Mrv1718005161811432D          

 28 28  0  0  0  0            999 V2000
   -4.2749    1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9894    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9894    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749   -0.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605   -1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -0.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605   -2.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461   -2.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316   -1.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461    1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    2.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -0.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148   -2.4813    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -0.2696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0577    0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -1.1072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697   -0.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781   -0.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    1.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236    0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9894    0.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 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
  8 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  6  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002699

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCC[C@H](N)C(O)=O.CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H11ClN2O2.C6H14N2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12;7-4-2-1-3-5(8)6(9)10/h2-7H,1H3,(H,15,16)(H,17,18);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1

> <INCHI_KEY>
CVNFYQCHAWFYQI-ZSCHJXSPSA-N

> <FORMULA>
C19H25ClN4O4

> <MOLECULAR_WEIGHT>
408.88

> <EXACT_MASS>
408.156433

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
25.980410005620175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2,6-diaminohexanoic acid; 2-[(3-chloro-2-methylphenyl)amino]pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.4189093857781563

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.218216124054933

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8789143620274813

> <JCHEM_PKA_STRONGEST_BASIC>
5.366707974812871

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
69.803

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-lysine; deltar

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002699

> <NAME>
Clonixin lysine

> <DRUG_DRUGBANK_ID>
DB09218

> <DRUG_NAME>
Clonixin

> <CAS_NUMBER>
55837-30-4

> <UNII>
06PW4M190R

$$$$