DTC
  Mrv0541 02231217392D          

 27 30  0  0  0  0            999 V2000
    0.2418   -1.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -1.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708   -1.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708   -0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852   -0.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -0.0532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9563    0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418   -0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727   -0.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852   -1.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852   -2.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708   -2.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -2.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016    0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    1.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    2.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016    2.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161    2.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161    1.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727    2.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    2.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563    2.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    1.1843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4727    0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576    0.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    0.2387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6 26  1  1  0  0  0
 23  7  1  1  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  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
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  6  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04392

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C[C@@]2([H])C(=O)OC3=C(C=CC=C3)C2=O)C(=O)OC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,12-13H,9H2/t12-,13+

> <INCHI_KEY>
HIZKPJUTKKJDGA-BETUJISGSA-N

> <FORMULA>
C19H12O6

> <MOLECULAR_WEIGHT>
336.295

> <EXACT_MASS>
336.063388116

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0016966537303662636

> <JCHEM_AVERAGE_POLARIZABILITY>
32.797091132720745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-{[(3S)-2,4-dioxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-2,4-dione

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.6851349276666667

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.741179055754765

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.826898517821563

> <JCHEM_PKA_STRONGEST_BASIC>
-6.903580707633729

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
85.333

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04392

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01281

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bishydroxy[2h-1-Benzopyran-2-One,1,2-Benzopyrone]

$$$$