Mrv1572004191603502D          

 19 20  0  0  0  0            999 V2000
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   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
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716    2.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   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
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647    2.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    3.6356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  2  0  0  0  0
 13 11  2  0  0  0  0
 14  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  4  1  0  0  0  0
 15 11  1  0  0  0  0
 16  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  2  0  0  0  0
 18  9  2  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013526

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(C)=NC(NC(=N)NCCC2=CN=CN2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N7/c1-8-5-9(2)18-12(17-8)19-11(13)15-4-3-10-6-14-7-16-10/h5-7H,3-4H2,1-2H3,(H,14,16)(H3,13,15,17,18,19)

> <INCHI_KEY>
OLRHRIKWSZWWQB-UHFFFAOYSA-N

> <FORMULA>
C12H17N7

> <MOLECULAR_WEIGHT>
259.317

> <EXACT_MASS>
259.154543575

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.41039370379413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]guanidine

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
-0.17117181433333362

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.49579654029315

> <JCHEM_PKA_STRONGEST_BASIC>
8.302546636028305

> <JCHEM_POLAR_SURFACE_AREA>
102.37

> <JCHEM_REFRACTIVITY>
85.07

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(3H-imidazol-4-yl)ethyl]guanidine

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-[6-Aminohexyl(methyl)amino]hexylazanium;6-hydroxy-6-oxohexanoate

> <CAS>
659733-29-6

> <SYNONYMS>
Hydrocarbons, C.gtoreq.5, C5-6-rich

$$$$