65064
  -OEChem-10051722403D

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    2.0819   -4.8223   -2.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970    2.1428   -2.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428    0.6618    1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423    1.2802    2.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9394    2.2703   -1.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1702    4.4957    0.7611 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    3.2061   -1.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111   -0.5999    1.5066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7869   -1.2628    0.5255 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2157   -1.6291    1.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -2.4762    0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -0.3172    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -2.5017   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -3.2722    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826   -3.2792   -1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753   -0.2578    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405    0.4901   -1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -4.0589   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266   -4.0590   -1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801    1.1393    1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624    1.3591   -1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972    0.6112    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408    1.4198   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    1.6861    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086    2.8414    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    1.0223   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259    1.5363   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302    3.3556    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    2.7029   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -0.2005    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604   -2.1304    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -2.3024    2.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.1732    2.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -3.2780   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947   -0.8867    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    0.4570   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908   -4.6736    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793   -3.8988    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943   -4.7015   -3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2279    4.0146   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12116

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1

> <INCHI_KEY>
WMBWREPUVVBILR-WIYYLYMNSA-N

> <FORMULA>
C22H18O11

> <MOLECULAR_WEIGHT>
458.3717

> <EXACT_MASS>
458.084911418

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.12335156142731138

> <JCHEM_AVERAGE_POLARIZABILITY>
43.269253647488036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
3.0761455773333326

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.719241714639647

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.992993558286566

> <JCHEM_PKA_STRONGEST_BASIC>
-5.423934990004845

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
111.74530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$