Mrv1718010271711062D          

 24 26  0  0  0  0            999 V2000
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  4  2  0  0  0  0
  9  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 15  5  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17 10  1  0  0  0  0
 18  6  1  0  0  0  0
 19 11  2  0  0  0  0
 20 13  1  0  0  0  0
 23  8  1  0  0  0  0
 23 12  1  0  0  0  0
 24  7  1  0  0  0  0
 24 17  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00161

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1\C(=C(\O)NC2=NC=C(O)C=C2)C(=O)C2=C(C=C(Cl)S2)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H10ClN3O5S2/c1-17-10(13(20)16-9-3-2-6(18)5-15-9)11(19)12-7(24(17,21)22)4-8(14)23-12/h2-5,18,20H,1H3,(H,15,16)/b13-10+

> <INCHI_KEY>
CDAPXAMBZODQBD-JLHYYAGUSA-N

> <FORMULA>
C13H10ClN3O5S2

> <MOLECULAR_WEIGHT>
387.81

> <EXACT_MASS>
386.9750405

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
34.75863224213447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-6-chloro-3-{hydroxy[(5-hydroxypyridin-2-yl)amino]methylidene}-2-methyl-2H,3H,4H-1lambda6-thieno[2,3-e][1,2]thiazine-1,1,4-trione

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.6883023119999998

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.095346767420692

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.145847078776188

> <JCHEM_PKA_STRONGEST_BASIC>
4.745970868896467

> <JCHEM_POLAR_SURFACE_AREA>
119.83

> <JCHEM_REFRACTIVITY>
99.00470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-6-chloro-3-{hydroxy[(5-hydroxypyridin-2-yl)amino]methylidene}-2-methyl-1lambda6-thieno[2,3-e][1,2]thiazine-1,1,4-trione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00161

> <NAME>
5'-Hydroxylornoxicam

$$$$