Mrv1718010041717172D          

 18 19  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
  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
M  END
> <DATABASE_ID>
DBMET01537

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=C(O)C=C1C(=O)NC1=CC=C(Cl)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10ClN3O2/c13-7-1-4-11(15-6-7)16-12(18)9-5-8(17)2-3-10(9)14/h1-6,17H,14H2,(H,15,16,18)

> <INCHI_KEY>
IJVNOMSUPXQLGU-UHFFFAOYSA-N

> <FORMULA>
C12H10ClN3O2

> <MOLECULAR_WEIGHT>
263.68

> <EXACT_MASS>
263.0461543

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.821695724796776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-N-(5-chloropyridin-2-yl)-5-hydroxybenzamide

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.5634691253333335

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.184939546262022

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.699173546448895

> <JCHEM_PKA_STRONGEST_BASIC>
3.057799982291509

> <JCHEM_POLAR_SURFACE_AREA>
88.24000000000001

> <JCHEM_REFRACTIVITY>
71.2342

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-(5-chloropyridin-2-yl)-5-hydroxybenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01537

> <NAME>
PRT062799

> <UNII>
JH6MAQ7LWG

$$$$