HMDB02124.mol
  Mrv0541 02231219222D          

 20 22  0  0  0  0            999 V2000
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   -2.4992   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    0.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -1.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7863    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    1.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    1.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -1.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135    0.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
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  3 19  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07352

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H

> <INCHI_KEY>
KZNIFHPLKGYRTM-UHFFFAOYSA-N

> <FORMULA>
C15H10O5

> <MOLECULAR_WEIGHT>
270.2369

> <EXACT_MASS>
270.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8137248058796386

> <JCHEM_AVERAGE_POLARIZABILITY>
26.78231868537869

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.706689133666666

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.074380558917767

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.574691761170129

> <JCHEM_PKA_STRONGEST_BASIC>
-5.381179969028222

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
72.91390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07352

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Apigenin

$$$$