Mrv1718010041717302D          

 24 25  0  0  0  0            999 V2000
   -2.8579   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012  -11.1375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.5998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -5.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01539

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(OS(O)(O)O)=C(N)C(=C1)C(=O)NC1=CC=C(Cl)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14ClN3O6S/c1-22-8-4-9(12(15)10(5-8)23-24(19,20)21)13(18)17-11-3-2-7(14)6-16-11/h2-6,19-21H,15H2,1H3,(H,16,17,18)

> <INCHI_KEY>
BZLJLFARWOTBHU-UHFFFAOYSA-N

> <FORMULA>
C13H14ClN3O6S

> <MOLECULAR_WEIGHT>
375.78

> <EXACT_MASS>
375.0291841

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
35.01998215716863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-N-(5-chloropyridin-2-yl)-5-methoxy-3-[(trihydroxy-lambda4-sulfanyl)oxy]benzamide

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.7605138293333338

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.576176568864575

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.85132580321314

> <JCHEM_PKA_STRONGEST_BASIC>
1.9730622295429932

> <JCHEM_POLAR_SURFACE_AREA>
147.16000000000003

> <JCHEM_REFRACTIVITY>
89.9326

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-(5-chloropyridin-2-yl)-5-methoxy-3-[(trihydroxy-lambda4-sulfanyl)oxy]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01539

> <NAME>
PRT063069

> <UNII>
T66FMU6F9U

$$$$