Mrv1909 11162223202D          

 22 23  0  0  0  0            999 V2000
   -5.0013    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    2.5855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    4.0145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
  6 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17121

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)OC1=CC=C(NC(=N)NC(=N)N2CCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20)

> <INCHI_KEY>
NGFUHJWVBKTNOE-UHFFFAOYSA-N

> <FORMULA>
C13H16F3N5O

> <MOLECULAR_WEIGHT>
315.3

> <EXACT_MASS>
315.130694644

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9177342334046432

> <JCHEM_AVERAGE_POLARIZABILITY>
29.460599226948858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-(pyrrolidine-1-carboximidoyl)-N-[4-(trifluoromethoxy)phenyl]guanidine

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
3.102557632666666

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.16928085593577

> <JCHEM_POLAR_SURFACE_AREA>
84.23

> <JCHEM_REFRACTIVITY>
93.58699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-cyclopropyl-N-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}carbamimidic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17121

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
IM-156 free base

> <SYNONYMS>
1-pyrrolidinecarboximidamide, n-(imino((4-(trifluoromethoxy)phenyl)amino)methyl)-; Hl-156a free base; Hl156a free base; Im156 free base; N-(imino((4-(trifluoromethoxy)phenyl)amino)methyl)-1-pyrrolidinecarboximidamide

> <SALTS>
IM-156

$$$$