Mrv1652306031609272D          

 29 31  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    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
    3.5724   -3.7125    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
    1.4289    4.9500    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
    2.8579   -2.4750    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
    0.7145    1.2375    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 15  1  1  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  2  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  3  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  2  0  0  0  0
 21 14  1  0  0  0  0
 21 17  2  0  0  0  0
 24 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 19  1  0  0  0  0
 25 23  1  0  0  0  0
 26 20  1  4  0  0  0
 26 22  2  0  0  0  0
 27 21  1  4  0  0  0
 27 23  2  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045567

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC=C(NC(O)=NC2=CC(N=C(O)NC3=CC=C(C)C=C3)=C(C)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O2/c1-15-4-9-18(10-5-15)24-22(28)26-20-13-8-17(3)21(14-20)27-23(29)25-19-11-6-16(2)7-12-19/h4-14H,1-3H3,(H2,24,26,28)(H2,25,27,29)

> <INCHI_KEY>
ZPHINLJKDOIANS-UHFFFAOYSA-N

> <FORMULA>
C23H24N4O2

> <MOLECULAR_WEIGHT>
388.471

> <EXACT_MASS>
388.189926029

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.13265473566352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-{2-methyl-5-[N-(4-methylphenyl)-(C-hydroxycarbonimidoyl)amino]phenyl}-N-(4-methylphenyl)carbamimidic acid

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
5.0344641260328

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-3.8568114425341973

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.193692607358764

> <JCHEM_PKA_STRONGEST_BASIC>
15.301029995734881

> <JCHEM_POLAR_SURFACE_AREA>
89.24000000000001

> <JCHEM_REFRACTIVITY>
122.6814

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-{2-methyl-5-[N-(4-methylphenyl)-(C-hydroxycarbonimidoyl)amino]phenyl}-N-(4-methylphenyl)carbamimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,4-bis[N'-(4-methylphenyl)ureido]toluene

$$$$