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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:08:54 UTC

Update Date

2021-09-26 22:54:58 UTC

HMDB ID

HMDB0246109

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3',4'-Dichlorobenzamil

Description

3',4'-Dichlorobenzamil belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. Based on a literature review a significant number of articles have been published on 3',4'-Dichlorobenzamil. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3',4'-dichlorobenzamil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3',4'-Dichlorobenzamil is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0246109
     RDKit          3D
3',4'-Dichlorobenzamil
 36 37  0  0  0  0  0  0  0  0999 V2000
    1.0277   -1.2819   -0.7286 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -0.1027   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    1.2075   -1.2189 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    1.7418   -2.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    1.5839   -1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688    0.6106   -1.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2322    0.4455   -1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6797    1.2492   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2991    1.0149    0.1937 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    2.1907    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197    3.1835    1.4975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    2.3671   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739    0.0634   -0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541   -1.0505    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -2.1959    0.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -0.9083    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556    0.2594    0.7064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    0.4548    1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931    2.0318    1.0705 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250   -0.6275    1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5470   -0.4797    2.2601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009   -1.8398    1.7874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433   -2.0319    1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216   -3.3063    1.3538 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774   -1.7996    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468   -2.1345   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093    2.7997   -2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682    1.1662   -3.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954   -0.0436   -2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9153   -0.3031   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    3.1554    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    0.9826   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9508   -1.1719    2.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1088    0.3499    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138   -3.6218    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696   -3.9591    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 12  5  1  0
 23 16  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
 12 31  1  0
 13 32  1  0
 21 33  1  0
 21 34  1  0
 24 35  1  0
 24 36  1  0
M  END

  Mrv1652309112101092D          

 24 25  0  0  0  0            999 V2000
   -1.4289   -4.1250    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   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 15 22  1  0  0  0  0
  4 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246109

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(NC(=O)C1=C(N)N=C(N)C(Cl)=N1)=NCC1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12Cl3N7O/c14-6-2-1-5(3-7(6)15)4-20-13(19)23-12(24)8-10(17)22-11(18)9(16)21-8/h1-3H,4H2,(H4,17,18,22)(H3,19,20,23,24)

> <INCHI_KEY>
OSHKWEFWXCCNJR-UHFFFAOYSA-N

> <FORMULA>
C13H12Cl3N7O

> <MOLECULAR_WEIGHT>
388.64

> <EXACT_MASS>
387.0168911

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
35.84358673766846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-diamino-6-chloro-N-{N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl}pyrazine-2-carboxamide

