54677971
  -OEChem-10051719153D

 33 35  0     1  0  0  0  0  0999 V2000
   -2.5574    1.5731    0.2630 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5817   -2.4609    0.0901 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452    2.3934   -0.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    1.8494    1.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -2.3828   -0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339   -0.1661   -2.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    1.3384   -0.5664 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.7556   -0.0170    0.2753 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498   -0.0127    1.5726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260    0.0513    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627    0.0224   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -1.0627   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -1.0998   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832   -0.1946    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682    2.5569   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -0.0649   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605   -1.5402    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685   -0.0751    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700   -0.1934   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -0.2518   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002   -0.0722    1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922   -0.1907    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4192    0.5555    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    2.7056    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    2.4741   -1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    3.4430   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9077   -2.0294    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    0.0710    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728   -2.3367   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -0.2463   -1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8451   -0.3446   -1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5463   -0.0205    2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9727   -0.2343    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 28  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00469

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)

> <INCHI_KEY>
LZNWYQJJBLGYLT-UHFFFAOYSA-N

> <FORMULA>
C13H11N3O4S2

> <MOLECULAR_WEIGHT>
337.37

> <EXACT_MASS>
337.019098194

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
31.957337348182968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-2-methyl-1,1-dioxo-N-(pyridin-2-yl)-2H-1λ⁶-thieno[2,3-e][1,2]thiazine-3-carboxamide

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
-0.11589946271036078

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.729147039203982

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2100077352605987

> <JCHEM_PKA_STRONGEST_BASIC>
4.259102273897464

> <JCHEM_POLAR_SURFACE_AREA>
99.6

> <JCHEM_REFRACTIVITY>
83.93339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tenoxicam

> <JCHEM_VEBER_RULE>
0

$$$$