KOM
  Mrv0541 02241213492D          

 19 21  0  0  0  0            999 V2000
   -2.3175    1.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885    1.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    1.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    2.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694    1.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885    0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885   -0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740   -1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740   -1.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885   -2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   -1.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   -1.0077    0.0000 C   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
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08049

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C2C(OC(=O)C=C2C2=CC=CC=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O4/c16-12-7-6-10-11(9-4-2-1-3-5-9)8-13(17)19-15(10)14(12)18/h1-8,16,18H

> <INCHI_KEY>
JRVIIPJSVKTPBK-UHFFFAOYSA-N

> <FORMULA>
C15H10O4

> <MOLECULAR_WEIGHT>
254.2375

> <EXACT_MASS>
254.057908808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.10526154355556908

> <JCHEM_AVERAGE_POLARIZABILITY>
25.35998712877646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,8-dihydroxy-4-phenyl-2H-chromen-2-one

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.2594275496666665

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.05228592322753

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.929430930140937

> <JCHEM_PKA_STRONGEST_BASIC>
-4.685478572852542

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
79.0631

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08049

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7,8-dihydroxy-4-phenyl-2H-chromen-2-one

$$$$