Mrv0541 02241219542D          

 24 26  0  0  0  0            999 V2000
   -1.5255   -3.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -1.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831    3.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    2.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    1.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904    0.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904   -1.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957   -1.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -0.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   -0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -0.9479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   -2.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    0.9479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659    1.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414    1.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    0.7831    0.0000 C   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 17  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 24  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
 12 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03205

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC2=C(N1)C1=C(N=C(C=C1C(O)=O)C(O)=O)C(=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H6N2O8/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/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)

> <INCHI_KEY>
MMXZSJMASHPLLR-UHFFFAOYSA-N

> <FORMULA>
C14H6N2O8

> <MOLECULAR_WEIGHT>
330.206

> <EXACT_MASS>
330.012415178

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.947188864083562

> <JCHEM_AVERAGE_POLARIZABILITY>
28.908528171020595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dioxo-1H,4H,5H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-1.0182101355871591

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.7848118882559194

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8251010474979112

> <JCHEM_PKA_STRONGEST_BASIC>
5.522333499836687

> <JCHEM_POLAR_SURFACE_AREA>
174.71999999999997

> <JCHEM_REFRACTIVITY>
74.5325

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03205

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02652

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pyrroloquinoline Quinone

> <PRODUCTS>
Nmnpqq

$$$$