Mrv1572004201615522D          

 29 32  0  0  0  0            999 V2000
    4.2868    2.4750    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
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    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
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
    2.1434    2.0625    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
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 12  2  0  0  0  0
 18  8  2  0  0  0  0
 18 12  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 11  2  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25  2  1  0  0  0  0
 25 23  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 27 26  2  0  0  0  0
 28 21  1  0  0  0  0
 29 24  1  0  0  0  0
 29 28  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016127

> <DATABASE_NAME>
chemdb

> <SMILES>
CCNC1=C(\N=N\C2=CC=C(C=C2)\N=N\C2=CC=CC=C2)C2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H21N5/c1-2-25-23-17-12-18-8-6-7-11-22(18)24(23)29-28-21-15-13-20(14-16-21)27-26-19-9-4-3-5-10-19/h3-17,25H,2H2,1H3/b27-26+,29-28+

> <INCHI_KEY>
VKWNTWQXVLKCSG-ZDXBJJIESA-N

> <FORMULA>
C24H21N5

> <MOLECULAR_WEIGHT>
379.467

> <EXACT_MASS>
379.179695696

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
43.84571833691291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-ethyl-1-[(E)-2-{4-[(E)-2-phenyldiazen-1-yl]phenyl}diazen-1-yl]naphthalen-2-amine

> <ALOGPS_LOGP>
6.90

> <JCHEM_LOGP>
7.604096001333332

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.863964250562585

> <JCHEM_PKA_STRONGEST_BASIC>
1.5269955080503752

> <JCHEM_POLAR_SURFACE_AREA>
61.47

> <JCHEM_REFRACTIVITY>
126.08860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sudan red 7B

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sudan Red 7B

> <CAS>
6368-72-5

$$$$