Mrv1718007061817372D          

 13 12  0  0  0  0            999 V2000
   -0.8493   -1.2373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -0.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -0.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -0.0022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1360   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773    0.9251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086    0.2563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -0.5105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  6  4  1  1  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  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>
DB14480

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O2S/c1-3(8)7-4(2-10)5(6)9/h4,10H,2H2,1H3,(H2,6,9)(H,7,8)/t4-/m0/s1

> <INCHI_KEY>
UJCHIZDEQZMODR-BYPYZUCNSA-N

> <FORMULA>
C5H10N2O2S

> <MOLECULAR_WEIGHT>
162.21

> <EXACT_MASS>
162.046298744

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.866972850309875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-acetamido-3-sulfanylpropanamide

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-1.5182553560000003

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.1672644919215

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.961254656613459

> <JCHEM_PKA_STRONGEST_BASIC>
-1.963298745683605

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
39.4896

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetylcysteinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14480

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001544

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acetylcysteine amide

> <SYNONYMS>
N-Acetyl cysteine amide; N-Acetyl-cysteine-amide; N-Acetyl-L-cysteinamide; N-Acetyl-L-cysteine amide; N-Acetylcysteinamide; N-Acetylcysteine amide; Nac amide; NACA

> <PRODUCTS>
Puralor

$$$$