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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:31:31 UTC

Update Date

2021-09-26 22:58:29 UTC

HMDB ID

HMDB0248279

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ambazone

Description

Ambazone belongs to the class of organic compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group. Based on a literature review a small amount of articles have been published on Ambazone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ambazone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ambazone 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

  Mrv1652309112103312D          

 16 16  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.7145    2.0625    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
   -0.0000    3.3000    0.0000 C   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
    0.7145    3.7125    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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12  3  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248279

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(N)=NNC1=CC=C(C=C1)N=NC(N)=S

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N7S/c9-7(10)14-12-5-1-3-6(4-2-5)13-15-8(11)16/h1-4,12H,(H2,11,16)(H4,9,10,14)

> <INCHI_KEY>
ANZIOUQAFBXNHU-UHFFFAOYSA-N

> <FORMULA>
C8H11N7S

> <MOLECULAR_WEIGHT>
237.29

> <EXACT_MASS>
237.079664556

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
24.367208818318304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(4-{[(diaminomethylidene)amino]amino}phenyl)imino]thiourea

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.124870782207553

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.667500112350444

> <JCHEM_PKA_STRONGEST_BASIC>
9.849778067974889

> <JCHEM_POLAR_SURFACE_AREA>
127.16999999999999

> <JCHEM_REFRACTIVITY>
68.78849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ambazone

> <JCHEM_VEBER_RULE>
0

$$$$

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   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -0.000   4.620   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.334   6.930   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       1.334   6.930   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0       1.334  -5.390   0.000  0.00  0.00           S+0
HETATM   16  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
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                                                            
CONECT   12    3   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0248279
HETATM    1  N1  UNL     1       4.990  -0.469  -1.270  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.014   0.532  -1.070  1.00  0.00           C  
HETATM    3  S1  UNL     1       2.881   0.775  -2.204  1.00  0.00           S  
HETATM    4  N2  UNL     1       3.981   1.345   0.095  1.00  0.00           N  
HETATM    5  N3  UNL     1       2.931   1.447   0.788  1.00  0.00           N  
HETATM    6  C2  UNL     1       1.721   0.787   0.489  1.00  0.00           C  
HETATM    7  C3  UNL     1       0.576   1.478   0.193  1.00  0.00           C  
HETATM    8  C4  UNL     1      -0.607   0.816  -0.099  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.669  -0.554  -0.102  1.00  0.00           C  
HETATM   10  N4  UNL     1      -1.888  -1.260  -0.402  1.00  0.00           N  
HETATM   11  N5  UNL     1      -3.018  -0.501  -0.695  1.00  0.00           N  
HETATM   12  C6  UNL     1      -3.629   0.083   0.263  1.00  0.00           C  
HETATM   13  N6  UNL     1      -3.140  -0.060   1.582  1.00  0.00           N  
HETATM   14  N7  UNL     1      -4.786   0.868   0.009  1.00  0.00           N  
HETATM   15  C7  UNL     1       0.477  -1.257   0.194  1.00  0.00           C  
HETATM   16  C8  UNL     1       1.649  -0.591   0.483  1.00  0.00           C  
HETATM   17  H1  UNL     1       5.321  -0.783  -2.201  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.431  -0.948  -0.435  1.00  0.00           H  
HETATM   19  H3  UNL     1       0.617   2.550   0.194  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.511   1.366  -0.332  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.892  -2.285  -0.394  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.921   0.779   2.167  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.971  -0.984   2.041  1.00  0.00           H  
HETATM   24  H8  UNL     1      -5.621   0.494  -0.527  1.00  0.00           H  
HETATM   25  H9  UNL     1      -4.893   1.858   0.329  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.413  -2.335   0.188  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.547  -1.148   0.715  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    3    4
CONECT    4    5    5
CONECT    5    6
CONECT    6    7    7   16
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   10   15
CONECT   10   11   21
CONECT   11   12   12
CONECT   12   13   14
CONECT   13   22   23
CONECT   14   24   25
CONECT   15   16   16   26
CONECT   16   27
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₁N₇S

