Mrv1572004251606052D          

 26 27  0  0  0  0            999 V2000
   -2.1434   -2.8875    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   -3.7125    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
   -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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
    2.8579   -1.6500    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
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM009392

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)C1=CC(C=C(C(C)CC)C1=O)=NNC1=CC=C(C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N3O3/c1-5-13(3)18-11-16(12-19(20(18)24)14(4)6-2)22-21-15-7-9-17(10-8-15)23(25)26/h7-14,21H,5-6H2,1-4H3

> <INCHI_KEY>
NYEUYHYXILSRFC-UHFFFAOYSA-N

> <FORMULA>
C20H25N3O3

> <MOLECULAR_WEIGHT>
355.438

> <EXACT_MASS>
355.189591677

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.54024489174442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-bis(butan-2-yl)-4-[2-(4-nitrophenyl)hydrazin-1-ylidene]cyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
6.222376423333335

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.918576952926063

> <JCHEM_PKA_STRONGEST_BASIC>
4.81404684134504

> <JCHEM_POLAR_SURFACE_AREA>
87.28

> <JCHEM_REFRACTIVITY>
106.30659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(4-nitrophenyl)hydrazin-1-ylidene]-2,6-bis(sec-butyl)cyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-(4-Nitrophenylazo)-2,6-di-sec-butyl-phenol

> <CAS>
111850-24-9

$$$$