129675246
  -OEChem-08061913403D

 36 36  0     1  0  0  0  0  0999 V2000
    3.8490    0.4723    2.8387 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    1.1766   -1.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632    3.3058   -0.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080   -2.6226   -0.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1458   -0.3537    0.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -0.6547   -0.0798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606   -1.2186    0.1468 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    0.1156    0.5740 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4729    0.7621   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    0.9219   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    1.1919    1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -0.2127   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909    2.1851   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -0.0840   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713    2.3139   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    1.1793   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363   -1.9625   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -2.5201   -1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3496   -1.2868    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226   -2.7086    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439   -0.5691    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    1.7926    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121    1.8766    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -0.1867   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337   -1.1995   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    3.2924   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    1.3585    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -2.1025    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852    1.6344    3.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2563   -2.2911   -0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585   -2.0839   -2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709   -3.6063   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186    4.0851   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -3.1620    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889   -3.2864   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9041   -2.7226    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02711

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$