Mrv1572009211512382D          

 21 21  0  0  0  0            999 V2000
    5.6873   -5.4105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8280   -3.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536   -3.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250   -5.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647   -4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495   -5.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525   -4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1239   -4.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506   -4.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873   -1.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873   -4.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3843   -4.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903   -4.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873   -2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3843   -3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903   -3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280   -4.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536   -4.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250   -4.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495   -4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4 20  2  0  0  0  0
  5 20  1  0  0  0  0
  6 21  2  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  3  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06794

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C(=O)NC1=CC(=CC(NC(=O)C(O)=O)=C1Cl)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C11H6ClN3O6/c12-7-5(14-8(16)10(18)19)1-4(3-13)2-6(7)15-9(17)11(20)21/h1-2H,(H,14,16)(H,15,17)(H,18,19)(H,20,21)

> <INCHI_KEY>
RVGLGHVJXCETIO-UHFFFAOYSA-N

> <FORMULA>
C11H6ClN3O6

> <MOLECULAR_WEIGHT>
311.63

> <EXACT_MASS>
310.9945126

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
26.52238960071597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[3-(carboxyformamido)-2-chloro-5-cyanophenyl]carbamoyl}formic acid

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.8279957053333333

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.400232534177916

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.7248968911525155

> <JCHEM_PKA_STRONGEST_BASIC>
0.7335408258836061

> <JCHEM_POLAR_SURFACE_AREA>
156.58999999999997

> <JCHEM_REFRACTIVITY>
69.90020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lodoxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06794

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lodoxamide

> <SYNONYMS>
Lodoxamida; Lodoxamide; N,N'-(2-chloro-5-cyano-m-phenylene)dioxamate

> <PRODUCTS>
Alomide

> <SALTS>
Lodoxamide tromethamine

$$$$