44564
  -OEChem-10051722023D

 27 27  0     0  0  0  0  0  0999 V2000
   -0.0005    2.5494    0.0013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369   -0.9574    0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370   -0.9577    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0108    0.6815    0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0111    0.6810    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5798    2.4629   -0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.4626    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384    0.7810   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    0.7809   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -4.5668    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.1164   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    0.1164   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.8138   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -1.2785   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -1.2785   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.9759   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104    0.2184    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    0.2181    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -3.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8042    1.2689    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047    1.2685    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049   -1.8817   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050   -1.8817   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    1.7973   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823    1.7971   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7419    1.3356    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423    1.3349    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
 10 19  3  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 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

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RVGLGHVJXCETIO-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$