Average Molecular Weight

237.29

Monoisotopic Molecular Weight

237.079664556

IUPAC Name

[(4-{[(diaminomethylidene)amino]amino}phenyl)imino]thiourea

Traditional Name

ambazone

CAS Registry Number

Not Available

SMILES

NC(N)=NNC1=CC=C(C=C1)N=NC(N)=S

InChI Identifier

InChI=1S/C8H11N7S/c9-7(10)14-12-5-1-3-6(4-2-5)13-15-8(11)16/h1-4,12H,(H2,11,16)(H4,9,10,14)

InChI Key

ANZIOUQAFBXNHU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylhydrazines

Direct Parent

Phenylhydrazines

Alternative Parents

Substituents

Phenylhydrazine
Guanidine
Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrazone
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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 (HMDB: HMDB0248279)

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	1.62	ALOGPS
logP	1.12	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.67	ChemAxon
pKa (Strongest Basic)	9.85	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	127.17 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	68.79 m³·mol⁻¹	ChemAxon
Polarizability	24.37 Å³	ChemAxon
Number of Rings	1	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]+	150.131	30932474
DeepCCS	[M-H]-	147.773	30932474
DeepCCS	[M-2H]-	181.802	30932474
DeepCCS	[M+Na]+	156.601	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ambazone	NC(N)=NNC1=CC=C(C=C1)N=NC(N)=S	3858.1	Standard polar	33892256
Ambazone	NC(N)=NNC1=CC=C(C=C1)N=NC(N)=S	2231.1	Standard non polar	33892256
Ambazone	NC(N)=NNC1=CC=C(C=C1)N=NC(N)=S	3282.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ambazone,1TMS,isomer #1	C[Si](C)(C)NC(N)=NNC1=CC=C(N=NC(N)=S)C=C1	3045.3	Semi standard non polar	33892256
Ambazone,1TMS,isomer #1	C[Si](C)(C)NC(N)=NNC1=CC=C(N=NC(N)=S)C=C1	2780.1	Standard non polar	33892256
Ambazone,1TMS,isomer #1	C[Si](C)(C)NC(N)=NNC1=CC=C(N=NC(N)=S)C=C1	5836.0	Standard polar	33892256
Ambazone,1TMS,isomer #2	C[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N)N)C=C1	3045.0	Semi standard non polar	33892256
Ambazone,1TMS,isomer #2	C[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N)N)C=C1	2596.0	Standard non polar	33892256
Ambazone,1TMS,isomer #2	C[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N)N)C=C1	5604.7	Standard polar	33892256
Ambazone,1TMS,isomer #3	C[Si](C)(C)N(N=C(N)N)C1=CC=C(N=NC(N)=S)C=C1	2907.1	Semi standard non polar	33892256
Ambazone,1TMS,isomer #3	C[Si](C)(C)N(N=C(N)N)C1=CC=C(N=NC(N)=S)C=C1	2730.0	Standard non polar	33892256
Ambazone,1TMS,isomer #3	C[Si](C)(C)N(N=C(N)N)C1=CC=C(N=NC(N)=S)C=C1	5538.9	Standard polar	33892256
Ambazone,2TMS,isomer #1	C[Si](C)(C)NC(=NNC1=CC=C(N=NC(N)=S)C=C1)N[Si](C)(C)C	3170.4	Semi standard non polar	33892256
Ambazone,2TMS,isomer #1	C[Si](C)(C)NC(=NNC1=CC=C(N=NC(N)=S)C=C1)N[Si](C)(C)C	2803.3	Standard non polar	33892256
Ambazone,2TMS,isomer #1	C[Si](C)(C)NC(=NNC1=CC=C(N=NC(N)=S)C=C1)N[Si](C)(C)C	5538.4	Standard polar	33892256
Ambazone,2TMS,isomer #2	C[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N)N[Si](C)(C)C)C=C1	3047.5	Semi standard non polar	33892256
Ambazone,2TMS,isomer #2	C[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N)N[Si](C)(C)C)C=C1	2661.9	Standard non polar	33892256
Ambazone,2TMS,isomer #2	C[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N)N[Si](C)(C)C)C=C1	5447.8	Standard polar	33892256
Ambazone,2TMS,isomer #3	C[Si](C)(C)N(C(N)=NNC1=CC=C(N=NC(N)=S)C=C1)[Si](C)(C)C	3125.4	Semi standard non polar	33892256
Ambazone,2TMS,isomer #3	C[Si](C)(C)N(C(N)=NNC1=CC=C(N=NC(N)=S)C=C1)[Si](C)(C)C	2833.8	Standard non polar	33892256
Ambazone,2TMS,isomer #3	C[Si](C)(C)N(C(N)=NNC1=CC=C(N=NC(N)=S)C=C1)[Si](C)(C)C	5716.2	Standard polar	33892256
Ambazone,2TMS,isomer #4	C[Si](C)(C)NC(N)=NN(C1=CC=C(N=NC(N)=S)C=C1)[Si](C)(C)C	2950.2	Semi standard non polar	33892256
Ambazone,2TMS,isomer #4	C[Si](C)(C)NC(N)=NN(C1=CC=C(N=NC(N)=S)C=C1)[Si](C)(C)C	2823.6	Standard non polar	33892256
Ambazone,2TMS,isomer #4	C[Si](C)(C)NC(N)=NN(C1=CC=C(N=NC(N)=S)C=C1)[Si](C)(C)C	5332.0	Standard polar	33892256
Ambazone,2TMS,isomer #5	C[Si](C)(C)N(C(=S)N=NC1=CC=C(NN=C(N)N)C=C1)[Si](C)(C)C	3088.8	Semi standard non polar	33892256
Ambazone,2TMS,isomer #5	C[Si](C)(C)N(C(=S)N=NC1=CC=C(NN=C(N)N)C=C1)[Si](C)(C)C	2721.2	Standard non polar	33892256
