4470378
  -OEChem-10051720353D

 47 49  0     0  0  0  0  0  0999 V2000
    4.1793   -2.3632   -0.5458 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594    2.3905   -0.5420 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404   -2.3183    0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181    2.3211    0.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284    0.0017    0.1908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099   -2.0930   -2.3707 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.4289   -1.9667   -0.7189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5094    1.9473   -0.7320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289    2.0784   -2.3507 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212    0.0142   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203   -1.1439   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171    1.1411   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -1.1915   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432    1.2137   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128   -2.2308    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038   -2.0993   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096    2.2294    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625   -2.1879   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6572    0.0210   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251    2.0890   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840    2.1819   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160   -2.1875    1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510   -2.0549    1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381    2.1844    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572   -2.0990    2.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    2.0438    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    2.0915    2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1338   -2.0527   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611    2.0397   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396   -2.2263   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822   -0.8582   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422    0.0260   -2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757    0.9005   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863    2.2195   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550   -2.2216    2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753   -1.9842    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303    2.2213    2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267   -2.0630    3.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    1.9700    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    2.0549    3.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440   -2.0584   -3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620   -2.1560   -2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7561   -1.9303    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409   -1.9332   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2175    1.9105   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499    1.9081    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888    2.0310   -2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 28  2  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 28  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 29  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 29  2  0  0  0  0
  9 47  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 18  1  0  0  0  0
 15 22  2  0  0  0  0
 16 18  2  0  0  0  0
 16 23  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 24  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 20 29  1  0  0  0  0
 21 34  1  0  0  0  0
 22 25  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 27  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 27  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
DB04432

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$