1025
  Mrv0541 02231215112D          

 22 24  0  0  0  0            999 V2000
    5.2784   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1875    1.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9067    0.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303   -1.1391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1907   -1.1304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    0.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -1.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303    0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4778    0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4778   -0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1907    0.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3 22  1  0  0  0  0
  4 22  2  0  0  0  0
  5 18  2  0  0  0  0
  5 21  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01025

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=CC2=C(OC3=NC(N)=C(C=C3C2=O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)

> <INCHI_KEY>
SGRYPYWGNKJSDL-UHFFFAOYSA-N

> <FORMULA>
C16H14N2O4

> <MOLECULAR_WEIGHT>
298.2934

> <EXACT_MASS>
298.095356946

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9979876472777507

> <JCHEM_AVERAGE_POLARIZABILITY>
30.824999788862705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-5-oxo-7-(propan-2-yl)-5H-chromeno[2,3-b]pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.6545489580000003

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.305412739327894

> <JCHEM_PKA_STRONGEST_BASIC>
1.8727875291821834

> <JCHEM_POLAR_SURFACE_AREA>
102.51

> <JCHEM_REFRACTIVITY>
81.4338

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01025

> <SECONDARY_ACCESSION_NUMBERS>
APRD00795

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Amlexanox

> <SYNONYMS>
2-Amino-7-isopropyl-5-oxo-5H-(1)benzopyrano(2,3-b)pyridine-3-carboxylic acid; Amlexanox; Amlexanoxo; Amlexanoxum; Amoxanox

> <PRODUCTS>
Apthera

> <INTERNATIONAL_BRANDS>
Aphthasol; Elics; OraDisc A; Solfa

$$$$