Mrv1909 05011915472D          

 17 18  0  0  0  0            999 V2000
    0.6594   -1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695   -1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -2.8874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    2.8874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  4  3  2  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
 11  5  1  0  0  0  0
  6  5  1  0  0  0  0
 10  6  1  0  0  0  0
  6  9  1  0  0  0  0
 11 16  2  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 17  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14763

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14ClN5/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)

> <INCHI_KEY>
QMNFFXRFOJIOKZ-UHFFFAOYSA-N

> <FORMULA>
C11H14ClN5

> <MOLECULAR_WEIGHT>
251.715

> <EXACT_MASS>
251.09377318

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.514939020603542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.7011515446666665

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.130373674425474

> <JCHEM_PKA_STRONGEST_BASIC>
8.178226000634139

> <JCHEM_POLAR_SURFACE_AREA>
80.0

> <JCHEM_REFRACTIVITY>
68.8396

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloguanil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14763

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cycloguanil

> <SYNONYMS>
CGT; Chlorguanide triazine; Cycloguanilum; Cycloguanyl

> <SALTS>
Cycloguanil embonate

$$$$