794
  Mrv0541 02231217192D          

 25 27  0  0  0  0            999 V2000
    1.3257    2.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112    1.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033    2.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    0.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033    0.5218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    1.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322    2.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467    1.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322    0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322   -0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467   -0.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967   -1.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -1.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112   -1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112   -0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257   -0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257   -1.9532    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  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03982

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H13NO5/c21-17(19(24)25)20(16-10-4-3-9-14(16)18(22)23)15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,22,23)(H,24,25)

> <INCHI_KEY>
WQWCUHJIERBOSM-UHFFFAOYSA-N

> <FORMULA>
C19H13NO5

> <MOLECULAR_WEIGHT>
335.3102

> <EXACT_MASS>
335.079372531

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9996907487616657

> <JCHEM_AVERAGE_POLARIZABILITY>
32.282194088735594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-carboxy-N-(naphthalen-1-yl)formamido]benzoic acid

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.339634510333333

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5028986340109904

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.518037399112767

> <JCHEM_PKA_STRONGEST_BASIC>
-6.664858419910513

> <JCHEM_POLAR_SURFACE_AREA>
94.91000000000001

> <JCHEM_REFRACTIVITY>
89.31580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03982

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00306

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Compound 5, 2-(Naphthalen-1-Yl-Oxalyl-Amino)-Benzoicacid

$$$$