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.660806075

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.80786138704331

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.412149562161058

> <JCHEM_PKA_STRONGEST_BASIC>
6.641745563968728

> <JCHEM_POLAR_SURFACE_AREA>
145.29999999999998

> <JCHEM_REFRACTIVITY>
95.88519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-diamino-6-chloro-N-{N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl}pyrazine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246109
     RDKit          3D
3',4'-Dichlorobenzamil
 36 37  0  0  0  0  0  0  0  0999 V2000
    1.0277   -1.2819   -0.7286 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -0.1027   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    1.2075   -1.2189 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    1.7418   -2.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    1.5839   -1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688    0.6106   -1.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2322    0.4455   -1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6797    1.2492   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2991    1.0149    0.1937 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    2.1907    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197    3.1835    1.4975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    2.3671   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739    0.0634   -0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541   -1.0505    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -2.1959    0.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -0.9083    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556    0.2594    0.7064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    0.4548    1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931    2.0318    1.0705 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250   -0.6275    1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5470   -0.4797    2.2601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009   -1.8398    1.7874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433   -2.0319    1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216   -3.3063    1.3538 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774   -1.7996    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468   -2.1345   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093    2.7997   -2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682    1.1662   -3.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954   -0.0436   -2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9153   -0.3031   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    3.1554    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    0.9826   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9508   -1.1719    2.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1088    0.3499    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138   -3.6218    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696   -3.9591    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 12  5  1  0
 23 16  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
 12 31  1  0
 13 32  1  0
 21 33  1  0
 21 34  1  0
 24 35  1  0
 24 36  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -5.335  -4.620   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0     -10.669  -0.000   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -8.002   1.540   0.000  0.00  0.00           N+0
HETATM   20 Cl   UNK     0      -9.336   3.850   0.000  0.00  0.00          Cl+0
HETATM   21  N   UNK     0     -12.003   2.310   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -9.336  -2.310   0.000  0.00  0.00           N+0
HETATM   23 Cl   UNK     0      -6.668 -10.010   0.000  0.00  0.00          Cl+0
HETATM   24 Cl   UNK     0      -4.001 -11.550   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18                                                            
CONECT   21   17                                                            
CONECT   22   15                                                            
CONECT   23    4                                                            
CONECT   24    3                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0246109
HETATM    1  N1  UNL     1       1.028  -1.282  -0.729  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.771  -0.103  -0.868  1.00  0.00           C  
HETATM    3  N2  UNL     1       0.785   1.208  -1.219  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.796   1.742  -2.011  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.123   1.584  -1.406  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.969   0.611  -1.934  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.232   0.446  -1.442  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.680   1.249  -0.397  1.00  0.00           C  
HETATM    9 CL1  UNL     1       7.299   1.015   0.194  1.00  0.00          CL  
HETATM   10  C7  UNL     1       4.854   2.191   0.125  1.00  0.00           C  
HETATM   11 CL2  UNL     1       5.320   3.183   1.497  1.00  0.00          CL  
HETATM   12  C8  UNL     1       3.552   2.367  -0.389  1.00  0.00           C  
HETATM   13  N3  UNL     1      -0.774   0.063  -0.283  1.00  0.00           N  
HETATM   14  C9  UNL     1      -1.354  -1.051   0.239  1.00  0.00           C  
HETATM   15  O1  UNL     1      -0.778  -2.196   0.308  1.00  0.00           O  
HETATM   16  C10 UNL     1      -2.735  -0.908   0.754  1.00  0.00           C  
HETATM   17  N4  UNL     1      -3.356   0.259   0.706  1.00  0.00           N  
HETATM   18  C11 UNL     1      -4.599   0.455   1.180  1.00  0.00           C  
HETATM   19 CL3  UNL     1      -5.393   2.032   1.070  1.00  0.00          CL  
HETATM   20  C12 UNL     1      -5.225  -0.627   1.729  1.00  0.00           C  
HETATM   21  N5  UNL     1      -6.547  -0.480   2.260  1.00  0.00           N  
HETATM   22  N6  UNL     1      -4.601  -1.840   1.787  1.00  0.00           N  
HETATM   23  C13 UNL     1      -3.343  -2.032   1.308  1.00  0.00           C  
HETATM   24  N7  UNL     1      -2.722  -3.306   1.354  1.00  0.00           N  
HETATM   25  H1  UNL     1       1.477  -1.800   0.140  1.00  0.00           H  
HETATM   26  H2  UNL     1       0.847  -2.135  -1.448  1.00  0.00           H  
HETATM   27  H3  UNL     1       1.609   2.800  -2.326  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.768   1.166  -3.009  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.595  -0.044  -2.733  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.915  -0.303  -1.851  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.925   3.155   0.065  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.075   0.983  -0.412  1.00  0.00           H  
HETATM   33  H9  UNL     1      -6.951  -1.172   2.928  1.00  0.00           H  
HETATM   34  H10 UNL     1      -7.109   0.350   1.940  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.114  -3.622   2.149  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.870  -3.959   0.575  1.00  0.00           H  
CONECT    1    2   25   26
CONECT    2    3    3   13
CONECT    3    4
CONECT    4    5   27   28
CONECT    5    6    6   12
CONECT    6    7   29
CONECT    7    8    8   30
CONECT    8    9   10
CONECT   10   11   12   12
CONECT   12   31
CONECT   13   14   32
CONECT   14   15   15   16
CONECT   16   17   17   23
CONECT   17   18
CONECT   18   19   20   20
CONECT   20   21   22
CONECT   21   33   34
CONECT   22   23   23
CONECT   23   24
CONECT   24   35   36
END

HMDB0246109
     RDKit          3D
3',4'-Dichlorobenzamil
 36 37  0  0  0  0  0  0  0  0999 V2000
    1.0277   -1.2819   -0.7286 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -0.1027   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    1.2075   -1.2189 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    1.7418   -2.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    1.5839   -1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688    0.6106   -1.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2322    0.4455   -1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6797    1.2492   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2991    1.0149    0.1937 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    2.1907    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197    3.1835    1.4975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    2.3671   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739    0.0634   -0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541   -1.0505    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -2.1959    0.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -0.9083    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556    0.2594    0.7064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    0.4548    1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931    2.0318    1.0705 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250   -0.6275    1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5470   -0.4797    2.2601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009   -1.8398    1.7874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433   -2.0319    1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216   -3.3063    1.3538 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774   -1.7996    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468   -2.1345   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093    2.7997   -2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682    1.1662   -3.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954   -0.0436   -2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9153   -0.3031   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    3.1554    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    0.9826   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9508   -1.1719    2.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1088    0.3499    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138   -3.6218    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696   -3.9591    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 12  5  1  0
 23 16  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
 12 31  1  0
 13 32  1  0
 21 33  1  0
 21 34  1  0
 24 35  1  0
 24 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dichlorobenzamil	HMDB

Chemical Formula

C₁₃H₁₂Cl₃N₇O

Average Molecular Weight

388.64

Monoisotopic Molecular Weight

387.0168911

IUPAC Name

3,5-diamino-6-chloro-N-{N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl}pyrazine-2-carboxamide

