21906241
  -OEChem-10061700353D

 31 32  0     0  0  0  0  0  0999 V2000
    6.5989   -0.5116   -0.0130 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950   -2.0717   -0.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    1.5583   -1.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518   -0.2208    0.2382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    2.7991    0.7013 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937   -1.2376    0.9153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231    0.5126   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677    1.5562    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -0.7066   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4955   -0.8822   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    0.6649   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    1.3806    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403    0.1614    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652   -0.2941    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186    0.6152   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061    0.5522   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882   -0.4047    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424   -1.2683    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4737   -2.2029   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676   -1.5255   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    2.1863    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2984    0.0890    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -0.9064    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212    3.5435    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    2.9516    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614    1.3820   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445    1.2534   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156   -2.0369    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7744   -3.2154   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0775   -1.5098   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6787   -2.1033    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 14  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01536

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GCCIHZVIPXGAPR-UHFFFAOYSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H12ClN3O2/c1-19-9-3-4-11(15)10(6-9)13(18)17-12-5-2-8(14)7-16-12/h2-7H,15H2,1H3,(H,16,17,18)

> <INCHI_KEY>
GCCIHZVIPXGAPR-UHFFFAOYSA-N

> <FORMULA>
C13H12ClN3O2

> <MOLECULAR_WEIGHT>
277.71

> <EXACT_MASS>
277.0618043

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.920613160938203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.709363181333333

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.682784404450185

> <JCHEM_PKA_STRONGEST_BASIC>
2.746818740734864

> <JCHEM_POLAR_SURFACE_AREA>
77.24000000000001

> <JCHEM_REFRACTIVITY>
75.7165

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$