Mrv1572004251605322D          

 25 26  0  0  0  0            999 V2000
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
   -0.0000   -0.0000    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
    1.4289    0.8250    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 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    3.7125    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    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 18  1  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
 23 19  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008978

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)C(=O)NC1=CC=C(CC2=CC=C(NC(=O)N(C)C)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N4O2/c1-22(2)18(24)20-16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)21-19(25)23(3)4/h5-12H,13H2,1-4H3,(H,20,24)(H,21,25)

> <INCHI_KEY>
MOAPNXVHLARBNQ-UHFFFAOYSA-N

> <FORMULA>
C19H24N4O2

> <MOLECULAR_WEIGHT>
340.427

> <EXACT_MASS>
340.189926029

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.375163560352206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-({4-[(dimethylcarbamoyl)amino]phenyl}methyl)phenyl]-3,3-dimethylurea

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.7680737730000002

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.985130754198632

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.38276948207713

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8270594027268654

> <JCHEM_POLAR_SURFACE_AREA>
64.68

> <JCHEM_REFRACTIVITY>
102.46139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-({4-[(dimethylcarbamoyl)amino]phenyl}methyl)phenyl]-3,3-dimethylurea

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-(4-Nitrophenyl)-3,5-diphenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one

> <CAS>
10097-09-3

$$$$