Ambazone,2TMS,isomer #5	C[Si](C)(C)N(C(=S)N=NC1=CC=C(NN=C(N)N)C=C1)[Si](C)(C)C	5474.7	Standard polar	33892256
Ambazone,2TMS,isomer #6	C[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N)N)[Si](C)(C)C)C=C1	2901.6	Semi standard non polar	33892256
Ambazone,2TMS,isomer #6	C[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N)N)[Si](C)(C)C)C=C1	2684.1	Standard non polar	33892256
Ambazone,2TMS,isomer #6	C[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N)N)[Si](C)(C)C)C=C1	5035.2	Standard polar	33892256
Ambazone,3TMS,isomer #1	C[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N[Si](C)(C)C)N[Si](C)(C)C)C=C1	3106.6	Semi standard non polar	33892256
Ambazone,3TMS,isomer #1	C[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N[Si](C)(C)C)N[Si](C)(C)C)C=C1	2623.8	Standard non polar	33892256
Ambazone,3TMS,isomer #1	C[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N[Si](C)(C)C)N[Si](C)(C)C)C=C1	5118.9	Standard polar	33892256
Ambazone,3TMS,isomer #2	C[Si](C)(C)NC(=NNC1=CC=C(N=NC(N)=S)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3118.3	Semi standard non polar	33892256
Ambazone,3TMS,isomer #2	C[Si](C)(C)NC(=NNC1=CC=C(N=NC(N)=S)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2859.6	Standard non polar	33892256
Ambazone,3TMS,isomer #2	C[Si](C)(C)NC(=NNC1=CC=C(N=NC(N)=S)C=C1)N([Si](C)(C)C)[Si](C)(C)C	5240.4	Standard polar	33892256
Ambazone,3TMS,isomer #3	C[Si](C)(C)NC(=NN(C1=CC=C(N=NC(N)=S)C=C1)[Si](C)(C)C)N[Si](C)(C)C	3035.7	Semi standard non polar	33892256
Ambazone,3TMS,isomer #3	C[Si](C)(C)NC(=NN(C1=CC=C(N=NC(N)=S)C=C1)[Si](C)(C)C)N[Si](C)(C)C	2745.8	Standard non polar	33892256
Ambazone,3TMS,isomer #3	C[Si](C)(C)NC(=NN(C1=CC=C(N=NC(N)=S)C=C1)[Si](C)(C)C)N[Si](C)(C)C	5129.8	Standard polar	33892256
Ambazone,3TMS,isomer #4	C[Si](C)(C)NC(N)=NNC1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3072.5	Semi standard non polar	33892256
Ambazone,3TMS,isomer #4	C[Si](C)(C)NC(N)=NNC1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2755.6	Standard non polar	33892256
Ambazone,3TMS,isomer #4	C[Si](C)(C)NC(N)=NNC1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1	5337.1	Standard polar	33892256
Ambazone,3TMS,isomer #5	C[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N)N[Si](C)(C)C)[Si](C)(C)C)C=C1	2918.2	Semi standard non polar	33892256
Ambazone,3TMS,isomer #5	C[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N)N[Si](C)(C)C)[Si](C)(C)C)C=C1	2696.3	Standard non polar	33892256
Ambazone,3TMS,isomer #5	C[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N)N[Si](C)(C)C)[Si](C)(C)C)C=C1	4849.0	Standard polar	33892256
Ambazone,3TMS,isomer #6	C[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3066.6	Semi standard non polar	33892256
Ambazone,3TMS,isomer #6	C[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2738.4	Standard non polar	33892256
Ambazone,3TMS,isomer #6	C[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C=C1	5263.8	Standard polar	33892256
Ambazone,3TMS,isomer #7	C[Si](C)(C)N(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(N=NC(N)=S)C=C1	2979.2	Semi standard non polar	33892256
Ambazone,3TMS,isomer #7	C[Si](C)(C)N(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(N=NC(N)=S)C=C1	2915.4	Standard non polar	33892256
Ambazone,3TMS,isomer #7	C[Si](C)(C)N(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(N=NC(N)=S)C=C1	5250.2	Standard polar	33892256
Ambazone,3TMS,isomer #8	C[Si](C)(C)N(N=C(N)N)C1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2930.6	Semi standard non polar	33892256
Ambazone,3TMS,isomer #8	C[Si](C)(C)N(N=C(N)N)C1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2797.9	Standard non polar	33892256
Ambazone,3TMS,isomer #8	C[Si](C)(C)N(N=C(N)N)C1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4874.0	Standard polar	33892256
Ambazone,4TMS,isomer #1	C[Si](C)(C)NC(=NNC1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N[Si](C)(C)C	3122.3	Semi standard non polar	33892256
Ambazone,4TMS,isomer #1	C[Si](C)(C)NC(=NNC1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N[Si](C)(C)C	2708.4	Standard non polar	33892256
Ambazone,4TMS,isomer #1	C[Si](C)(C)NC(=NNC1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N[Si](C)(C)C	4705.8	Standard polar	33892256
