9952125
  -OEChem-10051722393D

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    0.9610    2.0498    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8163    1.1267   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5363   -0.6084   -0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.0502    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -0.9115    1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2766   -2.4556   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1648    0.3408   -2.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12058

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(OC)C=C(OCC(O)=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O8/c1-24-14-5-4-11(6-16(14)25-2)15-9-13(21)20-17(26-3)7-12(8-18(20)28-15)27-10-19(22)23/h4-9H,10H2,1-3H3,(H,22,23)

> <INCHI_KEY>
BCPQOBQIVJZOFL-UHFFFAOYSA-N

> <FORMULA>
C20H18O8

> <MOLECULAR_WEIGHT>
386.356

> <EXACT_MASS>
386.10016754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.31666533030226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxo-4H-chromen-7-yl]oxy}acetic acid

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
1.814683344333334

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.404199931033908

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.787770188795929

> <JCHEM_PKA_STRONGEST_BASIC>
-4.268679209900799

> <JCHEM_POLAR_SURFACE_AREA>
100.52000000000002

> <JCHEM_REFRACTIVITY>
98.9086

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxochromen-7-yl]oxy}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$