Mrv2304 05312316092D          

 20 18  0  0  1  0            999 V2000
   -1.5004    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    1.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -0.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -0.4538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0714   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -1.6913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    0.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -0.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8581    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5725   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2870    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0015   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7159    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0015   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB17839

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N[C@@H](CS)C(O)=O.NCCCC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O2.C5H9NO3S/c7-4-2-1-3-5(8)6(9)10;1-3(7)6-4(2-10)5(8)9/h5H,1-4,7-8H2,(H,9,10);4,10H,2H2,1H3,(H,6,7)(H,8,9)/t5-;4-/m00/s1

> <INCHI_KEY>
YLCSLYZPLGQZJS-VDQHJUMDSA-N

> <FORMULA>
C11H23N3O5S

> <MOLECULAR_WEIGHT>
309.38

> <EXACT_MASS>
309.135842027

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8328676994298995

> <JCHEM_AVERAGE_POLARIZABILITY>
15.464901143716071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-acetamido-3-sulfanylpropanoic acid; (2S)-2,6-diaminohexanoic acid

> <JCHEM_LOGP>
-0.7113127423333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
37.66740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
nacystelyn

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17839

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Nacystelyn

> <SYNONYMS>
Acetylcysteine lysine; L-lysine, compd. with n-acetyl-l-cysteine; Lysine acetylcysteinate; Lysine acetylcysteinate salt; N-acetylcysteinate lysine

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