65373
  -OEChem-10051722423D

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    0.7630    0.1720    0.5703 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.5135    0.4259   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316    1.6856    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0033   -0.5703   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034    0.5703   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402    0.4767   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8403   -0.4767   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040   -1.7470    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040    1.7471    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2159    0.3435   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161   -0.3434   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8797   -1.8804    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    1.8805    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357   -0.8351   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7357    0.8352   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    2.3418    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3213   -2.3416    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788   -0.2673    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3233    0.1835   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258   -1.4180   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246    1.4180   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0946    1.8785    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390    2.2331   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8450   -2.5651    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6754   -1.7715    2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781   -2.8008    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5225   -0.1779   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12179

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1

> <INCHI_KEY>
PUETUDUXMCLALY-HOTGVXAUSA-N

> <FORMULA>
C20H26O6

> <MOLECULAR_WEIGHT>
362.4168

> <EXACT_MASS>
362.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0016311814029786964

> <JCHEM_AVERAGE_POLARIZABILITY>
38.593055680652554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.332861082666667

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.565252733196138

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963198441804694

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6032091933503647

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
99.28699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$