Mrv1909 10131916152D          

 27 29  0  0  0  0            999 V2000
    9.1094  -10.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3949   -9.5906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6805  -10.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9660   -9.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9660   -8.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6805   -8.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3950   -8.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2515   -8.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2515   -7.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370   -8.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371   -9.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226  -10.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081   -9.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081   -8.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226   -8.3531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937   -8.3531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -8.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -9.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -8.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502   -8.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -8.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -7.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502   -7.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -7.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -7.1156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -7.1156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -9.5906    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11732

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB11732

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lasmiditan

> <SYNONYMS>
Lasmiditan

> <PRODUCTS>
1 Rayvow; Reyvow

> <SALTS>
Lasmiditan succinate

$$$$