623
  Mrv0541 02231217402D          

 29 31  0  0  0  0            999 V2000
    0.0869    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869    1.5159    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -0.9591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -0.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -0.5466    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6276    0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421    0.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421    1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421    3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710    3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855    2.7534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -2.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303   -2.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303   -3.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -3.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -3.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -4.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303   -4.6716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -4.6716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
DB04432

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(F)C(OC2=CC(=CC=C2)C(N)=N)=[NH+]C(OC2=CC=CC(=C2)C(N)=N)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)/p+1

> <INCHI_KEY>
ZXIHYCYAQUQHSG-UHFFFAOYSA-O

> <FORMULA>
C20H18F2N5O2

> <MOLECULAR_WEIGHT>
398.386

> <EXACT_MASS>
398.142856255

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9997692755060492

> <JCHEM_AVERAGE_POLARIZABILITY>
37.650942736603454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-bis(3-carbamimidoylphenoxy)-3,5-difluoro-4-methylpyridin-1-ium

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
3.5848250256666674

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.335807815705476

> <JCHEM_POLAR_SURFACE_AREA>
132.34

> <JCHEM_REFRACTIVITY>
124.967

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04432

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00266

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ZK-805623

$$$$