9909368
  -OEChem-10051720513D

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    2.4246    0.6529   -0.0349 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2564    1.2989    1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6108   -1.7981    0.2766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.8344    0.1152   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5878   -2.6001   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8177   -0.8884    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8584    1.2536   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338   -0.9801    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682   -0.4835   -1.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2511    1.4298   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06743

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]33[C@@H](O)C(=O)O[C@H]3O[C@@]4(C(=O)O5)[C@@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18+,19-,20-/m1/s1

> <INCHI_KEY>
FPUXKXIZEIDQKW-VKMVSBOZSA-N

> <FORMULA>
C20H24O9

> <MOLECULAR_WEIGHT>
408.3992

> <EXACT_MASS>
408.142032366

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.53960022182629e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
38.24165805614049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,6R,7S,8S,10R,11S,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
0.3367835960000002

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.370443487369121

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.767948943523999

> <JCHEM_PKA_STRONGEST_BASIC>
-4.076463268690968

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
90.17450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$