10176265
  -OEChem-07061817373D

 20 19  0     1  0  0  0  0  0999 V2000
    0.9560   -3.0331    0.1872 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    1.6524   -1.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102    0.6525    1.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574   -0.3584   -0.4138 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050    1.6109    0.8672 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337   -0.2734    0.2205 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5854   -1.3793   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    1.0910   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240    0.1144    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250   -0.0770   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878   -0.3226    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354   -1.3412   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -1.2575    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973   -0.7200   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391    0.0561   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016    0.6605   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0278   -1.0842   -1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    1.1260    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    2.5096    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742   -2.9557   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14480

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UJCHIZDEQZMODR-BYPYZUCNSA-N/SDF?record_type=3d

> <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

$$$$