Ambazone,4TMS,isomer #2	C[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C=C1	2986.5	Semi standard non polar	33892256
Ambazone,4TMS,isomer #2	C[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C=C1	2574.5	Standard non polar	33892256
Ambazone,4TMS,isomer #2	C[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C=C1	4549.1	Standard polar	33892256
Ambazone,4TMS,isomer #3	C[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3047.2	Semi standard non polar	33892256
Ambazone,4TMS,isomer #3	C[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2656.8	Standard non polar	33892256
Ambazone,4TMS,isomer #3	C[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4626.8	Standard polar	33892256
Ambazone,4TMS,isomer #4	C[Si](C)(C)N(C(=NNC1=CC=C(N=NC(N)=S)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3025.1	Semi standard non polar	33892256
Ambazone,4TMS,isomer #4	C[Si](C)(C)N(C(=NNC1=CC=C(N=NC(N)=S)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3000.8	Standard non polar	33892256
Ambazone,4TMS,isomer #4	C[Si](C)(C)N(C(=NNC1=CC=C(N=NC(N)=S)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4919.0	Standard polar	33892256
Ambazone,4TMS,isomer #5	C[Si](C)(C)NC(=NN(C1=CC=C(N=NC(N)=S)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2962.0	Semi standard non polar	33892256
Ambazone,4TMS,isomer #5	C[Si](C)(C)NC(=NN(C1=CC=C(N=NC(N)=S)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2831.4	Standard non polar	33892256
Ambazone,4TMS,isomer #5	C[Si](C)(C)NC(=NN(C1=CC=C(N=NC(N)=S)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4871.3	Standard polar	33892256
Ambazone,4TMS,isomer #6	C[Si](C)(C)N(C(=S)N=NC1=CC=C(NN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3108.7	Semi standard non polar	33892256
Ambazone,4TMS,isomer #6	C[Si](C)(C)N(C(=S)N=NC1=CC=C(NN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2823.0	Standard non polar	33892256
Ambazone,4TMS,isomer #6	C[Si](C)(C)N(C(=S)N=NC1=CC=C(NN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	5048.4	Standard polar	33892256
Ambazone,4TMS,isomer #7	C[Si](C)(C)NC(N)=NN(C1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2953.4	Semi standard non polar	33892256
Ambazone,4TMS,isomer #7	C[Si](C)(C)NC(N)=NN(C1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2803.9	Standard non polar	33892256
Ambazone,4TMS,isomer #7	C[Si](C)(C)NC(N)=NN(C1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	4587.8	Standard polar	33892256
Ambazone,4TMS,isomer #8	C[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2933.0	Semi standard non polar	33892256
Ambazone,4TMS,isomer #8	C[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2812.3	Standard non polar	33892256
Ambazone,4TMS,isomer #8	C[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4662.5	Standard polar	33892256
Ambazone,5TMS,isomer #1	C[Si](C)(C)NC(=NNC1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3091.0	Semi standard non polar	33892256
Ambazone,5TMS,isomer #1	C[Si](C)(C)NC(=NNC1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2756.4	Standard non polar	33892256
Ambazone,5TMS,isomer #1	C[Si](C)(C)NC(=NNC1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4237.5	Standard polar	33892256
Ambazone,5TMS,isomer #2	C[Si](C)(C)NC(=NN(C1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C)N[Si](C)(C)C	3012.0	Semi standard non polar	33892256
Ambazone,5TMS,isomer #2	C[Si](C)(C)NC(=NN(C1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C)N[Si](C)(C)C	2675.1	Standard non polar	33892256
Ambazone,5TMS,isomer #2	C[Si](C)(C)NC(=NN(C1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C)N[Si](C)(C)C	4129.1	Standard polar	33892256
Ambazone,5TMS,isomer #3	C[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2955.2	Semi standard non polar	33892256
Ambazone,5TMS,isomer #3	C[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2671.7	Standard non polar	33892256
Ambazone,5TMS,isomer #3	C[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4201.4	Standard polar	33892256
Ambazone,5TMS,isomer #4	C[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3018.1	Semi standard non polar	33892256
Ambazone,5TMS,isomer #4	C[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2802.1	Standard non polar	33892256
