6466
  -OEChem-09301815183D

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    1.1834   -0.3293   -0.0112 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7075    1.0373    0.6087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2281   -0.3770    0.3683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7999    1.0871    0.3403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1030   -1.0981   -0.3955 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1327   -0.0873   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918   -0.2285   -0.3166 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3186    0.5706   -0.4804 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1454   -1.0407    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    2.2624    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    2.0194   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421   -0.3033    0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    1.9259    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789    0.4773    0.6698 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.0785   -2.5553   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1397   -1.5268   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    1.6213    1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265   -0.4408    1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4289   -1.0270   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8018   -0.9908    2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07814

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1

> <INCHI_KEY>
IXORZMNAPKEEDV-OBDJNFEBSA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.3744

> <EXACT_MASS>
346.141638436

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
23.915735953391426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,5S,8S,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.3509132836666674

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.06512209173422

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.163467082979854

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9049344149234976

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
86.4155

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8S,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$