54676301
  -OEChem-10271711073D

 37 39  0     1  0  0  0  0  0999 V2000
   -2.0146    1.7210   -0.2767 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    2.9256    0.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113    1.7623   -1.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513   -2.5398   -0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196   -2.0410    0.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1956    0.0554   -0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232    0.8867    0.6553 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.6989    0.1934   -0.0176 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    1.3123   -0.3117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396    0.5710   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124   -0.7894   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5670   -0.4533    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -1.2378   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545    1.0312   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167    1.0236    2.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734   -1.7030   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386   -0.8671    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6886    0.1041   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3999   -1.2593   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141    0.1617   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -1.0574    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1228   -1.0983    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8403    0.0646   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269    1.2334   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8872    2.0908   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445    0.5838    2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698    0.5250    2.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709    2.0802    2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901   -2.7743   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7204    0.4415   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2087   -1.9818    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    1.1131   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049   -2.7595   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2445   -1.9957    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364   -2.0403    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    2.1707   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5087   -0.8495    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  2  0  0  0  0
  6 23  1  0  0  0  0
  6 37  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 32  1  0  0  0  0
  9 20  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00304

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(C(O)=NC2=NC=C(O)C=C2)=C(O)C2=CC=CC=C2S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O5S/c1-18-13(15(21)17-12-7-6-9(19)8-16-12)14(20)10-4-2-3-5-11(10)24(18,22)23/h2-8,19-20H,1H3,(H,16,17,21)

> <INCHI_KEY>
CCKOORANQAQKKV-UHFFFAOYSA-N

> <FORMULA>
C15H13N3O5S

> <MOLECULAR_WEIGHT>
347.346

> <EXACT_MASS>
347.057591231

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
33.48295506050536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-N-(5-hydroxypyridin-2-yl)-2-methyl-1,1-dioxo-2H-1lambda6,2-benzothiazine-3-carboximidic acid

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
0.8726186598762498

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.649316571718732

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7388273525233067

> <JCHEM_PKA_STRONGEST_BASIC>
4.4318292285963325

> <JCHEM_POLAR_SURFACE_AREA>
123.32

> <JCHEM_REFRACTIVITY>
89.7795

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-N-(5-hydroxypyridin-2-yl)-2-methyl-1,1-dioxo-1lambda6,2-benzothiazine-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$