54690031
  -OEChem-10051720513D

 33 35  0     1  0  0  0  0  0999 V2000
   -6.3174   -1.8757    0.5259 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    1.7937    0.2990 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382   -2.1507   -0.1456 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957    2.7155   -0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339    1.9659    1.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204   -2.2234   -0.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476   -0.0353   -2.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    1.5205   -0.5207 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.0329   -0.0572    0.2769 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983   -0.2571    1.6025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346    0.3237    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626    0.1710   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -0.8141   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557   -0.9168   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098    0.1434    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900    2.6993   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    0.0147   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7667   -1.1753    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379   -0.2072    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538   -0.2941   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338   -0.4420   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419   -0.4012    1.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1469   -0.4975    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0994    0.9247    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    3.6257   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360    2.6434   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    2.7524    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579    0.0028    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293   -2.2218   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488   -0.2588   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320   -0.5139   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712   -0.4389    2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2211   -0.6123    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  7 17  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 28  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  2  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 15 18  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06725

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19)

> <INCHI_KEY>
WLHQHAUOOXYABV-UHFFFAOYSA-N

> <FORMULA>
C13H10ClN3O4S2

> <MOLECULAR_WEIGHT>
371.81

> <EXACT_MASS>
370.9801259

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
33.30016574803945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
0.6380278560117153

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.72911957840586

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.819250344550536

> <JCHEM_PKA_STRONGEST_BASIC>
4.219505785634624

> <JCHEM_POLAR_SURFACE_AREA>
99.6

> <JCHEM_REFRACTIVITY>
87.89810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tenoxicam,1-chloro

> <JCHEM_VEBER_RULE>
0

$$$$