Traditional Name

3,5-diamino-6-chloro-N-{N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl}pyrazine-2-carboxamide

CAS Registry Number

Not Available

SMILES

NC(NC(=O)C1=C(N)N=C(N)C(Cl)=N1)=NCC1=CC(Cl)=C(Cl)C=C1

InChI Identifier

InChI=1S/C13H12Cl3N7O/c14-6-2-1-5(3-7(6)15)4-20-13(19)23-12(24)8-10(17)22-11(18)9(16)21-8/h1-3H,4H2,(H4,17,18,22)(H3,19,20,23,24)

InChI Key

OSHKWEFWXCCNJR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

1,2-dichlorobenzene
Aminopyrazine
Aryl chloride
Aryl halide
Pyrazine
Imidolactam
Heteroaromatic compound
Azacycle
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Imine
Hydrocarbon derivative
Amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.58	ALOGPS
logP	2.66	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.41	ChemAxon
pKa (Strongest Basic)	6.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	145.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	95.89 m³·mol⁻¹	ChemAxon
Polarizability	35.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.918	30932474
DeepCCS	[M-H]-	183.56	30932474
DeepCCS	[M-2H]-	217.707	30932474
DeepCCS	[M+Na]+	192.934	30932474
AllCCS	[M+H]+	181.6	32859911
AllCCS	[M+H-H2O]+	178.8	32859911
AllCCS	[M+NH4]+	184.1	32859911
AllCCS	[M+Na]+	184.8	32859911
AllCCS	[M-H]-	179.0	32859911
AllCCS	[M+Na-2H]-	179.1	32859911
AllCCS	[M+HCOO]-	179.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3',4'-Dichlorobenzamil	NC(NC(=O)C1=C(N)N=C(N)C(Cl)=N1)=NCC1=CC(Cl)=C(Cl)C=C1	4510.2	Standard polar	33892256
3',4'-Dichlorobenzamil	NC(NC(=O)C1=C(N)N=C(N)C(Cl)=N1)=NCC1=CC(Cl)=C(Cl)C=C1	3398.6	Standard non polar	33892256
3',4'-Dichlorobenzamil	NC(NC(=O)C1=C(N)N=C(N)C(Cl)=N1)=NCC1=CC(Cl)=C(Cl)C=C1	3601.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3',4'-Dichlorobenzamil,1TMS,isomer #1	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N	3385.3	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,1TMS,isomer #1	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N	3147.7	Standard non polar	33892256
3',4'-Dichlorobenzamil,1TMS,isomer #1	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N	6126.4	Standard polar	33892256
3',4'-Dichlorobenzamil,1TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C(Cl)N=C1C(=O)NC(N)=NCC1=CC=C(Cl)C(Cl)=C1	3420.8	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,1TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C(Cl)N=C1C(=O)NC(N)=NCC1=CC=C(Cl)C(Cl)=C1	3200.1	Standard non polar	33892256
3',4'-Dichlorobenzamil,1TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C(Cl)N=C1C(=O)NC(N)=NCC1=CC=C(Cl)C(Cl)=C1	6242.8	Standard polar	33892256
3',4'-Dichlorobenzamil,1TMS,isomer #3	C[Si](C)(C)NC1=NC(N)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl	3443.8	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,1TMS,isomer #3	C[Si](C)(C)NC1=NC(N)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl	3175.2	Standard non polar	33892256
3',4'-Dichlorobenzamil,1TMS,isomer #3	C[Si](C)(C)NC1=NC(N)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl	6266.8	Standard polar	33892256
3',4'-Dichlorobenzamil,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N)N=C1N)C(N)=NCC1=CC=C(Cl)C(Cl)=C1	3343.9	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N)N=C1N)C(N)=NCC1=CC=C(Cl)C(Cl)=C1	3171.4	Standard non polar	33892256
3',4'-Dichlorobenzamil,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N)N=C1N)C(N)=NCC1=CC=C(Cl)C(Cl)=C1	6306.0	Standard polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #1	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N[Si](C)(C)C)N=C1N	3438.3	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #1	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N[Si](C)(C)C)N=C1N	3093.5	Standard non polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #1	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N[Si](C)(C)C)N=C1N	5662.5	Standard polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #2	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N[Si](C)(C)C	3424.9	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #2	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N[Si](C)(C)C	3113.9	Standard non polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #2	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N[Si](C)(C)C	5668.6	Standard polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #3	C[Si](C)(C)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N)[Si](C)(C)C	3342.0	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #3	C[Si](C)(C)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N)[Si](C)(C)C	3163.4	Standard non polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #3	C[Si](C)(C)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N)[Si](C)(C)C	5833.9	Standard polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #4	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N)N=C1N)[Si](C)(C)C	3355.5	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #4	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N)N=C1N)[Si](C)(C)C	3034.6	Standard non polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #4	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N)N=C1N)[Si](C)(C)C	5707.0	Standard polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #5	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl	3463.0	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #5	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl	3153.3	Standard non polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #5	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl	5849.4	Standard polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #6	C[Si](C)(C)N(C1=NC(N)=C(Cl)N=C1C(=O)NC(N)=NCC1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C	3337.0	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #6	C[Si](C)(C)N(C1=NC(N)=C(Cl)N=C1C(=O)NC(N)=NCC1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C	3235.9	Standard non polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #6	C[Si](C)(C)N(C1=NC(N)=C(Cl)N=C1C(=O)NC(N)=NCC1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C	6042.9	Standard polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #7	C[Si](C)(C)NC1=NC(N)=C(Cl)N=C1C(=O)N(C(N)=NCC1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C	3383.6	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #7	C[Si](C)(C)NC1=NC(N)=C(Cl)N=C1C(=O)N(C(N)=NCC1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C	3101.1	Standard non polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #7	C[Si](C)(C)NC1=NC(N)=C(Cl)N=C1C(=O)N(C(N)=NCC1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C	5897.4	Standard polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #8	C[Si](C)(C)N(C1=NC(N)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl)[Si](C)(C)C	3358.7	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #8	C[Si](C)(C)N(C1=NC(N)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl)[Si](C)(C)C	3241.1	Standard non polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #8	C[Si](C)(C)N(C1=NC(N)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl)[Si](C)(C)C	6034.1	Standard polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #9	C[Si](C)(C)NC1=NC(N)=C(C(=O)N(C(N)=NCC2=CC=C(Cl)C(Cl)=C2)[Si](C)(C)C)N=C1Cl	3387.3	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #9	C[Si](C)(C)NC1=NC(N)=C(C(=O)N(C(N)=NCC2=CC=C(Cl)C(Cl)=C2)[Si](C)(C)C)N=C1Cl	3106.1	Standard non polar	33892256
