Mrv0541 05061306292D          

 24 25  0  0  0  0            999 V2000
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
 13  1  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  2  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19  9  2  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
 20 17  1  0  0  0  0
 21 12  1  0  0  0  0
 21 18  1  0  0  0  0
 22 17  2  0  0  0  0
 23 18  2  0  0  0  0
 24  2  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006472

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(CNC(=O)C(=O)NCCC2=CC=CC=N2)C=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N3O3/c1-13-6-7-14(16(11-13)24-2)12-21-18(23)17(22)20-10-8-15-5-3-4-9-19-15/h3-7,9,11H,8,10,12H2,1-2H3,(H,20,22)(H,21,23)

> <INCHI_KEY>
DWXUCYSOIKPLJM-UHFFFAOYSA-N

> <FORMULA>
C18H21N3O3

> <MOLECULAR_WEIGHT>
327.3776

> <EXACT_MASS>
327.158291553

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.83200484503161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2-methoxy-4-methylphenyl)methyl]-N'-[2-(pyridin-2-yl)ethyl]ethanediamide

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.4752238926666663

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.45997126662346

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.223174804608101

> <JCHEM_PKA_STRONGEST_BASIC>
4.545168925803865

> <JCHEM_POLAR_SURFACE_AREA>
80.32000000000001

> <JCHEM_REFRACTIVITY>
90.62629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2-methoxy-4-methylphenyl)methyl]-N'-[2-(pyridin-2-yl)ethyl]ethanediamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
N1-(2-METHOXY-4-METHYLBENZYL)-N2-(2-(PYRIDIN-2-YL) ETHYL)OXALAMIDE

> <CAS>
745047-97-6

$$$$