Mrv1572004221605502D          

 31 34  0  0  0  0            999 V2000
    6.4302   -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
    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
   -0.7145   -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
    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
    0.0000   -1.6500    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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    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
    2.1434   -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
    1.4289   -0.0000    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
    2.8579   -2.4750    0.0000 C   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
    1.4289    0.8250    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
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
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 21 15  1  0  0  0  0
 22 10  2  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 21  1  0  0  0  0
 25 18  1  0  0  0  0
 26 15  3  0  0  0  0
 27 16  1  0  0  0  0
 27 23  1  0  0  0  0
 28 22  1  0  0  0  0
 28 24  2  0  0  0  0
 29 24  1  4  0  0  0
 29 25  2  0  0  0  0
 30 25  1  0  0  0  0
 31  1  1  0  0  0  0
 31 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019525

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(C=C1)C(O)=NC1=NC2=CC=CC=C2C(NCC2=CC=CC=C2)=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C25H20N4O2/c1-31-19-13-11-18(12-14-19)25(30)29-24-21(15-26)23(20-9-5-6-10-22(20)28-24)27-16-17-7-3-2-4-8-17/h2-14H,16H2,1H3,(H2,27,28,29,30)

> <INCHI_KEY>
FFHQNQNMELQOEF-UHFFFAOYSA-N

> <FORMULA>
C25H20N4O2

> <MOLECULAR_WEIGHT>
408.461

> <EXACT_MASS>
408.1586259

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
45.0889874050049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzene-1-carboximidic acid

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
5.440375644666667

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.308807060273124

> <JCHEM_PKA_STRONGEST_BASIC>
0.6841836757355989

> <JCHEM_POLAR_SURFACE_AREA>
90.53

> <JCHEM_REFRACTIVITY>
123.5726

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
SSR161421

> <CAS>
NOCAS_47374

> <SYNONYMS>
N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide

$$$$