3',4'-Dichlorobenzamil,2TMS,isomer #9	C[Si](C)(C)NC1=NC(N)=C(C(=O)N(C(N)=NCC2=CC=C(Cl)C(Cl)=C2)[Si](C)(C)C)N=C1Cl	5908.5	Standard polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #1	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N[Si](C)(C)C)N=C1N[Si](C)(C)C	3494.2	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #1	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N[Si](C)(C)C)N=C1N[Si](C)(C)C	3077.0	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #1	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N[Si](C)(C)C)N=C1N[Si](C)(C)C	5178.6	Standard polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #10	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl	3421.3	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #10	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl	3219.9	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #10	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl	5507.6	Standard polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #11	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C(C(=O)N(C(N)=NCC2=CC=C(Cl)C(Cl)=C2)[Si](C)(C)C)N=C1Cl	3454.8	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #11	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C(C(=O)N(C(N)=NCC2=CC=C(Cl)C(Cl)=C2)[Si](C)(C)C)N=C1Cl	3079.8	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #11	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C(C(=O)N(C(N)=NCC2=CC=C(Cl)C(Cl)=C2)[Si](C)(C)C)N=C1Cl	5406.0	Standard polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #12	C[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C)[Si](C)(C)C)C(N)=NCC1=CC=C(Cl)C(Cl)=C1	3331.8	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #12	C[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C)[Si](C)(C)C)C(N)=NCC1=CC=C(Cl)C(Cl)=C1	3143.7	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #12	C[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C)[Si](C)(C)C)C(N)=NCC1=CC=C(Cl)C(Cl)=C1	5693.8	Standard polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #13	C[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N)C(N)=NCC1=CC=C(Cl)C(Cl)=C1	3345.1	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #13	C[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N)C(N)=NCC1=CC=C(Cl)C(Cl)=C1	3198.3	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #13	C[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N)C(N)=NCC1=CC=C(Cl)C(Cl)=C1	5670.6	Standard polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C(C(=O)NC(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	3397.8	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C(C(=O)NC(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	3111.0	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C(C(=O)NC(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	5292.1	Standard polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #3	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N[Si](C)(C)C)N=C1N)[Si](C)(C)C	3408.0	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #3	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N[Si](C)(C)C)N=C1N)[Si](C)(C)C	3016.4	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #3	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N[Si](C)(C)C)N=C1N)[Si](C)(C)C	5222.4	Standard polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #4	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N	3403.1	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #4	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N	3151.7	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #4	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N	5304.2	Standard polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #5	C[Si](C)(C)NC1=NC(N)=C(Cl)N=C1C(=O)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	3397.3	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #5	C[Si](C)(C)NC1=NC(N)=C(Cl)N=C1C(=O)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	3111.0	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #5	C[Si](C)(C)NC1=NC(N)=C(Cl)N=C1C(=O)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	5304.2	Standard polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #6	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N)N=C1N[Si](C)(C)C)[Si](C)(C)C	3412.8	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #6	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N)N=C1N[Si](C)(C)C)[Si](C)(C)C	3013.2	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #6	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N)N=C1N[Si](C)(C)C)[Si](C)(C)C	5236.0	Standard polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #7	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C)[Si](C)(C)C	3397.6	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #7	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C)[Si](C)(C)C	3137.3	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #7	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C)[Si](C)(C)C	5344.1	Standard polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #8	C[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N)N=C1N)C(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	3288.5	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #8	C[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N)N=C1N)C(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	3096.6	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #8	C[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N)N=C1N)C(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	5382.0	Standard polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #9	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)N=C1C(=O)NC(N)=NCC1=CC=C(Cl)C(Cl)=C1	3410.9	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #9	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)N=C1C(=O)NC(N)=NCC1=CC=C(Cl)C(Cl)=C1	3232.9	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TMS,isomer #9	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)N=C1C(=O)NC(N)=NCC1=CC=C(Cl)C(Cl)=C1	5482.9	Standard polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C(C(=O)NC(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	