Mrv1909 03112015242D          

 17 17  0  0  0  0            999 V2000
   -1.4207   -0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064   -0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089    0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   -1.2441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -0.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706   -1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193    0.4140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.4201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8556    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -0.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    0.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    1.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0
  4  5  1  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
  5 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  1  0  0  0  0
  2  7  1  0  0  0  0
 14 15  2  0  0  0  0
  3  4  2  0  0  0  0
 14 16  1  0  0  0  0
  7  8  1  0  0  0  0
 13 17  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00789

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC1=CC=C(SC[C@H](N)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O3S/c1-7(14)13-8-2-4-9(5-3-8)17-6-10(12)11(15)16/h2-5,10H,6,12H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1

> <INCHI_KEY>
ZOZXXYPCOKGXOE-JTQLQIEISA-N

> <FORMULA>
C11H14N2O3S

> <MOLECULAR_WEIGHT>
254.305

> <EXACT_MASS>
254.072513014

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008128270126272596

> <JCHEM_AVERAGE_POLARIZABILITY>
26.15707199369264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(4-acetamidophenyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-1.7900249427830122

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.387071062411668

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9297086659424654

> <JCHEM_PKA_STRONGEST_BASIC>
9.086004307778353

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
67.6628

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-[(4-acetamidophenyl)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00789

> <NAME>
Acetaminophen cysteine

> <CAS_NUMBER>
64014-06-8

$$$$