10607
  -OEChem-10051719313D

 52 56  0     1  0  0  0  0  0999 V2000
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    3.8423   -2.6359   -1.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2502    2.2964   -0.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3115    0.8357   -1.1629 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0357    2.0739    1.0276 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6461    0.2163   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    3.8313    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.7864    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    3.0769   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420    0.0300   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822   -0.9528   -1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    0.1830    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -1.5147   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486   -0.9622    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229   -0.0318   -1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222   -0.6489    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -1.3983    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963   -0.7810   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828   -1.4645    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -2.7270   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486   -1.3533    3.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2361    0.1550   -1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918   -3.5669    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2995    0.6062    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    1.1261    2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1758   -0.6176    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -3.6868   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01179

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1

> <INCHI_KEY>
YJGVMLPVUAXIQN-XVVDYKMHSA-N

> <FORMULA>
C22H22O8

> <MOLECULAR_WEIGHT>
414.4053

> <EXACT_MASS>
414.13146768

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.637447609739303e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
41.77514470614504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R,11R,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.6227982693333332

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.0157512965146

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2293103829045147

> <JCHEM_POLAR_SURFACE_AREA>
92.68000000000002

> <JCHEM_REFRACTIVITY>
103.905

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$