Mrv1909 08061917402D          

 21 21  0  0  0  0            999 V2000
    1.0717   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.6812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  4  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 11 13  1  0  0  0  0
 14  7  2  0  0  0  0
 14  9  1  4  0  0  0
 15  8  2  0  0  0  0
 11 15  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20  6  1  0  0  0  0
 11 21  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02711

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O4S/c1-7(16)14-9-3-4-12(18)10(5-9)13(19)11(6-20)15-8(2)17/h3-5,11,18,20H,6H2,1-2H3,(H,14,16)(H,15,17)/t11-/m0/s1

> <INCHI_KEY>
DESAOORQSSINSF-NSHDSACASA-N

> <FORMULA>
C13H16N2O4S

> <MOLECULAR_WEIGHT>
296.34

> <EXACT_MASS>
296.083078177

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.537609055128904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2R)-1-{2-hydroxy-5-[(1-hydroxyethylidene)amino]phenyl}-1-oxo-3-sulfanylpropan-2-yl]ethanimidic acid

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.1741321496666663

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.7566589656394385

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.912972457231302

> <JCHEM_PKA_STRONGEST_BASIC>
1.648532173274909

> <JCHEM_POLAR_SURFACE_AREA>
102.48000000000002

> <JCHEM_REFRACTIVITY>
79.60520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-imino-5-(2-phenyldiazen-1-yl)-1H-pyridin-3-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02711

> <NAME>
N-acetyl-4-Aminophenol

$$$$