Mrv0541 09061400462D          

  8  7  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2453

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(C)=N/N(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3/b5-3+

> <INCHI_KEY>
IMAGWKUTFZRWSB-HWKANZROSA-N

> <FORMULA>
C4H8N2O

> <MOLECULAR_WEIGHT>
100.1191

> <EXACT_MASS>
100.063662888

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.303498660996045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N'-[(1E)-ethylidene]-N-methylformohydrazide

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-0.7837724643333334

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.582069043801492

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
27.047500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylidene gyromitrin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2453

> <NAME>
Gyromitrin

> <CAS>
16568-02-8

> <SYNONYMS>
Acetaldehyde formylmethylhydrazone; Acetaldehyde methylformylhydrazone; Acetaldehyde N-formyl-N-methylhydrazone; Acetaldehyde N-methyl-N-formylhydrazone; Acetaldehyde N-methylformylhydrazone; Acetaldehyde, N-formyl-N-methylhydrazone; Acetaldehyde-N-formyl-N-methylhydrazone; Acetaldehyde-N-methyl-N-formylhydrazone; Acetylaldehyde-N-methyl-N-formylhydrazone; Cetaldehyde methylformylhydrazone; Ethylidene gyromitrin; Ethylidenemethyl-Hydrazine carboxaldehyde; Ethylidenemethyl-Hydrazine carboxyaldehyde; Ethylidenemethyl-Hydrazinecarboxaldehyde; Ethylidenemethylhydrazinecarboxaldehyde, 9CI; Formic acid 2-ethylidene-1-methylhydrazide; Formic acid, 2-ethylidene-1-methylhydrazide; Formic acid, ethylidenemethylhydrazide; Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI); N'-Ethylidene-N-formyl-N-methylhydrazine; N'-Ethylidene-N-methylformic hydrazide; N'-Ethylidene-N-methylformohydrazide; N'-[(1E)-Ethylidene]-N-methylformic hydrazide; N'-[-Ethylidene]-N-methylformic hydrazide; N-Methyl-N-formyl hydrazone of acetaldehyde; N-Methyl-N-formylhydrazone acetaldehyde

> <TYPES>
Organic Compound; Hydrazine; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

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