Mrv0541 02231218142D          

 10  9  0  0  1  0            999 V2000
    2.8073   -0.9817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    1.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362    0.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    0.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5217   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6651    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  6  5  1  1  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06151

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
PWKSKIMOESPYIA-BYPYZUCNSA-N

> <FORMULA>
C5H9NO3S

> <MOLECULAR_WEIGHT>
163.195

> <EXACT_MASS>
163.030313849

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0002349603993204

> <JCHEM_AVERAGE_POLARIZABILITY>
15.339275209613305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-acetamido-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-0.7113127423333335

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.049469514327951

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8175772994337542

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9961464741729806

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
37.6674

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06151

> <SECONDARY_ACCESSION_NUMBERS>
DB05436

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Acetylcysteine

> <SYNONYMS>
(2R)-2-acetylamino-3-sulfanylpropanoic acid; (R)-2-acetylamino-3-mercaptopropanoic acid; (R)-mercapturic acid; Acetilcisteina; Acetylcysteine; Acetylcysteinum; L-acetylcysteine; L-α-acetamido-β-mercaptopropionic acid; Mercapturic acid; N-acetyl-L-(+)-cysteine; N-acetyl-L-cysteine; N-acetylcysteine; NAC

> <PRODUCTS>
Acetadote; Acetylcysteine; Acetylcysteine Injection; Acetylcysteine Solution; Acetylcysteine Solution USP; Cetylev; Folcyteine; L-Methyl MC NAC; L-Methyl-MC-NAC; Levomefolate Calcium Acetylcysteine Mecobalamin Algal; Levomefolate Calcium Acetylcysteine and Mecobalamin Algal; Levomefolate Calcium, Acetylcysteine, Mecobalamin and Algal; Medi-10; Methazel; Mucomyst; Mucomyst Inj 200mg/ml; Parvolex; Parvolex Liq IV 200mg/ml; Protect Plus SO 60; Truemed Group LLC

> <INTERNATIONAL_BRANDS>
Fluimucil; Lysox; Mucolysin

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