Mrv1718007061817322D          

 21 18  0  0  1  0            999 V2000
   -2.1434   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.1625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5006    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295    1.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150   -0.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -0.4538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9295   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440   -1.6913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440    0.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584   -0.4538    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    0.3375    0.0000 Zn  0  2  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  1  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  2  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  3  10  -1  20  -1  21   2
M  END
> <DATABASE_ID>
DB14479

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C5H9NO3S.Zn/c2*1-3(7)6-4(2-10)5(8)9;/h2*4,10H,2H2,1H3,(H,6,7)(H,8,9);/q;;+2/p-2/t2*4-;/m00./s1

> <INCHI_KEY>
KNVKDNCWDNRTOE-SCGRZTRASA-L

> <FORMULA>
C10H16N2O6S2Zn

> <MOLECULAR_WEIGHT>
389.75

> <EXACT_MASS>
387.974121

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
15.048402127429108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) bis((2R)-2-acetamido-3-sulfanylpropanoate)

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
-0.7113127423333335

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.049469514327951

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8175772994337542

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9961464741729822

> <JCHEM_POLAR_SURFACE_AREA>
69.23

> <JCHEM_REFRACTIVITY>
48.50450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zinc(2+) bis((2R)-2-acetamido-3-sulfanylpropanoate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14479

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001548

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acetylcysteine zinc

> <SYNONYMS>
N-acetyl-L-cysteine zinc salt; Zinc acetylcysteine

> <PRODUCTS>
DermaNIC

$$$$