716
  Mrv0541 02231214572D          

 27 29  0  0  0  0            999 V2000
    4.2684    0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1628   -2.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3488   -0.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6296    1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -0.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112    1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1724    0.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1628    1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9198   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1724   -1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9198   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684   -1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059    2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6327    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 24  1  0  0  0  0
  2 19  2  0  0  0  0
  3 21  2  0  0  0  0
  4 26  1  0  0  0  0
  5 26  2  0  0  0  0
  6 27  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 21 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00716

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC1=C2N(CC)C(=CC(=O)C2=CC2=C1OC(=CC2=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)

> <INCHI_KEY>
RQTOOFIXOKYGAN-UHFFFAOYSA-N

> <FORMULA>
C19H17NO7

> <MOLECULAR_WEIGHT>
371.3408

> <EXACT_MASS>
371.100501903

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.997983617618675

> <JCHEM_AVERAGE_POLARIZABILITY>
37.1536172540212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-ethyl-4,6-dioxo-10-propyl-4H,6H,9H-chromeno[7,6-b]pyridine-2,8-dicarboxylic acid

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.496716765666666

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.306631202957208

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.198010506363665

> <JCHEM_PKA_STRONGEST_BASIC>
-4.163660288201222

> <JCHEM_POLAR_SURFACE_AREA>
121.21000000000002

> <JCHEM_REFRACTIVITY>
98.08599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00716

> <SECONDARY_ACCESSION_NUMBERS>
APRD01137

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Nedocromil

> <SYNONYMS>
9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)chinolin-2,8-dicarbonsäure; 9-ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)quinoline-2,8-dicarboxylic acid; Nedocromil; Nédocromil; Nedocromilo; Nedocromilum

> <PRODUCTS>
Alocril; Mireze; Nedocromil Sodium; Tilade; Tilade Inhaler 2mg/aem

> <SALTS>
Nedocromil sodium

$$$$