11610526
  -OEChem-10131912153D

 45 47  0     0  0  0  0  0  0999 V2000
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   -5.1135    1.4062   -0.9209 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1116   -3.1583   -0.1795 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354    2.0283   -0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858    2.2336    0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1975   -2.5959    0.0949 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    1.0656   -0.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738    0.7621    0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -0.1573   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   -0.8531    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8741   -0.4882   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -2.3516    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -1.9992   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305    1.3226   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4635   -4.0310   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803    1.9373    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    3.2888    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    1.6091    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025    3.8106    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966    2.9614    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    1.1100    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792   -0.0263    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0773   -1.2658    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7362    0.1958   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -2.3321    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6323   -0.8705   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2510   -2.1345   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7708   -0.5283   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809   -0.7061    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098   -0.4049    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -0.0261   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665   -0.0740   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858   -2.7864    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.8300    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -2.4600   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262   -2.1759   -1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879   -4.4682    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990   -4.2128   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578   -4.5676   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    3.9474    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    4.8774    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561    3.4398    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317   -0.2130   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767   -3.3161    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6269   -0.7168   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 27  1  0  0  0  0
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 26 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11732

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCC(CC1)C(=O)C1=CC=CC(NC(=O)C2=C(F)C=C(F)C=C2F)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18F3N3O2/c1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22/h2-4,9-11H,5-8H2,1H3,(H,23,24,27)

> <INCHI_KEY>
XEDHVZKDSYZQBF-UHFFFAOYSA-N

> <FORMULA>
C19H18F3N3O2

> <MOLECULAR_WEIGHT>
377.367

> <EXACT_MASS>
377.135111321

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.60810819913851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)pyridin-2-yl]benzamide

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.300145202999999

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.23986334009663

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.229286457948014

> <JCHEM_PKA_STRONGEST_BASIC>
7.993961371518757

> <JCHEM_POLAR_SURFACE_AREA>
62.300000000000004

> <JCHEM_REFRACTIVITY>
96.15439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$