Mrv1572004221606342D          

 18 18  0  0  0  0            999 V2000
    1.4625    0.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322   -0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -1.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -1.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789    0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -2.9716    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    2.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933    0.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789    1.5659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    1.5659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    0.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020263

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CC1(C)NC(=N)NC(=N)N1C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14ClN5.ClH/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8;/h3-6H,1-2H3,(H4,13,14,15,16);1H

> <INCHI_KEY>
MOUAPRKJJUXEIE-UHFFFAOYSA-N

> <FORMULA>
C11H15Cl2N5

> <MOLECULAR_WEIGHT>
288.18

> <EXACT_MASS>
287.0704509

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.367553145619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazinane-2,4-diimine hydrochloride

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
2.194821534

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.236879326666307

> <JCHEM_POLAR_SURFACE_AREA>
75.0

> <JCHEM_REFRACTIVITY>
89.42519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloguanil hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cycloguanil hydrochloride

> <CAS>
152-53-4

$$$$