Mrv1652307282022212D          

 13 12  0  0  0  0            999 V2000
    2.7770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    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
    2.0625    2.1434    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
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  4  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006236

> <DATABASE_NAME>
CDB

> <SMILES>
[H]\C(=N\OC(O)=NC)C(C)(C)SC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5-

> <INCHI_KEY>
QGLZXHRNAYXIBU-UITAMQMPSA-N

> <FORMULA>
C7H14N2O2S

> <MOLECULAR_WEIGHT>
190.26

> <EXACT_MASS>
190.077598873

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.90061213618325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-[2-methyl-2-(methylsulfanyl)propylidene][(methyl-C-hydroxycarbonimidoyl)oxy]amine

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.9676804337442808

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.75158478579913

> <JCHEM_PKA_STRONGEST_BASIC>
1.9506354323156443

> <JCHEM_POLAR_SURFACE_AREA>
54.18000000000001

> <JCHEM_REFRACTIVITY>
50.474000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-[2-methyl-2-(methylsulfanyl)propylidene][(methyl-C-hydroxycarbonimidoyl)oxy]amine

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006236

> <GENERIC_NAME>
Aldicarb

$$$$