Mrv1572004221604252D          

 19 19  0  0  0  0            999 V2000
    0.7145   -1.2375    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
    0.7145    3.7125    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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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   -1.2375    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
   -0.7145   -0.4125    0.0000 N   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
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 14 10  1  4  0  0  0
 14 12  2  0  0  0  0
 15 11  1  4  0  0  0
 15 13  2  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16 12  1  0  0  0  0
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010635

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)C(O)=NC1=CC(N=C(O)N(C)C)=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N4O2/c1-9-6-7-10(14-12(18)16(2)3)8-11(9)15-13(19)17(4)5/h6-8H,1-5H3,(H,14,18)(H,15,19)

> <INCHI_KEY>
KDQTUCKOAOGTLT-UHFFFAOYSA-N

> <FORMULA>
C13H20N4O2

> <MOLECULAR_WEIGHT>
264.329

> <EXACT_MASS>
264.1586259

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.22444058563564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-{5-[N,N-dimethyl-(C-hydroxycarbonimidoyl)amino]-2-methylphenyl}-N,N-dimethylcarbamimidic acid

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.7186365824030807

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-1.6995350253495838

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.043799431483156

> <JCHEM_PKA_STRONGEST_BASIC>
15.301029995873336

> <JCHEM_POLAR_SURFACE_AREA>
71.66000000000001

> <JCHEM_REFRACTIVITY>
80.0716

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-{5-[N,N-dimethyl-(C-hydroxycarbonimidoyl)amino]-2-methylphenyl}-N,N-dimethylcarbamimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Urea, N,N''-(4-methyl-1,3-phenylene)bis[N',N'-dimethyl-

> <CAS>
17526-94-2

> <SYNONYMS>
1-{5-[(dimethylcarbamoyl)amino]-2-methylphenyl}-3,3-dimethylurea; 3,3'-(4-Methylbenzene-1,3-diyl)bis(1,1-dimethylurea); N,N''-(4-methyl-m-phenylene)bis[N',N'-dimethylurea]

$$$$