194
  Mrv0541 02231217222D          

 31 33  0  0  0  0            999 V2000
   -1.5933    1.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788    1.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    1.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222    1.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7367    1.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222    2.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7367    0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222   -1.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -0.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501   -2.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -2.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -1.0365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501    0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791    1.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    1.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    1.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    2.2635    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4080    2.6760    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9791    2.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  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
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  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 20  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  CHG  2  29   1  30  -1
M  END
> <DATABASE_ID>
DB04044

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(C=C(OC2=C(NC(=O)C3=CC(=CC=C3)[N+]([O-])=O)C=CC=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H14N2O8/c24-19(12-4-3-5-13(10-12)23(29)30)22-17-6-1-2-7-18(17)31-14-8-9-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,22,24)(H,25,26)(H,27,28)

> <INCHI_KEY>
NAQUAVBNIYTIIS-UHFFFAOYSA-N

> <FORMULA>
C21H14N2O8

> <MOLECULAR_WEIGHT>
422.3445

> <EXACT_MASS>
422.075015434

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9749137937494365

> <JCHEM_AVERAGE_POLARIZABILITY>
40.1420345753567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(3-nitrobenzamido)phenoxy]benzene-1,2-dicarboxylic acid

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.820567809999999

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.52505910702316

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.83578535989258

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6091117889935966

> <JCHEM_POLAR_SURFACE_AREA>
156.07

> <JCHEM_REFRACTIVITY>
108.6652

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04044

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00061

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{2-[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid

$$$$