Mrv0541 02241204112D          

 14 13  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    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
    0.8250    0.0000    0.0000 N   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
   -0.4125    0.7145    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
   -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 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  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
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0938

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)ON=C(C)C(C)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O4S/c1-5(6(2)14(4,11)12)9-13-7(10)8-3/h6H,1-4H3,(H,8,10)

> <INCHI_KEY>
CTJBHIROCMPUKL-UHFFFAOYSA-N

> <FORMULA>
C7H14N2O4S

> <MOLECULAR_WEIGHT>
222.262

> <EXACT_MASS>
222.067427636

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.51747244103996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-methanesulfonylbutan-2-ylidene)amino N-methylcarbamate

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.4255277363333335

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.608121053451367

> <JCHEM_PKA_STRONGEST_BASIC>
0.3736785468275827

> <JCHEM_POLAR_SURFACE_AREA>
84.82999999999998

> <JCHEM_REFRACTIVITY>
50.96020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
plant pin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0938

> <NAME>
Butoxycarboxim

> <CAS>
34681-23-7

> <SYNONYMS>
2-Butanone, 3-methylsulfonyl-, O-(N-methylcarbamoyl)oxime; 3-(Methylsulfonyl)-2-butanone O-(methylcarbamoyl)oxime; 3-(Sulfonyl)-O-((methylamino)carbonyl)oxime-2-butanone; 3-Mesylbutanone O-methylcarbamoyloxime; 3-Methylsulfonylbutanone O-methylcarbamoyloxime; 3-Methylsulphonylbutanone O-methylcarbamoyloxime; Butoxycarboxime; Caswell No. 120A; N-(methylcarbamoyloxy)-3-(methanesulfonyl)butan-2-imine; Plant pin

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

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