Mrv1572004191601252D          

 22 22  0  0  0  0            999 V2000
    1.4289   -0.0000    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   -0.0000    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    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
    1.4289   -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
    2.1434   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 17  5  2  0  0  0  0
 17  7  1  0  0  0  0
 18  6  2  0  0  0  0
 18  8  1  0  0  0  0
 19  1  1  0  0  0  0
 19  3  1  0  0  0  0
 19  7  1  0  0  0  0
 20  2  1  0  0  0  0
 20  4  1  0  0  0  0
 20  8  1  0  0  0  0
  5 21  1  4  0  0  0
  6 22  1  4  0  0  0
M  END
> <DATABASE_ID>
CHEM004529

> <DATABASE_NAME>
chemdb

> <SMILES>
OC=NC(N1CCN(CC1)C(N=CO)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)

> <INCHI_KEY>
RROQIUMZODEXOR-UHFFFAOYSA-N

> <FORMULA>
C10H14Cl6N4O2

> <MOLECULAR_WEIGHT>
434.95

> <EXACT_MASS>
431.9247919

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
36.47620805776496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2,2,2-trichloro-1-(4-{2,2,2-trichloro-1-[(hydroxymethylidene)amino]ethyl}piperazin-1-yl)ethyl]carboximidic acid

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
3.42489366

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.1164382492160563

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.512067044101376

> <JCHEM_PKA_STRONGEST_BASIC>
-0.27587905813267877

> <JCHEM_POLAR_SURFACE_AREA>
71.66000000000001

> <JCHEM_REFRACTIVITY>
92.27199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triforine

> <JCHEM_VEBER_RULE>
0

> <NAME>
N,N'-(1,4-Piperazinediylbis(2,2,2-trichloroethylidene))

> <CAS>
26644-46-2

> <SYNONYMS>
n,n'-(piperazinediylbis(2,2,2-trichloroethylidene)) bis(formamide); Triforine

$$$$