123251-89-8.mol
  Mrv0541 10051213412D          

 24 26  0  0  0  0            999 V2000
    1.8312    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312   -0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    0.4222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -1.0693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -0.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    1.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044   -0.6584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -1.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   -1.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115   -0.2313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267   -1.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418    0.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    1.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535    1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686    0.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686    1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836    1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115    1.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  4  9  1  0  0  0  0
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  5 12  2  0  0  0  0
  6  9  2  0  0  0  0
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  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
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 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022030

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C(C(=O)NC2=CC=C(O)C=N2)=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/h2-5,18-19H,1H3,(H,15,16,20)

> <INCHI_KEY>
NQOMZUZLRFQVLR-UHFFFAOYSA-N

> <FORMULA>
C13H10ClN3O5S2

> <MOLECULAR_WEIGHT>
387.819

> <EXACT_MASS>
386.975039532

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.59320447400705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-4-hydroxy-N-(5-hydroxypyridin-2-yl)-2-methyl-1,1-dioxo-2H-1λ⁶-thieno[2,3-e][1,2]thiazine-3-carboxamide

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
0.3323322652900181

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.722388246302074

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7645499361568158

> <JCHEM_PKA_STRONGEST_BASIC>
4.1381654512940855

> <JCHEM_POLAR_SURFACE_AREA>
119.83000000000001

> <JCHEM_REFRACTIVITY>
89.879

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-4-hydroxy-N-(5-hydroxypyridin-2-yl)-2-methyl-1,1-dioxo-1λ⁶-thieno[2,3-e][1,2]thiazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
5'-Hydroxylornoxicam

$$$$