54677972
  -OEChem-12311912083D

 36 38  0     1  0  0  0  0  0999 V2000
   -1.8090    1.7071   -0.2986 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    2.9064    0.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    1.7437   -1.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -2.5357   -0.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -1.9330    0.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083    1.0269   -0.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    0.9276    0.6326 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.9580    0.3137   -0.0558 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    1.4336   -0.3737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920    0.5129   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169   -0.8345   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -0.4089    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898   -1.2338   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217    0.9275   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    1.0811    2.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445   -1.7834   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376   -0.7728    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4220   -0.0339   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0853   -1.3858    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    0.3309   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929   -0.7909    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -0.2996   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8003   -0.8989    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917    1.9777   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732    0.6145    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034    0.6189    2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    2.1424    2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -2.8470    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4646    0.2677    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8676   -2.1352    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328    1.2201   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -2.7224   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -1.8127    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299   -0.7880   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3926   -0.4140    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416   -1.9668    0.2635 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 32  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 22  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 31  1  0  0  0  0
  9 20  2  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 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08942

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)

> <INCHI_KEY>
YYUAYBYLJSNDCX-UHFFFAOYSA-N

> <FORMULA>
C14H13N3O5S

> <MOLECULAR_WEIGHT>
335.335

> <EXACT_MASS>
335.057591231

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0139605858729315

> <JCHEM_AVERAGE_POLARIZABILITY>
32.37672360453193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
0.7702420186666668

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.782207816455848

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.359632535325906

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7081395142581024

> <JCHEM_POLAR_SURFACE_AREA>
112.73999999999998

> <JCHEM_REFRACTIVITY>
85.7921

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
agmatine

> <JCHEM_VEBER_RULE>
0

$$$$