65679
  -OEChem-10051722053D

 36 39  0     1  0  0  0  0  0999 V2000
    2.8234    1.7013    0.3968 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925   -1.7016    0.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    1.8255    1.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    2.5608   -0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    1.9756    0.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -2.6713    0.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041    1.7451   -0.4097 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8247   -0.3216    0.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199   -1.1378    0.5635 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    0.6540   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297    0.0489    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468   -0.9201   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138   -0.5826   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    0.8547    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    3.0909   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932   -0.2406    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774   -2.2273   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -1.6203    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961   -1.5432   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -2.5356   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655   -0.1760   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688    0.9494   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505    1.0988   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584   -0.9583    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9677    0.1313   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758    3.6918   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322    3.6104    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    3.0182   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442    0.5274    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635   -3.0303   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529   -1.7860   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529   -3.5530   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    1.6800   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5912    1.9571   -1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9511   -1.7415    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0473    0.2245   -0.1276 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 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  5 14  2  0  0  0  0
  6 18  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 21  1  0  0  0  0
  9 24  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  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
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  2  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09215

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H11N3O5S/c1-18-13-14(10-6-2-3-7-11(10)25(18,22)23)24-16(21)19(15(13)20)12-8-4-5-9-17-12/h2-9H,1H3

> <INCHI_KEY>
OEHFRZLKGRKFAS-UHFFFAOYSA-N

> <FORMULA>
C16H11N3O5S

> <MOLECULAR_WEIGHT>
357.34

> <EXACT_MASS>
357.04194164

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
33.90424365086637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methyl-5-(pyridin-2-yl)-3-oxa-9λ⁶-thia-5,8-diazatricyclo[8.4.0.0²,⁷]tetradeca-1(14),2(7),10,12-tetraene-4,6,9,9-tetrone

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.225030268

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.9241416057971596

> <JCHEM_POLAR_SURFACE_AREA>
96.88

> <JCHEM_REFRACTIVITY>
88.19089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
droxicam

> <JCHEM_VEBER_RULE>
0

$$$$