3488.9	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C(C(=O)NC(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	3093.4	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C(C(=O)NC(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	4812.1	Standard polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #10	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3373.6	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #10	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3072.9	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #10	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4967.8	Standard polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #11	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl)[Si](C)(C)C	3416.5	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #11	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl)[Si](C)(C)C	3317.0	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #11	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl)[Si](C)(C)C	5177.3	Standard polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #12	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)N=C1C(=O)N(C(N)=NCC1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C	3428.2	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #12	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)N=C1C(=O)N(C(N)=NCC1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C	3197.1	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #12	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)N=C1C(=O)N(C(N)=NCC1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C	5078.1	Standard polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #13	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)N(C(N)=NCC2=CC=C(Cl)C(Cl)=C2)[Si](C)(C)C)N=C1Cl	3428.2	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #13	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)N(C(N)=NCC2=CC=C(Cl)C(Cl)=C2)[Si](C)(C)C)N=C1Cl	3165.9	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #13	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)N(C(N)=NCC2=CC=C(Cl)C(Cl)=C2)[Si](C)(C)C)N=C1Cl	5109.0	Standard polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #2	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N[Si](C)(C)C)N=C1N[Si](C)(C)C)[Si](C)(C)C	3486.7	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #2	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N[Si](C)(C)C)N=C1N[Si](C)(C)C)[Si](C)(C)C	3019.9	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #2	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N[Si](C)(C)C)N=C1N[Si](C)(C)C)[Si](C)(C)C	4676.9	Standard polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #3	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N[Si](C)(C)C	3478.6	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #3	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N[Si](C)(C)C	3167.0	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #3	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N[Si](C)(C)C	4746.9	Standard polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #4	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C	3494.7	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #4	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C	3156.0	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #4	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C	4777.9	Standard polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #5	C[Si](C)(C)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N)[Si](C)(C)C	3408.2	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #5	C[Si](C)(C)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N)[Si](C)(C)C	3203.6	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #5	C[Si](C)(C)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N)[Si](C)(C)C	4993.0	Standard polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #6	C[Si](C)(C)NC1=NC(N)=C(C(=O)N(C(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=C1Cl	3393.7	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #6	C[Si](C)(C)NC1=NC(N)=C(C(=O)N(C(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=C1Cl	3102.2	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #6	C[Si](C)(C)NC1=NC(N)=C(C(=O)N(C(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=C1Cl	4880.9	Standard polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #7	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N)[Si](C)(C)C	3375.5	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #7	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N)[Si](C)(C)C	3119.8	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #7	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N)[Si](C)(C)C	4920.6	Standard polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #8	C[Si](C)(C)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3408.2	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #8	C[Si](C)(C)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3163.1	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #8	C[Si](C)(C)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5035.2	Standard polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #9	C[Si](C)(C)NC1=NC(N)=C(Cl)N=C1C(=O)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3382.3	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #9	C[Si](C)(C)NC1=NC(N)=C(Cl)N=C1C(=O)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3090.6	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TMS,isomer #9	C[Si](C)(C)NC1=NC(N)=C(Cl)N=C1C(=O)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4893.2	Standard polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)N=C1C(=O)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	3487.2	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)N=C1C(=O)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	3220.0	Standard non polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)N=C1C(=O)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	4450.3	Standard polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)NC(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	3507.7	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)NC(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	3192.5	Standard non polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)NC(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C)[Si](C)(C)C)N=C1Cl	4477.0	Standard polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #3	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C(C(=O)N(C(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=C1Cl	3480.7	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #3	