Ambazone,5TMS,isomer #4	C[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4177.6	Standard polar	33892256
Ambazone,5TMS,isomer #5	C[Si](C)(C)N(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(N=NC(N)=S)C=C1	2960.8	Semi standard non polar	33892256
Ambazone,5TMS,isomer #5	C[Si](C)(C)N(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(N=NC(N)=S)C=C1	2978.6	Standard non polar	33892256
Ambazone,5TMS,isomer #5	C[Si](C)(C)N(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(N=NC(N)=S)C=C1	4621.8	Standard polar	33892256
Ambazone,5TMS,isomer #6	C[Si](C)(C)N(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3054.9	Semi standard non polar	33892256
Ambazone,5TMS,isomer #6	C[Si](C)(C)N(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2901.8	Standard non polar	33892256
Ambazone,5TMS,isomer #6	C[Si](C)(C)N(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4423.0	Standard polar	33892256
Ambazone,6TMS,isomer #1	C[Si](C)(C)N(C(=S)N=NC1=CC=C(NN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3153.5	Semi standard non polar	33892256
Ambazone,6TMS,isomer #1	C[Si](C)(C)N(C(=S)N=NC1=CC=C(NN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2890.7	Standard non polar	33892256
Ambazone,6TMS,isomer #1	C[Si](C)(C)N(C(=S)N=NC1=CC=C(NN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3778.4	Standard polar	33892256
Ambazone,6TMS,isomer #2	C[Si](C)(C)NC(=NN(C1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3049.4	Semi standard non polar	33892256
Ambazone,6TMS,isomer #2	C[Si](C)(C)NC(=NN(C1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2770.0	Standard non polar	33892256
Ambazone,6TMS,isomer #2	C[Si](C)(C)NC(=NN(C1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3810.0	Standard polar	33892256
Ambazone,6TMS,isomer #3	C[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2976.4	Semi standard non polar	33892256
Ambazone,6TMS,isomer #3	C[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2825.4	Standard non polar	33892256
Ambazone,6TMS,isomer #3	C[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3815.2	Standard polar	33892256
Ambazone,7TMS,isomer #1	C[Si](C)(C)N(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3164.0	Semi standard non polar	33892256
Ambazone,7TMS,isomer #1	C[Si](C)(C)N(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2908.7	Standard non polar	33892256
Ambazone,7TMS,isomer #1	C[Si](C)(C)N(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(N=NC(=S)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3478.7	Standard polar	33892256
Ambazone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NNC1=CC=C(N=NC(N)=S)C=C1	3267.6	Semi standard non polar	33892256
Ambazone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NNC1=CC=C(N=NC(N)=S)C=C1	2945.2	Standard non polar	33892256
Ambazone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NNC1=CC=C(N=NC(N)=S)C=C1	5823.3	Standard polar	33892256
Ambazone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N)N)C=C1	3215.8	Semi standard non polar	33892256
Ambazone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N)N)C=C1	2800.6	Standard non polar	33892256
Ambazone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N)N)C=C1	5560.1	Standard polar	33892256
Ambazone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(N=C(N)N)C1=CC=C(N=NC(N)=S)C=C1	3178.6	Semi standard non polar	33892256
Ambazone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(N=C(N)N)C1=CC=C(N=NC(N)=S)C=C1	2922.6	Standard non polar	33892256
Ambazone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(N=C(N)N)C1=CC=C(N=NC(N)=S)C=C1	5517.1	Standard polar	33892256
Ambazone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NNC1=CC=C(N=NC(N)=S)C=C1)N[Si](C)(C)C(C)(C)C	3549.6	Semi standard non polar	33892256
Ambazone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NNC1=CC=C(N=NC(N)=S)C=C1)N[Si](C)(C)C(C)(C)C	3150.9	Standard non polar	33892256
Ambazone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NNC1=CC=C(N=NC(N)=S)C=C1)N[Si](C)(C)C(C)(C)C	5340.7	Standard polar	33892256
Ambazone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N)N[Si](C)(C)C(C)(C)C)C=C1	3454.7	Semi standard non polar	33892256
Ambazone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N)N[Si](C)(C)C(C)(C)C)C=C1	3048.5	Standard non polar	33892256
