5281612
  -OEChem-10061700133D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.5318    0.6494   -0.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7848   -1.6685    0.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620    0.0110    0.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -2.9141    0.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6154    3.0552   -0.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637    2.0440    1.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320   -0.5668    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -0.5470    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    0.6163   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -0.3975    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049   -1.8387    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306   -1.7495    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283   -0.5406    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686    1.8359   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    0.7641    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -1.4171   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    1.8665   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6914    0.6808   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035    0.9053    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -0.1147    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202   -1.2760   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478    0.6020   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   -2.6819    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038    2.7608   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093    1.5682    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -2.3273   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7786    0.7034   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392   -2.0727   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190   -2.4511    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5741    2.8914   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314    1.9577    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556    1.6109   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1606   -0.0197   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4276    0.6680   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
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  2 29  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 19  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 23  1  0  0  0  0
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 14 24  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 27  1  0  0  0  0
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 21 28  1  0  0  0  0
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 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11259

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3

> <INCHI_KEY>
MBNGWHIJMBWFHU-UHFFFAOYSA-N

> <FORMULA>
C16H12O6

> <MOLECULAR_WEIGHT>
300.2629

> <EXACT_MASS>
300.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7872795520220858

> <JCHEM_AVERAGE_POLARIZABILITY>
29.836699899501987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.5490178679999995

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.162634836508946

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.577279820841693

> <JCHEM_PKA_STRONGEST_BASIC>
-4.774841182688161

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
79.37710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$