G44
  Mrv0541 02241213402D          

 26 28  0  0  0  0            999 V2000
   -3.3082    2.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082    1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0227    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0227    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082    0.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793    0.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793   -0.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503    1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641    1.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786    0.1502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786   -0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931   -1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931   -1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076   -2.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220   -1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220   -1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076   -0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -2.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510   -1.9123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -3.1498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503    0.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  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  1  0  0  0  0
 14 26  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07809

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC(=C1)C(=O)C1=CC=NC(NCC2=CC=C(C=C2)C(N)=N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N4O/c1-14-3-2-4-17(11-14)20(26)18-9-10-24-19(12-18)25-13-15-5-7-16(8-6-15)21(22)23/h2-12H,13H2,1H3,(H3,22,23)(H,24,25)

> <INCHI_KEY>
MBJYEMUMDMGQQC-UHFFFAOYSA-N

> <FORMULA>
C21H20N4O

> <MOLECULAR_WEIGHT>
344.4097

> <EXACT_MASS>
344.163711282

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0040094050531116

> <JCHEM_AVERAGE_POLARIZABILITY>
36.75483290021316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({[4-(3-methylbenzoyl)pyridin-2-yl]amino}methyl)benzene-1-carboximidamide

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.440525064666667

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.324459081849064

> <JCHEM_PKA_STRONGEST_BASIC>
11.48419425391816

> <JCHEM_POLAR_SURFACE_AREA>
91.86000000000001

> <JCHEM_REFRACTIVITY>
116.3102

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07809

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE

$$$$