54676228
  -OEChem-10051719183D

 36 38  0     1  0  0  0  0  0999 V2000
    1.7063   -1.7201    0.2766 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -1.7610    1.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062   -2.9244   -0.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364    2.5400    0.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    2.0355   -0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089   -0.8888   -0.6500 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0111   -0.1999    0.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865   -1.3224    0.3387 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287   -0.5675    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    0.7922    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525    0.4512   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    1.2378    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3443   -1.0253    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -1.0274   -2.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    1.7078    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542    0.8621   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   -0.0963    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0847    1.2666    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262   -0.1709    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483    1.0475   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4374    1.0865   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4358   -1.2456    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1518   -0.0776    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791   -2.0844    0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564   -0.5309   -2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -0.5866   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -2.0845   -2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    2.7787    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085   -0.4317    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918    1.9906   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -1.1189    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    2.7579    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623    1.9867   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9640    2.0215   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9458   -2.1806    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2350   -0.0707    0.2098 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  6  1  0  0  0  0
  1  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 31  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  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 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00554

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)

> <INCHI_KEY>
QYSPLQLAKJAUJT-UHFFFAOYSA-N

> <FORMULA>
C15H13N3O4S

> <MOLECULAR_WEIGHT>
331.346

> <EXACT_MASS>
331.062676609

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9954827888485249

> <JCHEM_AVERAGE_POLARIZABILITY>
32.27132005648817

> <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-1lambda6,2-benzothiazine-3-carboxamide

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
0.5998838320211013

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.734046266182963

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.760423459469113

> <JCHEM_PKA_STRONGEST_BASIC>
3.792497901770875

> <JCHEM_POLAR_SURFACE_AREA>
99.6

> <JCHEM_REFRACTIVITY>
87.0435

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$