11683
  -OEChem-10051719133D

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    0.6001   -0.5822   -0.8796 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3623    1.7717    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8820    1.8119    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -0.7506    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4599    0.4511    0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953   -3.2311   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076   -0.6022    1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8037    2.6059    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00351

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1

> <INCHI_KEY>
RQZAXGRLVPAYTJ-GQFGMJRRSA-N

> <FORMULA>
C24H32O4

> <MOLECULAR_WEIGHT>
384.516

> <EXACT_MASS>
384.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.51415933548088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-acetyl-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl acetate

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.7237443029999997

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.92277853101958

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.826162097938024

> <JCHEM_PKA_STRONGEST_BASIC>
-4.860581975061152

> <JCHEM_POLAR_SURFACE_AREA>
60.44

> <JCHEM_REFRACTIVITY>
108.65539999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DMAP

> <JCHEM_VEBER_RULE>
0

$$$$