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C(C(=O)N(C(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=C1Cl	3125.1	Standard non polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #3	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C(C(=O)N(C(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=C1Cl	4323.1	Standard polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #4	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N[Si](C)(C)C)[Si](C)(C)C	3467.6	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #4	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N[Si](C)(C)C)[Si](C)(C)C	3153.3	Standard non polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #4	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N[Si](C)(C)C)[Si](C)(C)C	4292.0	Standard polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #5	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3464.9	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #5	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3123.2	Standard non polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #5	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4324.2	Standard polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #6	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C	3503.1	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #6	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C	3263.8	Standard non polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #6	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C	4410.2	Standard polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #7	C[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N)C(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	3419.9	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #7	C[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N)C(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	3228.4	Standard non polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #7	C[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N)C(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	4629.5	Standard polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #8	C[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C)[Si](C)(C)C)C(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	3418.9	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #8	C[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C)[Si](C)(C)C)C(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	3181.7	Standard non polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #8	C[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C)[Si](C)(C)C)C(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	4668.8	Standard polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #9	C[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C)C(N)=NCC1=CC=C(Cl)C(Cl)=C1	3466.7	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #9	C[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C)C(N)=NCC1=CC=C(Cl)C(Cl)=C1	3284.2	Standard non polar	33892256
3',4'-Dichlorobenzamil,5TMS,isomer #9	C[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C)C(N)=NCC1=CC=C(Cl)C(Cl)=C1	4827.9	Standard polar	33892256
3',4'-Dichlorobenzamil,6TMS,isomer #1	C[Si](C)(C)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3594.5	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,6TMS,isomer #1	C[Si](C)(C)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3315.5	Standard non polar	33892256
3',4'-Dichlorobenzamil,6TMS,isomer #1	C[Si](C)(C)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4173.8	Standard polar	33892256
3',4'-Dichlorobenzamil,6TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)N=C1C(=O)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3514.2	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,6TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)N=C1C(=O)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3264.9	Standard non polar	33892256
3',4'-Dichlorobenzamil,6TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)N=C1C(=O)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3991.9	Standard polar	33892256
3',4'-Dichlorobenzamil,6TMS,isomer #3	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)N(C(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=C1Cl	3520.2	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,6TMS,isomer #3	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)N(C(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=C1Cl	3238.7	Standard non polar	33892256
3',4'-Dichlorobenzamil,6TMS,isomer #3	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C(=O)N(C(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=C1Cl	4021.1	Standard polar	33892256
3',4'-Dichlorobenzamil,6TMS,isomer #4	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3524.6	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,6TMS,isomer #4	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3254.1	Standard non polar	33892256
3',4'-Dichlorobenzamil,6TMS,isomer #4	C[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4007.9	Standard polar	33892256
3',4'-Dichlorobenzamil,7TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C)C(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	3626.3	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,7TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C)C(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	3368.6	Standard non polar	33892256
3',4'-Dichlorobenzamil,7TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)N=C1N([Si](C)(C)C)[Si](C)(C)C)C(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	3759.3	Standard polar	33892256
3',4'-Dichlorobenzamil,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N	3587.8	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N	3320.6	Standard non polar	33892256
3',4'-Dichlorobenzamil,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N	5913.3	Standard polar	33892256
3',4'-Dichlorobenzamil,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(Cl)N=C1C(=O)NC(N)=NCC1=CC=C(Cl)C(Cl)=C1	3656.3	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(Cl)N=C1C(=O)NC(N)=NCC1=CC=C(Cl)C(Cl)=C1	3402.0	Standard non polar	33892256
3',4'-Dichlorobenzamil,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(Cl)N=C1C(=O)NC(N)=NCC1=CC=C(Cl)C(Cl)=C1	6154.2	Standard polar	33892256
3',4'-Dichlorobenzamil,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl	3651.6	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl	3376.1	Standard non polar	33892256
3',4'-Dichlorobenzamil,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl	6174.5	Standard polar	33892256
3',4'-Dichlorobenzamil,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N)N=C1N)C(N)=NCC1=CC=C(Cl)C(Cl)=C1	3565.1	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N)N=C1N)C(N)=NCC1=CC=C(Cl)C(Cl)=C1	3357.7	Standard non polar	33892256