Ambazone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N)N[Si](C)(C)C(C)(C)C)C=C1	5446.8	Standard polar	33892256
Ambazone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(N)=NNC1=CC=C(N=NC(N)=S)C=C1)[Si](C)(C)C(C)(C)C	3540.5	Semi standard non polar	33892256
Ambazone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(N)=NNC1=CC=C(N=NC(N)=S)C=C1)[Si](C)(C)C(C)(C)C	3198.4	Standard non polar	33892256
Ambazone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(N)=NNC1=CC=C(N=NC(N)=S)C=C1)[Si](C)(C)C(C)(C)C	5687.0	Standard polar	33892256
Ambazone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NN(C1=CC=C(N=NC(N)=S)C=C1)[Si](C)(C)C(C)(C)C	3397.3	Semi standard non polar	33892256
Ambazone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NN(C1=CC=C(N=NC(N)=S)C=C1)[Si](C)(C)C(C)(C)C	3177.7	Standard non polar	33892256
Ambazone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NN(C1=CC=C(N=NC(N)=S)C=C1)[Si](C)(C)C(C)(C)C	5297.0	Standard polar	33892256
Ambazone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=S)N=NC1=CC=C(NN=C(N)N)C=C1)[Si](C)(C)C(C)(C)C	3488.0	Semi standard non polar	33892256
Ambazone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=S)N=NC1=CC=C(NN=C(N)N)C=C1)[Si](C)(C)C(C)(C)C	3116.8	Standard non polar	33892256
Ambazone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=S)N=NC1=CC=C(NN=C(N)N)C=C1)[Si](C)(C)C(C)(C)C	5410.7	Standard polar	33892256
Ambazone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N)N)[Si](C)(C)C(C)(C)C)C=C1	3412.0	Semi standard non polar	33892256
Ambazone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N)N)[Si](C)(C)C(C)(C)C)C=C1	3087.0	Standard non polar	33892256
Ambazone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N)N)[Si](C)(C)C(C)(C)C)C=C1	4984.3	Standard polar	33892256
Ambazone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1	3636.8	Semi standard non polar	33892256
Ambazone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1	3163.7	Standard non polar	33892256
Ambazone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1	4835.1	Standard polar	33892256
Ambazone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NNC1=CC=C(N=NC(N)=S)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3661.3	Semi standard non polar	33892256
Ambazone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NNC1=CC=C(N=NC(N)=S)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3462.5	Standard non polar	33892256
Ambazone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NNC1=CC=C(N=NC(N)=S)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5060.2	Standard polar	33892256
Ambazone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NN(C1=CC=C(N=NC(N)=S)C=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3599.9	Semi standard non polar	33892256
Ambazone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NN(C1=CC=C(N=NC(N)=S)C=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3249.3	Standard non polar	33892256
Ambazone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NN(C1=CC=C(N=NC(N)=S)C=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4982.8	Standard polar	33892256
Ambazone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NNC1=CC=C(N=NC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3661.3	Semi standard non polar	33892256
Ambazone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NNC1=CC=C(N=NC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3351.6	Standard non polar	33892256
Ambazone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NNC1=CC=C(N=NC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5253.5	Standard polar	33892256
Ambazone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3506.4	Semi standard non polar	33892256
Ambazone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3218.2	Standard non polar	33892256
Ambazone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4770.7	Standard polar	33892256
Ambazone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3649.1	Semi standard non polar	33892256
Ambazone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3322.5	Standard non polar	33892256
Ambazone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5205.0	Standard polar	33892256
Ambazone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(N=NC(N)=S)C=C1	3573.7	Semi standard non polar	33892256
Ambazone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(N=NC(N)=S)C=C1	3414.5	Standard non polar	33892256
Ambazone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(N=NC(N)=S)C=C1	5219.1	Standard polar	33892256
Ambazone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(N=C(N)N)C1=CC=C(N=NC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3569.5	Semi standard non polar	33892256
Ambazone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(N=C(N)N)C1=CC=C(N=NC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3376.6	Standard non polar	33892256
Ambazone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(N=C(N)N)C1=CC=C(N=NC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4789.0	Standard polar	33892256
Ambazone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NNC1=CC=C(N=NC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	3838.7	Semi standard non polar	33892256
Ambazone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NNC1=CC=C(N=NC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	3392.7	Standard non polar	33892256
Ambazone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NNC1=CC=C(N=NC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	4541.1	Standard polar	33892256
Ambazone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3692.7	Semi standard non polar	33892256
Ambazone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3209.1	Standard non polar	33892256
Ambazone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4389.0	Standard polar	33892256
Ambazone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3754.3	Semi standard non polar	33892256
Ambazone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3418.6	Standard non polar	33892256
Ambazone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4489.9	Standard polar	33892256
Ambazone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=NNC1=CC=C(N=NC(N)=S)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3772.9	Semi standard non polar	33892256
Ambazone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=NNC1=CC=C(N=NC(N)=S)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3713.1	Standard non polar	33892256
Ambazone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=NNC1=CC=C(N=NC(N)=S)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4840.9	Standard polar	33892256
Ambazone,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NN(C1=CC=C(N=NC(N)=S)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3716.0	Semi standard non polar	33892256
Ambazone,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NN(C1=CC=C(N=NC(N)=S)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3517.2	Standard non polar	33892256
Ambazone,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=NN(C1=CC=C(N=NC(N)=S)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4828.9	Standard polar	33892256
Ambazone,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=S)N=NC1=CC=C(NN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3840.8	Semi standard non polar	33892256
Ambazone,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=S)N=NC1=CC=C(NN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3566.8	Standard non polar	33892256
Ambazone,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=S)N=NC1=CC=C(NN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5043.9	Standard polar	33892256
Ambazone,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(N)=NN(C1=CC=C(N=NC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3714.4	Semi standard non polar	33892256
Ambazone,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(N)=NN(C1=CC=C(N=NC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3441.9	Standard non polar	33892256
Ambazone,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(N)=NN(C1=CC=C(N=NC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4574.4	Standard polar	33892256
Ambazone,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3695.0	Semi standard non polar	33892256
Ambazone,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3411.4	Standard non polar	33892256
Ambazone,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4658.6	Standard polar	33892256
