Mrv2304 09152322092D          

 26 26  0  0  0  0            999 V2000
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   -4.9032    0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4906   -0.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7282    0.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227    0.3450    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    0.0430    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207    1.4720    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8499    0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -0.4799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    0.7576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   -0.4799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080    0.7576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224   -0.4799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762   -0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282   -0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3157   -1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5087   -1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353   -0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791   -0.0674    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT003270

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H16F3N5O.C2H4O2/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21;1-2(3)4/h3-6H,1-2,7-8H2,(H4,17,18,19,20);1H3,(H,3,4)

> <INCHI_KEY>
AGFDCTOLSXWRDZ-UHFFFAOYSA-N

> <FORMULA>
C15H20F3N5O3

> <MOLECULAR_WEIGHT>
375.352

> <EXACT_MASS>
375.151824013

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0062359568047032

> <JCHEM_AVERAGE_POLARIZABILITY>
29.309146887625324

> <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; acetic acid

> <JCHEM_LOGP>
3.102557632666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.169280915968617

> <JCHEM_POLAR_SURFACE_AREA>
84.23

> <JCHEM_REFRACTIVITY>
93.58699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N'-(pyrrolidine-1-carboximidoyl)-N-[4-(trifluoromethoxy)phenyl]guanidine; acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003270

> <NAME>
Lixumistat acetate

> <DRUG_DRUGBANK_ID>
DB17121

> <DRUG_NAME>
IM-156 free base

> <CAS_NUMBER>
1422365-94-3

> <UNII>
8MS59W493C

$$$$