3',4'-Dichlorobenzamil,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N)N=C1N)C(N)=NCC1=CC=C(Cl)C(Cl)=C1	6139.3	Standard polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N[Si](C)(C)C(C)(C)C)N=C1N	3870.0	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N[Si](C)(C)C(C)(C)C)N=C1N	3443.1	Standard non polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N[Si](C)(C)C(C)(C)C)N=C1N	5376.5	Standard polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N[Si](C)(C)C(C)(C)C	3849.7	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N[Si](C)(C)C(C)(C)C	3460.0	Standard non polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N[Si](C)(C)C(C)(C)C	5379.2	Standard polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N)[Si](C)(C)C(C)(C)C	3742.1	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N)[Si](C)(C)C(C)(C)C	3510.5	Standard non polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N)[Si](C)(C)C(C)(C)C	5537.4	Standard polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N)N=C1N)[Si](C)(C)C(C)(C)C	3726.8	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N)N=C1N)[Si](C)(C)C(C)(C)C	3391.7	Standard non polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N)N=C1N)[Si](C)(C)C(C)(C)C	5448.5	Standard polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl	3891.0	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl	3547.3	Standard non polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl	5663.0	Standard polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C(Cl)N=C1C(=O)NC(N)=NCC1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C	3738.4	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C(Cl)N=C1C(=O)NC(N)=NCC1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C	3589.8	Standard non polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C(Cl)N=C1C(=O)NC(N)=NCC1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C	5860.8	Standard polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(Cl)N=C1C(=O)N(C(N)=NCC1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C	3770.7	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(Cl)N=C1C(=O)N(C(N)=NCC1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C	3489.5	Standard non polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(Cl)N=C1C(=O)N(C(N)=NCC1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C	5722.1	Standard polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl)[Si](C)(C)C(C)(C)C	3744.7	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl)[Si](C)(C)C(C)(C)C	3588.4	Standard non polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl)[Si](C)(C)C(C)(C)C	5849.0	Standard polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(C(=O)N(C(N)=NCC2=CC=C(Cl)C(Cl)=C2)[Si](C)(C)C(C)(C)C)N=C1Cl	3801.3	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(C(=O)N(C(N)=NCC2=CC=C(Cl)C(Cl)=C2)[Si](C)(C)C(C)(C)C)N=C1Cl	3491.1	Standard non polar	33892256
3',4'-Dichlorobenzamil,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(C(=O)N(C(N)=NCC2=CC=C(Cl)C(Cl)=C2)[Si](C)(C)C(C)(C)C)N=C1Cl	5736.1	Standard polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N[Si](C)(C)C(C)(C)C)N=C1N[Si](C)(C)C(C)(C)C	4090.6	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N[Si](C)(C)C(C)(C)C)N=C1N[Si](C)(C)C(C)(C)C	3609.2	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N[Si](C)(C)C(C)(C)C)N=C1N[Si](C)(C)C(C)(C)C	4933.7	Standard polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl	3972.2	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl	3759.4	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl	5364.7	Standard polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)N(C(N)=NCC2=CC=C(Cl)C(Cl)=C2)[Si](C)(C)C(C)(C)C)N=C1Cl	3999.3	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)N(C(N)=NCC2=CC=C(Cl)C(Cl)=C2)[Si](C)(C)C(C)(C)C)N=C1Cl	3643.8	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)N(C(N)=NCC2=CC=C(Cl)C(Cl)=C2)[Si](C)(C)C(C)(C)C)N=C1Cl	5288.6	Standard polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=NCC1=CC=C(Cl)C(Cl)=C1	3869.3	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=NCC1=CC=C(Cl)C(Cl)=C1	3663.6	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=NCC1=CC=C(Cl)C(Cl)=C1	5555.3	Standard polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N)C(N)=NCC1=CC=C(Cl)C(Cl)=C1	3898.2	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N)C(N)=NCC1=CC=C(Cl)C(Cl)=C1	3700.8	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N)C(N)=NCC1=CC=C(Cl)C(Cl)=C1	5542.7	Standard polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(C(=O)NC(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	3976.5	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(C(=O)NC(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	3633.6	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(C(=O)NC(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	5088.0	Standard polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N[Si](C)(C)C(C)(C)C)N=C1N)[Si](C)(C)C(C)(C)C	3959.6	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N[Si](C)(C)C(C)(C)C)N=C1N)[Si](C)(C)C(C)(C)C	3544.8	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N[Si](C)(C)C(C)(C)C)N=C1N)[Si](C)(C)C(C)(C)C	5033.7	Standard polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N	3965.3	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N	3648.4	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N	5088.7	Standard polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(Cl)N=C1C(=O)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3966.5	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(Cl)N=C1C(=O)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3633.9	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(Cl)N=C1C(=O)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5091.8	Standard polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N)N=C1N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3935.4	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N)N=C1N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3538.9	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N)N=C1N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5039.0	Standard polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3948.5	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3633.1	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5122.3	Standard polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N)N=C1N)C(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3871.2	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N)N=C1N)C(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3610.8	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)C1=NC(Cl)=C(N)N=C1N)C(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5177.5	Standard polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)N=C1C(=O)NC(N)=NCC1=CC=C(Cl)C(Cl)=C1	3951.3	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)N=C1C(=O)NC(N)=NCC1=CC=C(Cl)C(Cl)=C1	3768.8	Standard non polar	33892256
