5276454
  -OEChem-12152013133D

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    7.1572   -1.1042   -0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8918    5.7656    0.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3731   -3.8100   -0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6254   -1.4279   -0.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -0.3627    0.3807 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4749    0.7974   -0.4148 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5327   -1.6695   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202   -1.5078   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032   -0.2385   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    2.1283   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448   -2.6405   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927   -0.1043   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    2.8860   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851    2.5879    1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309   -2.5051   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048   -1.2372   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -1.4622    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    4.1095   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    3.8116    1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255    4.5725    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -1.4534    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293   -2.6465    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -0.2520    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5837   -0.2433   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788   -2.6380   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3060   -1.4364   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091   -0.2068    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293    0.6205   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -2.0078   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -2.4650    0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    0.8875   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    2.5263   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    2.0154    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709   -3.3840   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    4.1614    2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -4.5492   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3800   -0.1579   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16120

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m0/s1

> <INCHI_KEY>
LSHVYAFMTMFKBA-PZJWPPBQSA-N

> <FORMULA>
C22H18O10

> <MOLECULAR_WEIGHT>
442.376

> <EXACT_MASS>
442.08999678

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.10462614271368711

> <JCHEM_AVERAGE_POLARIZABILITY>
42.06318016271526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
3.379710899

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.896944163373997

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.0322798202448

> <JCHEM_PKA_STRONGEST_BASIC>
-4.923554387075869

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
109.7644

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$