Mrv1652306031608322D          

 34 36  0  0  0  0            999 V2000
    5.7158    0.8250    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
    3.5724    1.2375    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
    5.0013    1.2375    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
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
    0.7145   -0.4125    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
    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
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    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
   -0.7145    1.2375    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
    2.1434   -0.4125    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
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 16  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 16  3  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  4  0  0  0
 28 27  2  0  0  0  0
 29 21  1  0  0  0  0
 30 23  1  4  0  0  0
 30 29  2  0  0  0  0
 31 14  1  0  0  0  0
 31 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32 24  2  0  0  0  0
 33 25  1  0  0  0  0
 34 15  1  0  0  0  0
 34 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044748

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)OCCCN1C(O)=C(N=NC2=CC=C(C=C2)N=NC2=CC=CC=C2)C(C)=C(C#N)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26N6O3/c1-17(2)34-15-7-14-31-24(32)22(16-26)18(3)23(25(31)33)30-29-21-12-10-20(11-13-21)28-27-19-8-5-4-6-9-19/h4-6,8-13,17,33H,7,14-15H2,1-3H3

> <INCHI_KEY>
OQGRWUAQMXJPDP-UHFFFAOYSA-N

> <FORMULA>
C25H26N6O3

> <MOLECULAR_WEIGHT>
458.522

> <EXACT_MASS>
458.206638721

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
51.03919658933155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-4-methyl-2-oxo-5-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}-1-[3-(propan-2-yloxy)propyl]-1,2-dihydropyridine-3-carbonitrile

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
5.500556158333335

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.958354253024194

> <JCHEM_PKA_STRONGEST_BASIC>
1.9957629544769064

> <JCHEM_POLAR_SURFACE_AREA>
123.0

> <JCHEM_REFRACTIVITY>
145.16760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-1-(3-isopropoxypropyl)-4-methyl-2-oxo-5-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}pyridine-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-hydroxy-1-(3-isopropoxypropyl)-4-methyl-2-oxo-5-[4-(phenylazo)phenylazo]-1,2-dihydro-3-pyridinecarbonitrile

$$$$