3',4'-Dichlorobenzamil,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)N=C1C(=O)NC(N)=NCC1=CC=C(Cl)C(Cl)=C1	5340.3	Standard polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)NC(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	4183.3	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)NC(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	3771.6	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C(C(=O)NC(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	4715.1	Standard polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4023.2	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3721.8	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4874.8	Standard polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl)[Si](C)(C)C(C)(C)C	4067.6	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl)[Si](C)(C)C(C)(C)C	3966.9	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)NC(N)=NCC2=CC=C(Cl)C(Cl)=C2)N=C1Cl)[Si](C)(C)C(C)(C)C	5105.8	Standard polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)N=C1C(=O)N(C(N)=NCC1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C	4072.2	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)N=C1C(=O)N(C(N)=NCC1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C	3867.8	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)N=C1C(=O)N(C(N)=NCC1=CC=C(Cl)C(Cl)=C1)[Si](C)(C)C(C)(C)C	5051.8	Standard polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)N(C(N)=NCC2=CC=C(Cl)C(Cl)=C2)[Si](C)(C)C(C)(C)C)N=C1Cl	4075.5	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)N(C(N)=NCC2=CC=C(Cl)C(Cl)=C2)[Si](C)(C)C(C)(C)C)N=C1Cl	3844.6	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C(=O)N(C(N)=NCC2=CC=C(Cl)C(Cl)=C2)[Si](C)(C)C(C)(C)C)N=C1Cl	5077.9	Standard polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N[Si](C)(C)C(C)(C)C)N=C1N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4152.3	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N[Si](C)(C)C(C)(C)C)N=C1N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3709.4	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N[Si](C)(C)C(C)(C)C)N=C1N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4615.9	Standard polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N[Si](C)(C)C(C)(C)C	4157.1	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N[Si](C)(C)C(C)(C)C	3818.5	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N[Si](C)(C)C(C)(C)C	4658.5	Standard polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N[Si](C)(C)C(C)(C)C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4171.5	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N[Si](C)(C)C(C)(C)C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3805.2	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N[Si](C)(C)C(C)(C)C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4683.1	Standard polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N)[Si](C)(C)C(C)(C)C	4120.9	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N)[Si](C)(C)C(C)(C)C	3830.1	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N)[Si](C)(C)C(C)(C)C	4892.1	Standard polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(C(=O)N(C(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	4108.5	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(C(=O)N(C(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	3783.0	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(C(=O)N(C(=NCC2=CC=C(Cl)C(Cl)=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1Cl	4803.2	Standard polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N)[Si](C)(C)C(C)(C)C	4051.7	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N)[Si](C)(C)C(C)(C)C	3762.8	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=NCC1=CC=C(Cl)C(Cl)=C1)N(C(=O)C1=NC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1N)[Si](C)(C)C(C)(C)C	4840.8	Standard polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4085.7	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3797.4	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)NC(=O)C1=NC(Cl)=C(N)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4923.7	Standard polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(Cl)N=C1C(=O)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4082.9	Semi standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(Cl)N=C1C(=O)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3773.1	Standard non polar	33892256
3',4'-Dichlorobenzamil,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(N)=C(Cl)N=C1C(=O)N(C(=NCC1=CC=C(Cl)C(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4810.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4'-Dichlorobenzamil GC-MS (Non-derivatized) - 70eV, Positive	splash10-0r6r-2922000000-ac9eee8971b99bb52ba1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4'-Dichlorobenzamil GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4'-Dichlorobenzamil 10V, Positive-QTOF	splash10-000i-0009000000-e155c6924e624b5fe648	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4'-Dichlorobenzamil 20V, Positive-QTOF	splash10-0079-0539000000-a12fa3075b76d6b3425a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4'-Dichlorobenzamil 40V, Positive-QTOF	splash10-0aor-0924000000-ce7cff93f060257d394d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4'-Dichlorobenzamil 10V, Negative-QTOF	splash10-000i-0149000000-9cbff917c8e9e515100f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4'-Dichlorobenzamil 20V, Negative-QTOF	splash10-00di-1912000000-b8010c91818258026e4f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4'-Dichlorobenzamil 40V, Negative-QTOF	splash10-00lu-8910000000-a2de61959aabbd17a10c	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

102749

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

114771

PDB ID

Not Available

ChEBI ID

125553

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3',4'-Dichlorobenzamil (HMDB0246109)

MOL for HMDB0246109 (3',4'-Dichlorobenzamil)

3D MOL for HMDB0246109 (3',4'-Dichlorobenzamil)

3D SDF for HMDB0246109 (3',4'-Dichlorobenzamil)

3D-SDF for HMDB0246109 (3',4'-Dichlorobenzamil)

PDB for HMDB0246109 (3',4'-Dichlorobenzamil)

3D PDB for HMDB0246109 (3',4'-Dichlorobenzamil)

SMILES for HMDB0246109 (3',4'-Dichlorobenzamil)

INCHI for HMDB0246109 (3',4'-Dichlorobenzamil)

Structure for HMDB0246109 (3',4'-Dichlorobenzamil)

3D Structure for HMDB0246109 (3',4'-Dichlorobenzamil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra