Mrv1652306031608412D          

 31 32  0  0  0  0            999 V2000
   -2.2539    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.7618    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
    1.0461    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    9.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    8.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042    8.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    9.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506    8.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361    8.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    9.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   10.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    6.0474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    7.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    6.0474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    6.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230    8.2300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 16  4  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  2  0  0  0  0
 18  9  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 20  2  0  0  0  0
 23 14  3  0  0  0  0
 24 15  3  0  0  0  0
 25 16  2  0  0  0  0
 25 19  1  4  0  0  0
 26 20  1  0  0  0  0
 26 22  2  0  0  0  0
 27 18  1  0  0  0  0
 28 22  1  4  0  0  0
 28 27  2  0  0  0  0
 29 10  1  0  0  0  0
 29 11  1  0  0  0  0
 29 17  1  0  0  0  0
 30 12  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  1  0  0  0  0
 31 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044933

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCN(CCC)C1=CC(N=C(C)O)=C(C=C1)N=NC1=NC(C#N)=C(C#N)N1CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N8O/c1-5-10-29(11-6-2)17-8-9-18(19(13-17)25-16(4)31)27-28-22-26-20(14-23)21(15-24)30(22)12-7-3/h7-9,13H,3,5-6,10-12H2,1-2,4H3,(H,25,31)

> <INCHI_KEY>
ZUXCRXUHDFBZJG-UHFFFAOYSA-N

> <FORMULA>
C22H26N8O

> <MOLECULAR_WEIGHT>
418.505

> <EXACT_MASS>
418.222957489

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.55769521253488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-{2-[4,5-dicyano-1-(prop-2-en-1-yl)-1H-imidazol-2-yl]diazen-1-yl}-5-(dipropylamino)phenyl)ethanimidic acid

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
5.521246515749839

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.063748130733934

> <JCHEM_PKA_STRONGEST_BASIC>
3.6591553309023075

> <JCHEM_POLAR_SURFACE_AREA>
125.95

> <JCHEM_REFRACTIVITY>
126.4051

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{2-[4,5-dicyano-1-(prop-2-en-1-yl)imidazol-2-yl]diazen-1-yl}-5-(dipropylamino)phenyl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-(2-(1-allyl-4,5-dicyanoimidazol-2-ylazo)-5-(dipropylamino)phenyl)-acetamide

$$$$