Mrv1652306031607412D          

 26 28  0  0  0  0            999 V2000
   -1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -0.4732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.4661    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390    2.3690    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9731    0.6892    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  4  0  0  0
 20 13  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23  8  1  0  0  0  0
 24 14  2  0  0  0  0
 25 23  2  0  0  0  0
 26 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044100

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=CC(Cl)=C(N2NC(CC2=O)=NC2=C(Cl)C=CC(=C2)N(=O)=O)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H8Cl4N4O3/c16-7-3-10(18)15(11(19)4-7)22-14(24)6-13(21-22)20-12-5-8(23(25)26)1-2-9(12)17/h1-5H,6H2,(H,20,21)

> <INCHI_KEY>
KONNKNHQEUEYPZ-UHFFFAOYSA-N

> <FORMULA>
C15H8Cl4N4O3

> <MOLECULAR_WEIGHT>
434.05

> <EXACT_MASS>
431.9350509

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
37.983209620373955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-chloro-5-nitrophenyl)imino]-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
4.917392440666667

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.958332696053326

> <JCHEM_PKA_STRONGEST_BASIC>
2.4806669623116053

> <JCHEM_POLAR_SURFACE_AREA>
90.52000000000001

> <JCHEM_REFRACTIVITY>
111.61089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2-chloro-5-nitrophenyl)imino]-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-((2-Chloro-5-nitrophenyl)amino)-1-(2,4,6-trichlorophenyl)-1H-pyrazol-5(4H)-one

> <CAS>
30707-68-7

$$$$