71234
  -OEChem-01051815263D

 37 38  0     1  0  0  0  0  0999 V2000
    2.8531   -1.7759    1.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577    0.1590    1.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467   -1.4886   -0.4899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5752   -1.7753    0.4198 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813    2.1705    0.7367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167    0.5804   -1.1882 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831   -2.7571   -0.3008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4968   -2.6572    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -3.2836   -1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416   -1.1016    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660   -0.4190    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941    0.2446   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    0.3507    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397    0.7836   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548    0.9425    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239    1.4844    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -0.0729   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    2.0452   -1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2530    2.1840    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9234    2.6913   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585    1.6948   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -3.4736    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -2.3147    1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383   -3.6437    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782   -2.5913   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -3.4146   -2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487   -4.2525   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.8345   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831   -2.2018   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522    0.2628   -2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    0.5564    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    1.8445    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671   -0.9391   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    2.5057   -2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715    3.0830    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545    3.6765   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8467    2.2036   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 29  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  2  0  0  0  0
  6 17  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06397

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CNC(=O)C1=CC=CN=C1)NC(=O)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N4O2/c1-11(19-15(21)13-5-3-7-17-10-13)8-18-14(20)12-4-2-6-16-9-12/h2-7,9-11H,8H2,1H3,(H,18,20)(H,19,21)

> <INCHI_KEY>
KTXBOOWDLPUROC-UHFFFAOYSA-N

> <FORMULA>
C15H16N4O2

> <MOLECULAR_WEIGHT>
284.319

> <EXACT_MASS>
284.127325771

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.894764043725026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[(pyridin-3-yl)formamido]propan-2-yl}pyridine-3-carboxamide

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-0.09517042066666659

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.193308590190917

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.576011265704054

> <JCHEM_PKA_STRONGEST_BASIC>
3.920648535997923

> <JCHEM_POLAR_SURFACE_AREA>
83.98

> <JCHEM_REFRACTIVITY>
78.2022

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[1-(pyridin-3-ylformamido)propan-2-yl]pyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$