Mrv0541 02231216462D          

 24 26  0  0  0  0            999 V2000
    6.3850   -0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    1.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    1.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004    2.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -0.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666   -1.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -1.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    1.0941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    0.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    2.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 10 21  1  0  0  0  0
 17 21  4  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03205

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)c1cc2c(n1)C1=C(C=C(N=C1C(=O)C2=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H5N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2H,(H,19,20)(H,21,22)(H,23,24)

> <INCHI_KEY>
InChIKey=BFXPAGBRVPZCLS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.69385248537884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
329.004590146

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H5N2O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dioxo-4H,5H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.4877517168187331

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MASS>
329.1981

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4328310823322292

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9416265228310863

> <JCHEM_PKA_STRONGEST_BASIC>
1.2387239584473162

> <JCHEM_POLAR_SURFACE_AREA>
171.81999999999996

> <JCHEM_REFRACTIVITY>
72.7748

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrroloquinoline quinone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03205

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pyrroloquinoline Quinone

$$$$