Mrv0541 06091408592D          

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   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    6.1875    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
   -5.0012    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.7125    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
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   -2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.8875    0.0000 N   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
   -5.0012    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 12 10  1  0  0  0  0
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 16  6  2  0  0  0  0
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 28 12  1  0  0  0  0
 28 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043935

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(CC(=O)N1CCOCC1)CC1=C(Cl)C=CC=C1N=C(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24ClN3O3/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,23,27)

> <INCHI_KEY>
KSNNEUZOAFRTDS-UHFFFAOYSA-N

> <FORMULA>
C21H24ClN3O3

> <MOLECULAR_WEIGHT>
401.887

> <EXACT_MASS>
401.150619356

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.39813458025831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-chloro-2-({methyl[2-(morpholin-4-yl)-2-oxoethyl]amino}methyl)phenyl]benzenecarboximidic acid

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.954357702592874

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.838048353060415

> <JCHEM_PKA_STRONGEST_BASIC>
5.706426066996914

> <JCHEM_POLAR_SURFACE_AREA>
65.37

> <JCHEM_REFRACTIVITY>
112.46879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-chloro-2-({methyl[2-(morpholin-4-yl)-2-oxoethyl]amino}methyl)phenyl]benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fominoben

> <CAS>
18053-31-1

$$$$