NPV
  Mrv0541 02241214002D          

 28 31  0  0  0  0            999 V2000
   -2.3750   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895   -2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895   -2.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040   -1.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316    0.3156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118    0.7281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828    3.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118    3.2031    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9118    4.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263    2.7906    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  2  0  0  0  0
 11  1  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 15 19  1  0  0  0  0
 16  7  1  0  0  0  0
 17  7  2  0  0  0  0
 18 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 18  2  0  0  0  0
 20 22  2  0  0  0  0
 21 25  2  0  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 27  2  0  0  0  0
 26 25  1  0  0  0  0
 28 26  1  0  0  0  0
M  CHG  2  26   1  28  -1
M  END
> <DATABASE_ID>
DB08299

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=C(C=C1)C1=NC(C2=CC=CC(=C2)[N+]([O-])=O)=C2N=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H13N3O4/c25-21(26)14-8-6-13(7-9-14)18-12-16-4-2-10-22-19(16)20(23-18)15-3-1-5-17(11-15)24(27)28/h1-12H,(H,25,26)

> <INCHI_KEY>
QTNUWEKKZHSUQO-UHFFFAOYSA-N

> <FORMULA>
C21H13N3O4

> <MOLECULAR_WEIGHT>
371.3456

> <EXACT_MASS>
371.090605919

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990636918218255

> <JCHEM_AVERAGE_POLARIZABILITY>
38.08713393072418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.576946517000001

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9369879752983294

> <JCHEM_PKA_STRONGEST_BASIC>
1.6767693619635593

> <JCHEM_POLAR_SURFACE_AREA>
106.22

> <JCHEM_REFRACTIVITY>
100.9275

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08299

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid

$$$$