Mrv1909 07282214542D          

 31 33  0  0  0  0            999 V2000
    2.3094    0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661   -0.2949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167    0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805    1.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805    1.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484    1.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484    1.8728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    2.2853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095    1.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095    1.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    2.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963    2.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642    2.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629    2.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629    0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774    1.0478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -0.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -0.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -1.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -2.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042   -2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167   -2.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273   -0.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  7 16  2  0  0  0  0
 16 13  1  0  0  0  0
 12 17  2  0  0  0  0
  4  5  1  0  0  0  0
 12 18  2  0  0  0  0
  2  3  1  0  0  0  0
 11 19  1  0  0  0  0
  5  6  2  0  0  0  0
 10 20  1  0  0  0  0
  7 12  1  0  0  0  0
 20 21  1  0  0  0  0
 21  1  1  0  0  0  0
  8  9  1  0  0  0  0
 20 22  2  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
 24 25  1  0  0  0  0
  6  1  1  0  0  0  0
 25 26  1  0  0  0  0
  7  8  1  0  0  0  0
 26 27  1  0  0  0  0
 13 14  2  0  0  0  0
 27 28  1  0  0  0  0
  1  2  2  0  0  0  0
 28 29  1  0  0  0  0
 14 15  1  0  0  0  0
 26 30  2  0  0  0  0
 15  8  2  0  0  0  0
 24 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16877

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)OC(C)OC1=C(N(C)S(=O)(=O)C2=CC=CC=C12)C(=O)NC1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24)

> <INCHI_KEY>
LSNWBKACGXCGAJ-UHFFFAOYSA-N

> <FORMULA>
C20H21N3O7S

> <MOLECULAR_WEIGHT>
447.46

> <EXACT_MASS>
447.110021202

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0008825804348362558

> <JCHEM_AVERAGE_POLARIZABILITY>
43.80939425654516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-({2-methyl-1,1-dioxo-3-[(pyridin-2-yl)carbamoyl]-2H-1lambda6,2-benzothiazin-4-yl}oxy)ethyl carbonate

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
2.168046573333333

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.601400384577458

> <JCHEM_PKA_STRONGEST_BASIC>
3.958296779555964

> <JCHEM_POLAR_SURFACE_AREA>
124.13000000000002

> <JCHEM_REFRACTIVITY>
113.26249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16877

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ampiroxicam

> <SYNONYMS>
Ampiroxicam

$$$$