUSA-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(Cl)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClO5/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/h3,5,7-8,12-13,16,18,23,25,27H,4,6,9-10H2,1-2H3/t12-,13-,16-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
YTJIBEDMAQUYSZ-FDNPDPBUSA-N

> <FORMULA>
C21H25ClO5

> <MOLECULAR_WEIGHT>
392.88

> <EXACT_MASS>
392.1390516

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.42451073788405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15S,17S)-8-chloro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6,8-trien-5-one

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.1478313666666655

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.86331540000544

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.584111615213818

> <JCHEM_PKA_STRONGEST_BASIC>
-2.856097984290063

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
104.32609999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,14R,15S,17S)-8-chloro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6,8-trien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$