Mrv0541 05041400372D          

 27 30  0  0  0  0            999 V2000
   -3.0536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.7680    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 21 14  1  0  0  0  0
 22  9  1  0  0  0  0
 22 15  2  0  0  0  0
 23 10  1  0  0  0  0
 23 16  2  0  0  0  0
 24 11  1  0  0  0  0
 24 15  1  0  0  0  0
 25 12  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 17  1  0  0  0  0
M  CHG  2  18   1  19   1
M  END
> <DATABASE_ID>
DB04301

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)C1=CC2=C(C=C1)N=C(N2)C(O)(O)C1=NC2=C(N1)C=C(C=C2)C([NH3+])=[NH2+]

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N8O2/c18-13(19)7-1-3-9-11(5-7)24-15(22-9)17(26,27)16-23-10-4-2-8(14(20)21)6-12(10)25-16/h1-6,26-27H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+2

> <INCHI_KEY>
ZLAHDRAQCSQPOC-UHFFFAOYSA-P

> <FORMULA>
C17H18N8O2

> <MOLECULAR_WEIGHT>
366.3772

> <EXACT_MASS>
366.15527186

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9711635914077823

> <JCHEM_AVERAGE_POLARIZABILITY>
38.77769435388946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[azaniumyl({2-[(6-carbamimidoyl-1H-1,3-benzodiazol-2-yl)dihydroxymethyl]-1H-1,3-benzodiazol-6-yl})methylidene]azanium

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-2.555930621541996

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.644144026458193

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.55491399673275

> <JCHEM_PKA_STRONGEST_BASIC>
12.463274184253128

> <JCHEM_POLAR_SURFACE_AREA>
200.91999999999996

> <JCHEM_REFRACTIVITY>
130.83720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04301

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00621

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone Hydrate

$$$$