Ambazone,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NNC1=CC=C(N=NC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3981.7	Semi standard non polar	33892256
Ambazone,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NNC1=CC=C(N=NC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3631.2	Standard non polar	33892256
Ambazone,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NNC1=CC=C(N=NC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4200.4	Standard polar	33892256
Ambazone,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NN(C1=CC=C(N=NC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3919.4	Semi standard non polar	33892256
Ambazone,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NN(C1=CC=C(N=NC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3432.2	Standard non polar	33892256
Ambazone,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NN(C1=CC=C(N=NC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4116.6	Standard polar	33892256
Ambazone,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3828.6	Semi standard non polar	33892256
Ambazone,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3479.9	Standard non polar	33892256
Ambazone,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(N(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4164.7	Standard polar	33892256
Ambazone,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3896.6	Semi standard non polar	33892256
Ambazone,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3649.2	Standard non polar	33892256
Ambazone,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=S)N=NC1=CC=C(NN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4152.9	Standard polar	33892256
Ambazone,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(N=NC(N)=S)C=C1	3894.8	Semi standard non polar	33892256
Ambazone,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(N=NC(N)=S)C=C1	3709.4	Standard non polar	33892256
Ambazone,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(N=NC(N)=S)C=C1	4644.3	Standard polar	33892256
Ambazone,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(N=NC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3959.2	Semi standard non polar	33892256
Ambazone,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(N=NC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3615.8	Standard non polar	33892256
Ambazone,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(N=NC(=S)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4501.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ambazone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9620000000-7f46c86f2ed038e15a15	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ambazone 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 - Ambazone 10V, Positive-QTOF	splash10-000i-0090000000-64f64e5d0b2f297fda83	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambazone 20V, Positive-QTOF	splash10-0079-0490000000-6e5ddaa7c409ff699c9b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambazone 40V, Positive-QTOF	splash10-05fr-1900000000-eefdc6b807a3ea0ff5d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambazone 10V, Negative-QTOF	splash10-000i-2090000000-4bdb517622882dbafce3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambazone 20V, Negative-QTOF	splash10-052f-9210000000-224d6fca9a49c849ef76	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambazone 40V, Negative-QTOF	splash10-001i-3900000000-e34d272315416a9db2ad	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

34235012

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ambazone

METLIN ID

Not Available

PubChem Compound

73950

PDB ID

Not Available

ChEBI ID

Not Available

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 Ambazone (HMDB0248279)

MOL for HMDB0248279 (Ambazone)

3D MOL for HMDB0248279 (Ambazone)

3D SDF for HMDB0248279 (Ambazone)

3D-SDF for HMDB0248279 (Ambazone)

PDB for HMDB0248279 (Ambazone)

3D PDB for HMDB0248279 (Ambazone)

SMILES for HMDB0248279 (Ambazone)

INCHI for HMDB0248279 (Ambazone)

Structure for HMDB0248279 (Ambazone)

3D Structure for HMDB0248279 (Ambazone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra