CDB
  Mrv0541 02241213302D          

 32 34  0  0  0  0            999 V2000
   -1.4168    3.4686    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1313    3.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457    4.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313    4.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    4.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    2.2311    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    2.2311    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    0.9936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023   -0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023   -1.0689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168   -1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313   -1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313   -0.2439    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0121    0.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266   -1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411   -1.4814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266   -0.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556   -1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700   -1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990   -1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700   -2.3064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -0.2439    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134   -1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 29 31  2  0  0  0  0
M  CHG  2   1   1  17   1
M  END
> <DATABASE_ID>
DB07549

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C[NH+]=C(NCC(F)(F)C2=[NH+]C=CC=C2)C(=O)N1CC(=O)NCC1=C(F)C(C)=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21F3N6O2/c1-13-6-8-25-15(18(13)22)10-27-17(31)11-30-14(2)9-28-19(20(30)32)29-12-21(23,24)16-5-3-4-7-26-16/h3-9H,10-12H2,1-2H3,(H,27,31)(H,28,29)/p+2

> <INCHI_KEY>
WOYBPRBUPLYTPY-UHFFFAOYSA-P

> <FORMULA>
C21H23F3N6O2

> <MOLECULAR_WEIGHT>
448.4415

> <EXACT_MASS>
448.183458625

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00035667142995897015

> <JCHEM_AVERAGE_POLARIZABILITY>
42.803207169428475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[2,2-difluoro-2-(pyridin-1-ium-2-yl)ethyl]amino}-4-({[(3-fluoro-4-methylpyridin-2-yl)methyl]carbamoyl}methyl)-5-methyl-3-oxo-3,4-dihydropyrazin-1-ium

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
1.2620479696666664

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.40085913113768

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.378892704068807

> <JCHEM_PKA_STRONGEST_BASIC>
3.5705672907916495

> <JCHEM_POLAR_SURFACE_AREA>
102.44000000000001

> <JCHEM_REFRACTIVITY>
122.42399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07549

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDINYL)METHYL]ACETAMIDE

$$$$